chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
6.422527769470215,
7.712527769470215,
11.542241769470214
],
[
5.57731,
7.224657769470215,
11.948672769470214
],
[
6.623467769470214,
7.438637769470215,
10.558457769470214
],
[
3.48649,
10.316307769470214,
9.159327769470215
],
[
3.59241,
11.141737769470215,
9.747437769470215
],
[
2.93498,
9.581707769470215,
9.574137769470216
],
[
10.897167769470215,
10.110317769470214,
0.39262
],
[
10.586327769470214,
11.047177769470215,
0.052851
],
[
11.240147769470214,
9.585997769470215,
12.057797769470215
],
[
9.056787769470215,
2.38852,
5.80538
],
[
8.899937769470215,
2.91418,
6.66549
],
[
10.022587769470215,
2.07746,
5.81572
],
[
7.468027769470215,
1.93829,
2.45015
],
[
7.916977769470215,
2.77497,
2.8065
],
[
6.467447769470215,
1.93158,
2.55565
],
[
11.867675769470214,
10.211777769470215,
3.04148
],
[
11.437017769470215,
10.455597769470215,
3.96196
],
[
11.195227769470215,
10.191837769470215,
2.27688
],
[
5.46966,
0.201494,
9.387697769470215
],
[
5.80772,
11.756448769470214,
9.829397769470216
],
[
6.276527769470214,
0.780955,
9.207817769470214
],
[
8.713607769470215,
7.9601077694702145,
0.775551
],
[
7.736307769470215,
8.033137769470216,
0.419514
],
[
9.080327769470214,
8.882917769470215,
0.931105
],
[
2.99155,
1.23026,
9.738917769470214
],
[
3.00869,
2.26221,
9.873587769470214
],
[
3.93496,
0.864454,
9.564317769470215
],
[
0.386991,
2.986,
4.42501
],
[
12.284289769470215,
2.1791,
4.81786
],
[
0.870845,
2.67706,
3.56338
],
[
10.327017769470215,
10.712517769470216,
5.31169
],
[
10.208567769470214,
10.811407769470215,
6.29555
],
[
9.392947769470215,
10.931827769470214,
4.91342
],
[
1.10536,
0.00381574,
3.08584
],
[
0.337532,
11.776510769470216,
3.25726
],
[
0.878942,
0.662523,
2.33058
],
[
4.94723,
2.67391,
3.08394
],
[
4.66742,
2.44266,
4.00483
],
[
4.24977,
2.37077,
2.38552
],
[
10.372137769470214,
0.0514192,
9.582567769470215
],
[
10.710317769470215,
0.0219925,
10.585567769470215
],
[
11.105237769470214,
0.434642,
9.016007769470214
],
[
4.19114,
0.975931,
5.207
],
[
5.13369,
0.675652,
5.36503
],
[
3.63181,
0.241741,
5.62452
],
[
0.230592,
5.8608,
4.56036
],
[
11.766944769470214,
6.1317477694702145,
5.01326
],
[
0.136766,
4.90824,
4.25369
],
[
4.37474,
7.3316577694702145,
6.03852
],
[
4.56923,
8.175457769470214,
6.560487769470215
],
[
5.20844,
7.132557769470215,
5.52155
],
[
7.914887769470215,
5.15681,
0.353451
],
[
8.274567769470215,
6.0821277694702145,
0.469231
],
[
7.183297769470215,
5.00096,
1.03736
],
[
2.16509,
7.862117769470215,
4.38766
],
[
3.07626,
7.683327769470215,
4.76651
],
[
1.54152,
7.075157769470215,
4.56192
],
[
6.124337769470215,
10.500597769470215,
10.961997769470216
],
[
5.88425,
10.818817769470215,
11.886473769470214
],
[
6.273267769470215,
9.488777769470214,
10.937167769470214
],
[
12.391768269470214,
1.52406,
8.357397769470214
],
[
0.819203,
1.13162,
8.573817769470214
],
[
0.0395459,
2.50701,
8.295457769470215
],
[
10.660467769470214,
5.36138,
8.354557769470215
],
[
11.458114769470214,
4.91192,
7.9483777694702145
],
[
9.821017769470215,
4.77092,
8.181367769470214
],
[
8.834367769470216,
4.11957,
3.42385
],
[
9.147587769470215,
5.08099,
3.38378
],
[
8.827337769470216,
3.75597,
4.35171
],
[
11.248797769470215,
0.383234,
12.235776769470215
],
[
11.163057769470214,
1.09304,
0.492448
],
[
12.270905769470215,
0.218365,
12.172873769470215
],
[
8.553517769470215,
3.67234,
8.116347769470215
],
[
8.398787769470214,
2.87718,
8.732457769470216
],
[
7.663047769470215,
4.09986,
7.812377769470215
],
[
9.479937769470215,
7.8818877694702145,
8.551467769470214
],
[
8.517897769470215,
7.834697769470215,
8.808967769470215
],
[
9.927897769470215,
6.988867769470215,
8.889647769470216
],
[
1.7219,
9.391937769470214,
2.08175
],
[
0.935421,
9.891387769470215,
2.58491
],
[
2.24998,
8.780527769470215,
2.68123
],
[
11.586928769470214,
0.973039,
5.83512
],
[
11.225277769470214,
0.0228921,
5.78292
],
[
11.815902769470215,
1.18623,
6.810107769470215
],
[
5.06575,
9.810987769470215,
4.23234
],
[
4.62897,
8.900347769470216,
4.38989
],
[
4.36612,
10.402757769470215,
3.80609
],
[
3.35732,
9.937167769470214,
12.439030279470215
],
[
3.83661,
10.779787769470214,
0.257048
],
[
2.56795,
9.744717769470215,
0.616875
],
[
10.440287769470215,
6.879757769470215,
5.74537
],
[
10.127487769470214,
6.691867769470215,
6.734707769470215
],
[
9.674077769470214,
7.3370077694702145,
5.33169
],
[
6.830007769470215,
0.526177,
5.80681
],
[
7.292217769470215,
12.201823769470215,
5.3136
],
[
7.507297769470215,
1.2777,
6.00843
],
[
9.935207769470214,
2.60718,
1.11499
],
[
9.689927769470215,
3.23123,
1.88435
],
[
10.498817769470215,
2.99008,
0.376273
],
[
3.90502,
1.66055,
0.784658
],
[
4.39082,
0.779586,
0.793161
],
[
4.50388,
2.35517,
0.324053
],
[
8.138517769470216,
11.827653769470215,
1.39754
],
[
8.283387769470215,
0.316552,
1.72575
],
[
8.706727769470215,
11.534264769470214,
0.620586
],
[
1.47232,
6.558657769470215,
11.658607769470215
],
[
1.3215,
6.895287769470215,
10.700547769470216
],
[
0.692512,
6.881367769470215,
12.252405769470215
],
[
2.70132,
11.185967769470215,
6.559647769470215
],
[
2.91716,
10.877087769470215,
7.490947769470215
],
[
2.16278,
10.512777769470215,
6.0774
],
[
6.806127769470215,
7.147517769470215,
8.833657769470214
],
[
6.502897769470215,
6.222127769470215,
8.498617769470215
],
[
6.61055,
7.9437077694702145,
8.229557769470215
],
[
1.64748,
7.256197769470215,
8.889357769470216
],
[
1.12865,
7.888337769470215,
8.359357769470215
],
[
2.35075,
6.766897769470215,
8.291237769470214
],
[
8.382217769470214,
8.099257769470215,
4.01075
],
[
8.333167769470215,
9.063717769470214,
3.70744
],
[
8.905117769470214,
7.487597769470215,
3.42647
],
[
5.40466,
11.456536769470215,
1.11762
],
[
4.71786,
11.486622769470214,
1.86826
],
[
6.3633077694702145,
11.363707769470215,
1.39082
],
[
1.14851,
1.66579,
0.752787
],
[
0.781478,
2.5732,
0.448359
],
[
2.14266,
1.60299,
0.573779
],
[
5.12856,
3.67114,
11.933270769470214
],
[
4.32094,
4.08027,
11.466612769470215
],
[
5.94511,
4.21914,
11.724181769470215
],
[
3.00856,
5.34198,
7.287007769470215
],
[
3.49272,
4.4357,
7.339887769470215
],
[
3.57655,
5.99372,
6.705917769470215
],
[
2.45531,
3.95621,
10.109897769470216
],
[
1.99131,
4.36434,
10.901557769470214
],
[
2.3747,
4.5095,
9.274197769470215
],
[
10.219397769470214,
10.444477769470215,
8.005077769470216
],
[
10.277827769470214,
11.107007769470215,
8.766657769470214
],
[
9.839827769470215,
9.525947769470214,
8.298217769470215
],
[
0.559058,
4.18748,
12.424304269470214
],
[
12.277920769470215,
4.40418,
11.791986769470215
],
[
1.27411,
4.94348,
12.416894769470215
],
[
3.89402,
6.994377769470215,
0.330508
],
[
4.06075,
8.000937769470216,
0.349778
],
[
2.94476,
6.79651,
12.433062999470215
],
[
0.671665,
3.89029,
6.947657769470215
],
[
0.533752,
3.33052,
6.113837769470215
],
[
1.55592,
4.4123,
6.921837769470215
],
[
6.266447769470215,
5.02115,
7.478457769470215
],
[
5.58322,
4.29502,
7.408617769470215
],
[
6.510977769470215,
5.31915,
6.528297769470215
],
[
5.87251,
10.029757769470216,
7.861237769470215
],
[
5.04151,
10.046507769470214,
8.445037769470215
],
[
6.00048,
10.970297769470214,
7.499727769470215
],
[
1.4405,
11.647207769470215,
11.168197769470215
],
[
1.9841,
11.206747769470216,
11.916975769470215
],
[
1.80845,
0.0742716,
10.764077769470214
],
[
5.68334,
5.36326,
2.28079
],
[
5.04433,
5.92691,
1.71788
],
[
5.26267,
4.45198,
2.46806
],
[
12.137578769470215,
9.634347769470214,
10.480937769470215
],
[
0.327807,
10.461607769470215,
10.513417769470214
],
[
11.818892769470215,
9.417167769470215,
9.558107769470215
],
[
4.65862,
2.94698,
7.293097769470215
],
[
4.65888,
2.4204,
6.429987769470215
],
[
4.52641,
2.39045,
8.072887769470215
],
[
0.461466,
6.886527769470215,
2.01878
],
[
0.782506,
7.8690077694702145,
1.91571
],
[
0.459269,
6.490587769470215,
2.96696
],
[
7.870507769470215,
2.17092,
11.775847769470214
],
[
8.552957769470215,
2.16978,
0.106818
],
[
7.389037769470215,
3.01838,
11.757410769470216
],
[
6.5051977694702146,
5.97866,
4.84724
],
[
7.281367769470215,
6.6074877694702145,
4.89865
],
[
6.44283,
5.62823,
3.86839
],
[
12.292983769470215,
8.575287769470215,
7.067877769470215
],
[
11.550193769470216,
9.257177769470214,
7.193457769470215
],
[
11.886681769470215,
7.786787769470215,
6.600177769470215
],
[
10.550627769470214,
4.35975,
11.126637769470214
],
[
9.596617769470214,
4.589,
11.441677769470214
],
[
10.761287769470215,
4.71734,
10.164907769470215
],
[
8.062017769470215,
1.40791,
9.313917769470216
],
[
7.9357077694702145,
1.63363,
10.351527769470215
],
[
8.720547769470215,
0.641319,
9.169387769470216
],
[
10.072687769470214,
6.4705477694702145,
2.40682
],
[
9.627967769470215,
6.899347769470215,
1.60689
],
[
11.062267769470214,
6.500797769470215,
2.34175
],
[
7.691037769470215,
10.901477769470215,
3.90617
],
[
7.8799177694702145,
11.487432769470216,
3.08411
],
[
6.795197769470215,
10.395707769470215,
3.77628
],
[
3.59563,
11.863888769470215,
3.11736
],
[
2.56314,
11.819128769470215,
3.06221
],
[
3.85632,
0.248433,
3.6892
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10393539828115659413806501557734591121237193199316907421942814750562013733167215017428289711679987343134190451313317551674633018965004097677669445472038859 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-2.272164721350603, -1.7562049771644352, 0.010510300721753022], [2.692935805437171, 1.5364050767285387, -1.5849599228464926], [-0.5257080065844135, 0.28071786759361883, 1.5472374430411804], [0.4632506118682493, 0.56679554494001, -0.926735390182008], [-0.18390695439651839, -0.38198358059575416, 0.11250960516068154], [-0.43046600857222644, -0.35320842721673235, 0.7069051348365085], [-2.3892826354305976, 3.156576694714603, 0.8552322324041263], [1.2405964826465317, -1.9714039405876362, 0.9894486334219696], [1.0496771104901363, -1.0368673386376368, -1.5296012405617914], [0.1270981747159214, 0.33343870823381255, 0.37472181893556605], [-0.3891065769548996, 0.07348229788400261, 0.13146667984937027], [0.2358702232213324, -0.4771228055568565, -0.5270609682695793], [1.2561555420259387, -1.3717253557161764, -0.5345456216945672], [0.0025778690159632134, 0.5872764360907733, 0.24560677729730293], [-1.1325980506944338, 0.635896328443591, 0.39655133535583753], [-0.7053136702901757, 1.113604550114221, 2.357132449745279], [0.45449105223993214, -0.8478689986175506, -1.8281461129237329], [0.0391109567347137, -0.11815345013902549, -0.20727199560113996], [0.3569776397063032, -2.2353008518454915, 1.0140361102004638], [-0.9904893731797896, 1.7633860814933922, -0.7167271163009333], [0.7296452985448724, 0.6004461304428521, -0.20808897631102855], [-2.961394625966804, -0.3968054493133719, -1.0306445821690056], [1.9507495928105698, -0.374653737209742, 0.3550501029465077], [0.7861271124848875, 0.8389273095316151, 0.049962446640405334], [0.26476159253997744, 1.7173290107942059, 0.11664437749018669], [-0.3607529231777948, -1.8235798672362982, -0.07591719527573533], [-0.2398918151021746, -0.029406969140331612, 0.16029907391507217], [-0.6160962545510682, -2.885151765875184, -0.9449136446185948], [1.294138206770706, 1.8743115940143587, -0.8180864958812725], [-0.7837204017949292, 0.7019312660772611, 1.5716471267777137], [-2.305273254896247, 1.1724193556780158, -2.797374040134394], [0.39577685151939335, -0.40284434175812167, 2.6025302118078866], [1.807296626442075, -0.7426935732585388, 0.029285722958545604], [-1.8127561737549718, -0.20649664448156416, -0.3117739756085292], [1.0237453448577916, 0.8030694884590635, -0.3848820408212824], [0.2733832541503834, -0.5446061060201591, 0.34789414982836464], [-0.2972348411917858, 0.7258335891818571, -3.0455384353865393], [-0.7945007311196799, -0.8301027036684342, 2.347713754937009], [0.8250247609334048, 0.18733359004914024, 0.6090278970292083], [0.6094658750106242, -0.9322513108984533, 4.568110346167389], [-1.4005755290860744, 0.34124208820963275, -3.0528322865225936], [1.0634582394499343, 0.9737508087415202, -0.997436311063237], [-0.960043398847901, 0.3236136912784274, 0.1480114065077457], [2.290585815064014, 0.029467678959537773, 0.08575695604435633], [-1.1676839897799356, -0.21184778140302127, 0.2537327865980472], [-2.4541337315897476, 1.490382697354613, 1.0515330963915817], [2.2118278338909962, -0.056143573518723774, -0.8698286075075498], [0.39041530720035805, -1.4161736162063994, -0.2079085814196731], [-0.6958906390662483, 0.8196779604276053, 0.3945609205690071], [-0.41434061330793925, 0.488289075875132, 0.6055327460091967], [1.2827551156695511, -1.2492216133894638, -1.0812462164773389], [-0.6044226236008555, -1.302420760676689, -0.5986204994510098], [0.7378801518786219, 1.4812111782388253, 0.00845640080969553], [-0.25550421239416976, -0.23522366364678682, 0.43916182289037714], [-0.5410242266869958, 0.31216338573458013, -0.7596055943231115], [0.9351610458046913, -0.40165442930168094, 0.8598244965855063], [-0.35018291001243684, -0.024548275580949606, 0.0924480454040065], [0.4589488875359272, -0.6233597507775194, -1.1194240199266972], [-0.30529233512514026, 0.3352391880148409, 1.0426564535405098], [-0.12961936677924002, 0.41691124050975437, 0.19600728864743727], [-3.170956249035148, -1.3587898278096069, -0.5124299018408952], [3.152877732158685, -1.4974510548764728, 0.8304496169210408], [0.2173910215381093, 2.739300761648046, -0.308398076019101], [-2.556026490295969, -0.70017501773594, 0.33240100396695305], [1.5086173251947483, -0.38531698331173797, -0.6623397911235306], [1.11471900893822, 0.8606917797170228, 0.4835753920553396], [-0.32305342637546763, 0.03537756303847441, -1.7628440295361942], [0.4070554350032003, 0.5262717406198993, -0.24009606027964678], [0.111590285041274, -0.8318242606844946, 1.8561853765656628], [2.4742503638252735, -1.318903476591161, -0.9059249314412685], [-1.071463262753832, 1.1799473732595795, 1.0029175404544217], [-1.68807988718381, -0.16566625557446232, -0.36270387658214126], [-0.45616490868375903, 1.6190137950054897, -1.120382367787023], [-0.23871881466679848, -0.7977313607845791, 0.3246444572802348], [0.774119577529041, -0.3897201797704475, 0.6311566261298531], [2.986168568618574, -3.0102660304277613, 1.0353018925852495], [-2.0890031968056224, 0.13491109480618824, 0.30524289998664383], [-0.8197039789215507, 2.8433834102613473, -1.4040143067025375], [-2.304856958993119, 2.1633770617488244, -0.0577645256915282], [2.1039464851616527, -1.847421480521688, -1.3862913759099968], [0.2006346777956438, -0.5951643761719163, 1.2544253121785633], [-0.4493220447760935, -0.01544175933586927, 0.4118432715307374], [0.12091010957255084, 0.008003375465947862, -0.41721955966300844], [0.27287459259374897, 0.06801364409822502, -0.13880519606669753], [-0.35214904087158483, -1.7194104903098455, 0.017979126229590657], [0.782059554598075, 0.6833410521532038, 0.08574915049617268], [-0.2635963976527849, 1.1764999228118014, -0.28479886836897], [-0.941804434592108, -0.9512318022316929, -0.501103184143289], [0.9137521617032053, 0.7675802627174062, 0.4125115131835709], [0.10371969062276133, -0.15862695203750826, 0.32301309770985215], [0.24372650746817504, -2.1059022086232226, 5.16297984607459], [1.7361577275794302, 0.35729506533243827, -2.93198071856142], [-1.9599644760829331, 1.7528659371080964, -2.1271289632670904], [1.0084377975865244, 0.4914806777991129, 0.0997020015160109], [-0.37673261487598714, 0.2232967860221712, 0.059595360382159644], [-0.6981325659612185, -0.8197386702468115, -0.3803500528175427], [-0.47913056600631726, -1.385489139013344, 0.7524201535784969], [0.24065849339043527, 0.3474752520758422, -0.35215511185350545], [0.5405819122899224, 1.2399893844544703, -0.5441637916230857], [-0.046991134631829634, 0.7158685060007319, -0.2602651631446299], [0.4140587462901964, -1.0165252127879163, 0.09672505216708036], [-0.3582846353854987, 0.14499369485163388, -0.027420934133315294], [-1.1096931031910815, -2.6025085297295982, 0.5267574191735486], [0.44749641378425115, 2.3454371367167783, 0.10103241383975729], [0.5773286985722785, 0.49370525903145285, -0.6334592628440295], [-1.3275546258280386, 0.838220473779429, 0.04237480334354993], [0.4605186700039721, -0.14405312629550418, 0.19679217988145972], [1.1220605606465075, -0.4434548743913841, -0.3938735986872802], [1.159293025482513, 2.114921953190995, -0.13238426540251477], [0.37260044439587653, -0.34452475486242284, 1.3044025026322044], [-1.4119716294342017, -1.6438441110608086, -1.2177392357154133], [0.4640962129214779, 0.3739269539455311, 1.328109687032209], [-0.017871973398691787, 0.7205388256639486, -0.6595211209461018], [-0.4130132364751532, -0.28101924848182086, -0.31367289202498466], [3.9900748118429243, -3.59164927763988, 1.032231710299681], [-2.382309679053204, 2.5436286779309403, -2.3437285889476906], [-1.8055533873477267, 0.9047714448763514, 1.3380704337976768], [-1.519024722772947, 0.22413805065974227, 2.356408268330463], [0.20462244563435691, 0.39754133905046374, -0.2745471481128786], [1.471905230237653, -0.9354819405633524, -1.834598699422216], [-1.963841231680812, 0.13687679202377048, -1.8785092443708988], [0.2086253909278715, 0.06952531859645837, 0.9607979351723205], [1.6109957624546192, 0.1741157614832623, 0.9098146962861201], [-1.0724259470298154, 0.0015831082733607047, 0.24387307831740135], [0.23737365852981632, 0.004367811306943642, 0.08069419076412847], [0.9208161828094076, 0.048106027097394165, 0.041706908603969035], [-0.7925189891641645, 0.1571092065573543, -0.3427992950722707], [-0.01583676343811848, -0.327562865017788, 0.15580958278477675], [0.7762530940325717, 0.4122131677863292, 0.0655019921493531], [1.7117610530898695, -0.15215788715952633, -0.8782455902989178], [-0.40989275176795664, 0.7194764038278408, -0.013339681845856035], [-1.1307377283773306, -0.7126595584141208, 0.9818468967742271], [1.1893834137304797, -1.302013137604876, -0.07390249656122237], [-0.6984014237319887, 0.5188174421045145, 0.6171630128028336], [-0.2711170433277307, 0.7951555298839749, -0.7408679422666965], [-0.21178230152659178, -2.267941052500117, -1.0453710497421567], [-0.19593487050595565, 0.831798242190549, 0.8768362552102035], [0.3448209320518358, 1.021568464197685, -0.2418748579823872], [3.9888172513022258, 0.3643348025109581, 1.783663161108249], [-2.714830368092307, 0.47350623489843247, -1.753733220239613], [-1.6796455587298118, -1.180576153529929, 0.29182039260172793], [0.2650317512354448, 0.1444924052016173, -0.0022114635749757596], [-0.33391484667301513, -0.08679769580217618, -0.06129089890427449], [0.3623170683054848, 0.10099685523136512, 0.04233300029661083], [0.2745176604864071, 0.4801279416075613, 1.3797043605261285], [0.15848862037803138, 0.055716002934886114, -0.8595252839051332], [-0.6758824172221615, -0.11423506495083373, -0.12038410235328606], [1.7175761864866879, 1.2618622650313176, -0.8495471914770353], [-1.5150569024462588, -1.7729608872653346, 0.15012584278238306], [-0.19265610662725732, 0.15004605273428354, 0.2558762768575904], [0.06373533641045388, 0.10569102518069844, -0.39043091829672527], [-0.4186527450378396, -0.25860258138151265, 0.40287122753519866], [0.3743644982853812, -0.19654977424620088, -0.18610421621021556], [-0.5303002707657937, 0.18218192824793195, -0.2054871269164789], [0.06786230319177539, 0.6563165097751481, -0.7581572314934789], [0.4268546416125915, -0.6365424543765709, 0.6031260353192383], [-0.4459569862258093, 0.00398093364763674, -0.4313068395682318], [0.20475340538721593, -0.025004726693066765, 0.12446466948707141], [0.3127644129447211, -0.09820116805692153, 0.14333501586260847], [1.358685753833825, 1.5478835689741601, 1.1796611698261792], [-1.0481550285943249, -1.5423633118420574, 0.0496779777732679], [-0.2535489225741657, -0.2076527328958757, -1.3023643872731405], [0.3503372864098468, 3.483715891922645, -2.9126966781321495], [-0.16511379621968628, -0.7854549680579622, -0.5026599573643612], [-0.6030046156808259, -2.9092622369313443, 3.395404787055973], [-0.09558717669853065, 0.7852424836907407, -0.7519778391814236], [-0.4218413114708602, -1.5899207823587673, 0.9362581589660597], [0.33779550504498596, 0.8939390785637097, -0.2757487688915948], [2.385119676399318, -2.9598421891613893, 0.7582569690536033], [-0.5877144140721892, -0.04099382841323613, -0.5967384950556189], [-1.7853717088773366, 3.0084143809419737, 0.16670656169071643], [-0.658480381188282, -1.3997082459545578, -1.679654231561127], [1.1671506106540528, 1.2517931078744104, 0.0627687493603787], [-0.40900855661537555, 0.4609696572323608, 1.6485404492179707], [0.09485822522649098, 0.9931692780561756, 0.8399680492894349], [0.2317484601388, 0.4051972808939261, 0.09936809751037703], [-0.18336793793028083, -1.1781217422677372, -0.8359308463122255], [-0.3323151429369329, 1.2195518574602828, -2.03565661138604], [1.1093201714445293, -0.2368966528074822, -0.39903740245232977], [-0.8557872936082968, -0.8484023777434333, 2.4051625895686652], [-1.2777162006754401, 0.6539574996574232, 3.1964457002704187], [0.7379408616978281, -0.9240728309682522, -3.5192181269112752], [0.2804455406903227, 0.16205532225639319, 0.40148704365729826], [-1.956681809430143, -0.9570165807189083, 1.7437898191367756], [-0.35133379472795934, 0.7083881889914017, -0.8714634362104583], [2.4938683082601782, 0.20802956741651968, -0.4145708769793569], [-1.0264165769028626, -0.36702424750179097, -0.6543521134822632], [-0.007473031831025493, -0.40971799421695604, 0.33846287941468794], [1.0720530152832635, 0.7296669806231603, 0.7315229665246057], [0.16535056451459032, 0.8549677110490137, 0.5084577450985494], [0.785051681401807, 0.30128548705753383, 0.013059939671785372], [-0.3462428427459572, -1.4705349228898565, -0.7321300647166672]] | null | [] | null | null | null | -26.605396 | null | 5.581271 | 1.734556 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:10 | 6158881772627458058154895099835953832943654115732026079406737568174200496362938178763941433864125273476815591966016723758323659681570098627185568825234428 | PO_6158881772627458058154895 | null | null | null | [
"water_90k_train_25712"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:35 | 11230950417353207169953701236220410094895302616575102830987368302567450215643974552467084566054214183707951178427108526384907642148303094787772708099050426 | CO_1123095041735320716995370 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.42486855,
3.89375948,
3.35638014
],
[
5.05580199,
2.5574509,
3.60586245
],
[
3.77010096,
2.17494505,
3.81838915
],
[
2.57400787,
3.0372991000000003,
3.75048761
],
[
2.91588399,
4.37436757,
3.75488555
],
[
4.34792413,
4.93903605,
3.58984284
],
[
1.4850746199999998,
2.5818905599999997,
3.93534225
],
[
4.49533953,
6.09564316,
3.77607378
],
[
5.74688607,
1.75214088,
3.7985697
],
[
3.52763473,
1.23710661,
4.13106126
],
[
2.1078404500000003,
4.9960321400000005,
3.83433356
],
[
6.37152414,
4.30589048,
3.12041942
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13368169554404754316032516354744996695383783091974308260581554043706300459810275250035365061060645592908503502441821063939067359095581482163029625437045872 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-3.4875406180167063, -0.9443528098189505, 0.8246448439554017], [0.46841359647725206, 2.0735716254709224, -0.019058060044725315], [-1.4964876737812869, 0.7298789736306984, -0.31915877754095084], [3.044807955564611, 0.451853133864336, 1.1709590567155441], [1.6799700965660285, -0.4254714109693673, -0.8548311639650291], [-1.098513484841472, -3.7576246642176603, -0.05852442892999453], [-1.8523963997860522, -0.8333956435478487, -0.20970594334897186], [0.5114081454611153, 2.7107808480994073, 0.048916910426645886], [0.5964464592869854, -0.17725471867813336, -0.3654590597170781], [0.18190781912565845, -0.03699309621993875, -0.17338219163325153], [0.36882562685287656, 0.2771113049412775, -0.035491791175700935], [1.0831584770979896, -0.06810354256254277, -0.008909394741839757]] | null | [] | null | null | null | -11,279.393368 | null | 3.915342 | 1.99942 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:26:39 | 10067350635734448247811328129954387034051663116860474203260037621171005646613450796021091988139226153442044153414679035472837635720198162573151388970279768 | PO_1006735063573444824781132 | null | null | null | [
"uracil_10k_val_253"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 1175223249673332951623371663534129757568454870863752401358273667465067284456862884060719244803310109223640924904020657018118883147134775200693647096019951 | CO_1175223249673332951623371 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.04615177,
3.8548707600000003,
4.76801023
],
[
4.2395661,
3.38182838,
3.8868126100000002
],
[
3.86591252,
3.82879813,
2.47125331
],
[
4.82993937,
3.92666027,
1.66358355
],
[
2.1881238300000003,
3.1884076,
5.3680809
],
[
3.11111569,
4.97611695,
4.91960787
],
[
5.25884495,
3.63338372,
4.2612939
],
[
4.1262498,
2.28931181,
3.9113488100000002
],
[
2.7673873700000002,
3.8537013,
2.2615139600000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6634768334006720652972476923653353190359167070167698010607197184650823953350879849049560790353834464238726302938344229530502323846256244089708991911705281 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.3427893263708853, 0.13642231152912387, 1.9655084308771147], [-2.271250021842211, -0.37391886613981934, 0.7453404881153103], [4.126393504099869, -0.961447396600653, -0.9772612946866995], [-3.0912938066104116, 0.3515188127062489, 1.0485676143866094], [1.4970306635625874, 0.8093448000087125, -1.5693386257491027], [-0.4952120055823433, -0.27200825102690274, -0.08363384190955662], [-0.6555104441647766, 0.31588686978356917, -0.3696181708047175], [0.23996489417510355, -0.30910878690098953, -0.28912025984680567], [0.3070878899913047, 0.30331050664070924, -0.4704443403821403]] | null | [] | null | null | null | -7,263.584261 | null | 4.348166 | 1.875321 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:50 | 10413341260837155668467471426473149875357213552081306626573447854219799770497173472437107674650077405992343366452903242428610569451097537950453755022949853 | PO_1041334126083715566846747 | null | null | null | [
"malonaldehyde_10k_train_2772"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:35 | 10154903421222080916593952934450195546204930217416599543866029765947431005107022862547267891591376998702704280643573578888619465231740770036199800405481116 | CO_1015490342122208091659395 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
4.14390825,
3.99645107,
4.83395221
],
[
3.23788363,
3.9564295599999997,
3.50555666
],
[
3.85116794,
3.1104585399999998,
2.35658497
],
[
3.15457967,
2.52660218,
1.5603252999999997
],
[
3.73307113,
4.536173509999999,
5.84533335
],
[
5.14759852,
3.5388892299999997,
4.73163482
],
[
2.41477304,
3.20578037,
3.6799609199999996
],
[
3.1209466299999997,
4.97819756,
3.0655078099999997
],
[
4.94582739,
3.15000834,
2.32841314
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4919554316172072875701444335533716325102114567256790271138410770305655695613608782809389476357891874909570897760558589836651000177240813474896568788540461 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.7007692937711287, 0.8962998873655849, -1.1489563346662823], [1.4050963027636363, -2.020331842601143, 0.16893282417293776], [-0.24070650849514277, 1.3057639298654318, 0.8378312733050973], [0.10698726572747247, -0.4021753099889463, -0.3315942320990683], [0.5330866698979054, -0.475041139990559, -0.35685716326754585], [0.27529284467120657, -0.15512931710122307, 0.2400009120378713], [-0.4789043732255784, 1.7707101957243696, 0.37547693113238007], [-0.738614669710449, -0.5585887386303743, 0.6532492720009315], [0.8385317621420789, -0.3615076646431433, -0.43808348261631647]] | null | [] | null | null | null | -7,263.506401 | null | 2.466693 | 1.335771 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 10911237949007623086182751431488311323324608610345835350328468429963821254602099259189912487617506011084553563101172265582896590532860759390306462493231153 | PO_1091123794900762308618275 | null | null | null | [
"malonaldehyde_10k_test_2904"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 4297229862485052319732384115381107949303764910553854286313392922419000390856452989595312786593369162254620530455555197228357526518436841213203446593765836 | CO_4297229862485052319732384 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.634021110000001,
4.16499337,
4.2960309400000005
],
[
5.117225670000001,
4.168815510000001,
4.295951220000001
],
[
4.34185945,
4.481066960000001,
5.385259110000001
],
[
2.8904424300000007,
4.436302800000001,
5.364600950000001
],
[
2.3917628100000003,
4.238882,
4.1014807300000005
],
[
3.1847864600000007,
4.0726732100000005,
2.9701426200000007
],
[
4.584627750000001,
3.9004691300000007,
3.0558214500000007
],
[
6.888695490000001,
4.753109740000001,
5.2746331500000005
],
[
7.1007641900000005,
3.1112115500000006,
4.35027992
],
[
7.113522100000001,
4.611448960000001,
3.425967440000001
],
[
4.892712190000001,
4.735919460000001,
6.281075370000001
],
[
2.2831074000000005,
4.2556293300000005,
6.2944667800000005
],
[
1.2550821500000007,
4.228291690000001,
3.804412030000001
],
[
2.6922615800000007,
3.9096415700000007,
1.9912169700000004
],
[
5.181681450000001,
4.008702260000001,
2.1189218200000006
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11766413776177093115474587222922110228861830806516541588281638191030379432489589473037401795545826556593724907727497630555244833076439806363261289367817366 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.6804342068206682, -0.2288722601519676, 2.989570205773446], [2.130041565893376, -0.1508917784188098, -1.1105496661657033], [-1.4690766267449054, -0.25542494378904934, 1.17944366274057], [1.9254627800368391, -0.8608184298438567, 0.6831833290861342], [-3.3606674867387167, -0.08890113717539574, -1.7195222378699768], [0.7058799245064538, -1.012468132733339, -1.16770195379232], [-2.26103563657646, 1.5412672674164207, -1.387359392549986], [0.40906128430633654, -0.9652422823351126, -1.6064888294452213], [-0.7818259072608835, 1.214717848566839, 0.2285246969018353], [-0.1786473817183178, 0.4527277834046337, -0.16416568530191444], [-0.08446924258645155, -0.038888928655671645, 0.5836816239396323], [0.5504004014986998, 0.9005822212346228, -0.8311901895494855], [1.8227418189138247, -0.006065992462255484, 1.191197560955731], [0.13652279327680236, 0.2987312158559582, 0.4233373906642387], [-0.2248224936272533, -0.8004524509130189, 0.70803948461301]] | null | [] | null | null | null | -7,381.51395 | null | 3.776075 | 1.851807 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 11875121158256887938657190701777773901771002823807502469329785900718522018905571556439843722317604099310111739075896043187013619554799461440719702895949001 | PO_1187512115825688793865719 | null | null | null | [
"toluene_10k_test_4959"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 7404279916969173552135728679174198482705500600852748325248095969511825595901578368028137703340598569009831865210870498507784288256209058709867334042883324 | CO_7404279916969173552135728 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H12N2O2 | C3H6NO | A6B3CD | [
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
]
| 4 | 22 | [
[
32.92599868774414,
0,
0
],
[
0,
32.92599868774414,
0
],
[
0,
0,
32.92599868774414
]
]
| [
[
15.792440414428711,
3.296391010284424,
5.6001811027526855
],
[
15.058993339538574,
3.7633321285247803,
4.942815780639648
],
[
15.077286720275879,
4.8528151512146,
4.970934867858887
],
[
15.301376342773438,
3.3462753295898438,
3.965359687805176
],
[
13.641820907592773,
3.373894691467285,
5.338407039642334
],
[
13.501626968383789,
2.6752285957336426,
6.339754581451416
],
[
12.665637969970703,
3.8953142166137695,
4.591761589050293
],
[
12.863234519958496,
4.462058067321777,
3.7794220447540283
],
[
11.318511009216309,
3.90928316116333,
5.1253662109375
],
[
11.347143173217773,
3.9810452461242676,
6.212646484375
],
[
10.602409362792969,
5.140702724456787,
4.5780510902404785
],
[
9.519909858703613,
5.1825995445251465,
4.6986799240112305
],
[
10.97211742401123,
6.0812883377075195,
4.986383438110352
],
[
10.711636543273926,
5.057941436767578,
3.496696710586548
],
[
10.534154891967773,
2.653268575668335,
4.773441314697266
],
[
10.717720985412598,
1.983426809310913,
3.7594680786132812
],
[
9.521961212158203,
2.323040008544922,
5.578885078430176
],
[
9.327397346496582,
2.8412327766418457,
6.423726558685303
],
[
8.560623168945312,
1.3061212301254272,
5.202931880950928
],
[
8.407119750976562,
1.4668643474578857,
4.135817050933838
],
[
7.5827412605285645,
1.28531813621521,
5.684022426605225
],
[
9.077019691467285,
0.35259950160980225,
5.313353061676025
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12864410610843020171686994633092633654825022479162424869117358591185332222475542566640060307220615526195515455344842548394745914226243720345687482760921705 | 1 | GROMACS | AMBER-03 | null | [[-0.5867097973823547, 1.4199910163879395, 1.434902548789978], [-1.3750160932540894, -1.7668731212615967, -0.7983514070510864], [2.0036394596099854, -0.20558056235313416, -0.631137490272522], [-1.1490240097045898, 1.5296412706375122, -0.7342098355293274], [5.722851753234863, 0.5486161708831787, -1.930097222328186], [-1.6491886377334595, -0.4878375828266144, 0.5621833801269531], [-0.6330352425575256, -1.0900071859359741, 5.147520065307617], [0.8447350859642029, 0.29650020599365234, -0.1683642417192459], [-2.2812249660491943, 0.7450067400932312, 0.3596476912498474], [0.569330096244812, -0.039484016597270966, -0.13803184032440186], [-1.76411771774292, 1.409945011138916, -3.6892096996307373], [0.053251564502716064, -2.3361079692840576, 2.13344669342041], [1.8846546411514282, -0.4140106737613678, -0.47180119156837463], [0.33163630962371826, 2.31754469871521, -0.23780526220798492], [-3.481673002243042, -2.2712488174438477, 1.9790778160095215], [3.1263444423675537, 0.9509612321853638, -2.679250478744507], [-2.9939301013946533, 1.01106858253479, 1.9649442434310913], [1.5896697044372559, 0.880387544631958, 0.16007032990455627], [2.275439977645874, -2.483875274658203, -3.7029170989990234], [-1.7152667045593262, -1.7084617614746094, 0.4993757903575897], [0.8647675514221191, 1.8308504819869995, 1.966490626335144], [-1.3806211948394775, -0.49307936429977417, 0.47164615988731384]] | null | [] | null | null | null | null | null | 6.064428 | 2.899186 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 1318692979567003767687862211303562515112172061626867016279064002187622304704340856822356266031837335323943756362948927256194340730794832683961632445702926 | PO_1318692979567003767687862 | null | null | null | [
"ala_40k_test_9811"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 12225217008240739729934853018045668379342576576602957828040406245398586277218183914361534130980813081707691581084154428547132931669533892236920053953599364 | CO_1222521700824073972993485 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
6.382167769470215,
7.432197769470215,
8.392197769470215
],
[
6.229857769470215,
7.064847769470215,
9.320317769470215
],
[
5.54872,
7.697427769470215,
7.883057769470215
],
[
6.005277769470215,
11.403787769470215,
7.330477769470215
],
[
6.986887769470215,
11.527304769470215,
7.515917769470215
],
[
5.881327769470214,
10.497097769470216,
6.884157769470215
],
[
0.887342,
1.69117,
3.57731
],
[
0.968415,
2.48905,
4.18687
],
[
1.778,
1.49693,
3.1307
],
[
11.360757769470215,
11.740749769470215,
7.317587769470215
],
[
11.578931769470215,
0.256434,
7.422817769470215
],
[
11.748522769470215,
11.342427769470214,
6.427947769470215
],
[
0.527326,
10.408377769470215,
9.717897769470214
],
[
12.071372769470216,
10.553667769470215,
9.285537769470215
],
[
0.789711,
9.411147769470215,
9.752447769470216
],
[
9.915747769470215,
5.19961,
2.91144
],
[
9.469927769470214,
6.04118,
3.28404
],
[
10.887667769470214,
5.44748,
2.65657
],
[
3.63832,
4.55342,
3.98883
],
[
3.08796,
5.20271,
3.44686
],
[
3.364,
4.47339,
4.94773
],
[
10.523287769470215,
2.52145,
8.349397769470215
],
[
9.597517769470215,
2.63331,
7.861637769470215
],
[
10.479227769470215,
3.04094,
9.234817769470215
],
[
2.2445,
10.811927769470214,
3.10216
],
[
1.35313,
10.329167769470214,
2.95676
],
[
2.23452,
11.306057769470215,
4.00153
],
[
1.95746,
12.296093769470215,
8.350367769470214
],
[
2.90141,
12.006970769470215,
8.553497769470216
],
[
1.30332,
11.666584769470214,
8.810147769470214
],
[
10.910387769470216,
4.72931,
6.432857769470215
],
[
10.402857769470215,
4.28894,
5.69783
],
[
11.062697769470216,
4.15513,
7.238797769470215
],
[
6.304317769470215,
2.20469,
2.26256
],
[
6.472747769470215,
2.69486,
3.14084
],
[
7.157357769470215,
2.01468,
1.75409
],
[
3.60647,
1.72572,
2.99576
],
[
3.48573,
2.67877,
3.32558
],
[
4.54261,
1.54752,
2.64125
],
[
8.741207769470215,
1.81005,
0.810868
],
[
9.603267769470214,
1.69766,
1.3794
],
[
8.322797769470215,
0.908578,
0.502287
],
[
2.79546,
7.386357769470215,
2.47423
],
[
3.73596,
7.723647769470215,
2.19875
],
[
2.61439,
7.6288377694702145,
3.48474
],
[
7.1681577694702145,
9.549707769470215,
11.119447769470215
],
[
6.16449,
9.272467769470214,
10.924837769470216
],
[
7.677207769470215,
8.686607769470214,
11.344327769470215
],
[
9.912717769470214,
5.50497,
9.662097769470215
],
[
9.228377769470214,
5.36006,
8.907267769470215
],
[
10.509837769470215,
6.249837769470215,
9.407877769470215
],
[
2.71553,
8.629337769470215,
9.250297769470215
],
[
3.3583,
8.249317769470215,
8.502157769470216
],
[
2.50545,
9.642607769470215,
9.200837769470215
],
[
9.289167769470215,
10.130337769470215,
9.393037769470215
],
[
8.443817769470215,
10.082887769470215,
9.967507769470215
],
[
9.129237769470215,
10.935097769470215,
8.769317769470215
],
[
4.39183,
9.154407769470215,
11.235277769470216
],
[
3.77774,
8.856567769470214,
10.503377769470214
],
[
3.88962,
9.714237769470214,
11.966556769470214
],
[
3.50084,
4.16287,
6.803447769470215
],
[
3.96267,
3.27234,
6.895497769470214
],
[
3.36527,
4.62654,
7.724457769470215
],
[
2.77825,
10.936797769470214,
0.424172
],
[
1.89566,
11.372527769470215,
0.152816
],
[
2.79313,
10.733007769470214,
1.43197
],
[
8.700597769470214,
9.784297769470214,
1.87195
],
[
8.095057769470216,
10.574757769470216,
2.04379
],
[
9.342417769470215,
9.951517769470215,
1.09339
],
[
2.69136,
2.54225,
12.260390769470215
],
[
1.8315,
2.17529,
0.167629
],
[
2.72584,
3.53282,
0.0518463
],
[
2.0632,
4.07779,
9.827327769470216
],
[
2.26936,
3.24833,
10.362867769470215
],
[
1.43823,
3.85875,
9.076167769470215
],
[
8.311577769470215,
4.71523,
0.864854
],
[
8.352517769470214,
3.85308,
0.328258
],
[
9.073727769470215,
4.67191,
1.58305
],
[
7.1887577694702145,
12.051777769470215,
3.23101
],
[
6.505047769470215,
11.613425769470215,
3.85552
],
[
6.826677769470215,
0.321757,
2.61297
],
[
5.88815,
6.674597769470215,
10.955787769470215
],
[
5.28303,
7.4756377694702145,
11.238347769470215
],
[
6.790527769470215,
6.750087769470215,
11.383087769470215
],
[
6.105157769470215,
3.1342,
4.8575
],
[
6.409627769470215,
2.89202,
5.78735
],
[
5.15746,
3.44159,
4.82399
],
[
4.70365,
2.00064,
9.429187769470214
],
[
4.47618,
1.36387,
10.208377769470214
],
[
5.28971,
2.77094,
9.744817769470215
],
[
11.766423769470215,
7.225267769470215,
0.618676
],
[
11.967692769470215,
6.503447769470215,
1.29723
],
[
12.232247769470215,
6.989027769470215,
12.187434769470215
],
[
5.04107,
9.367767769470214,
4.0455
],
[
5.22453,
8.921657769470215,
3.1362
],
[
4.26896,
9.998507769470216,
3.92214
],
[
4.19718,
11.013657769470214,
9.086907769470216
],
[
4.99003,
11.110667769470215,
8.423537769470215
],
[
4.56515,
10.965897769470216,
9.999687769470215
],
[
0.826881,
4.37719,
5.36129
],
[
12.327887769470214,
4.48995,
5.80769
],
[
1.49679,
4.22328,
6.10226
],
[
0.904601,
6.761037769470215,
10.530587769470214
],
[
1.05623,
5.79554,
10.397437769470216
],
[
1.71338,
7.274587769470215,
10.140637769470215
],
[
4.48136,
0.51818,
11.710961769470215
],
[
4.06506,
1.44577,
11.934904769470215
],
[
3.98543,
12.182475769470216,
12.185985769470214
],
[
8.614337769470215,
7.600267769470215,
3.61037
],
[
7.905497769470215,
7.966537769470214,
4.24025
],
[
8.782857769470215,
8.227837769470215,
2.80714
],
[
2.12851,
8.080607769470216,
5.3098
],
[
1.62827,
8.886527769470215,
4.91753
],
[
1.59466,
7.519567769470215,
5.98282
],
[
7.1507977694702145,
12.208025769470215,
12.425118569470214
],
[
6.1983,
0.132073,
12.321097769470216
],
[
7.287617769470215,
11.289197769470215,
11.926918769470214
],
[
8.104447769470216,
5.64109,
7.467297769470215
],
[
7.341477769470215,
6.022557769470215,
8.026087769470216
],
[
8.639397769470214,
6.34395,
6.927607769470215
],
[
10.896277769470215,
1.23453,
2.55981
],
[
11.903999769470214,
1.29374,
2.55777
],
[
10.607387769470215,
0.384898,
3.10189
],
[
3.36651,
5.14202,
0.520777
],
[
4.24105,
5.00939,
1.11177
],
[
3.01084,
6.09915,
0.477549
],
[
9.740907769470216,
7.8862977694702145,
6.23552
],
[
9.041497769470215,
8.620967769470216,
6.28582
],
[
9.916377769470214,
7.575387769470215,
5.30929
],
[
8.361087769470215,
3.1454,
6.962577769470215
],
[
8.330597769470215,
4.16237,
7.172947769470215
],
[
8.604577769470215,
2.96765,
5.99587
],
[
8.605847769470214,
12.276190769470215,
7.643907769470215
],
[
8.268337769470214,
0.700554,
7.3021677694702145
],
[
9.591277769470215,
12.098846769470216,
7.359267769470215
],
[
0.195217,
12.081342769470215,
11.792633769470214
],
[
0.560454,
11.436617769470216,
11.078057769470215
],
[
11.904371769470215,
0.208009,
11.409447769470216
],
[
8.316007769470215,
7.268137769470215,
11.942321769470215
],
[
9.182717769470216,
7.720417769470215,
12.141157769470215
],
[
8.491007769470215,
6.281647769470215,
12.179953769470215
],
[
10.888607769470214,
7.914987769470215,
8.571397769470215
],
[
10.337727769470215,
8.533097769470215,
9.140887769470215
],
[
10.645637769470214,
8.063997769470216,
7.584417769470215
],
[
4.5925,
1.58878,
6.894607769470215
],
[
4.61798,
1.86558,
7.8504277694702145
],
[
5.0179,
0.689555,
6.78311
],
[
7.071977769470215,
8.714147769470214,
5.66079
],
[
6.792917769470215,
8.460857769470215,
6.652057769470215
],
[
6.227527769470215,
8.624867769470214,
5.04383
],
[
9.899847769470215,
11.700482769470215,
3.95628
],
[
9.965077769470215,
10.741817769470215,
4.23647
],
[
8.951757769470214,
11.921956769470215,
3.53455
],
[
3.93932,
5.82737,
9.146527769470215
],
[
3.22026,
5.10907,
9.452007769470214
],
[
4.49112,
6.07778,
9.955417769470214
],
[
10.704247769470214,
9.609537769470215,
12.441381499470214
],
[
11.004437769470215,
8.672487769470216,
0.212332
],
[
11.202717769470215,
9.951117769470216,
11.628407769470215
],
[
4.10447,
7.580327769470215,
7.117167769470215
],
[
3.30763,
7.847207769470215,
6.4891977694702145
],
[
4.04784,
6.625847769470215,
7.4656677694702145
],
[
0.257458,
5.84369,
2.83008
],
[
0.362489,
5.28068,
3.6855
],
[
1.09557,
6.415117769470215,
2.77387
],
[
9.605737769470215,
3.09131,
4.64116
],
[
9.472827769470214,
3.96636,
4.11325
],
[
9.239567769470215,
2.2602,
4.1644
],
[
0.0395846,
10.163747769470215,
5.28269
],
[
0.704547,
10.908907769470215,
5.39919
],
[
12.300903769470215,
9.837927769470214,
4.33718
],
[
5.81293,
5.40501,
1.77453
],
[
6.6943877694702145,
5.0254,
1.39861
],
[
5.59468,
4.97611,
2.66331
],
[
5.36704,
8.248857769470215,
1.63298
],
[
6.033207769470215,
8.795077769470215,
1.0891
],
[
5.64856,
7.282667769470215,
1.77918
],
[
10.866437769470215,
3.32762,
10.879117769470215
],
[
10.579887769470215,
4.26182,
10.554647769470215
],
[
11.230537769470216,
3.41566,
11.829430769470214
],
[
12.138907769470215,
9.132287769470215,
2.78374
],
[
12.198236769470215,
8.134937769470215,
2.62911
],
[
11.619025769470214,
9.544527769470214,
1.97906
],
[
0.755191,
2.40832,
7.881547769470215
],
[
12.224513769470216,
2.41952,
8.241707769470214
],
[
1.19715,
1.50751,
8.118157769470216
],
[
0.707874,
6.796247769470215,
7.026797769470215
],
[
12.311746769470215,
6.44166,
6.609397769470215
],
[
0.387264,
7.347777769470214,
7.799857769470215
],
[
1.82457,
12.229413769470215,
5.47849
],
[
2.1235,
12.409686569470216,
6.44147
],
[
1.34447,
0.55477,
4.97725
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7260411537900118874746070525099089424548842436222636402155932163371667957242722622727582478777492696355564609668007116552495016200115032022218420922436488 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[2.0637305663532306, 0.7252655187307139, -0.7579100558009966], [-0.7042685941166982, -0.27611866514718664, 0.9630181799890027], [-1.3210413295103491, -0.2410162476821858, -0.04174758418283716], [-0.6335156362475781, -1.0499329590139337, -0.8101942193844718], [1.3473720453831917, 0.7453127683157188, 0.34468129946766163], [-0.22789642211016925, 0.34132838288121864, -0.18114292305637514], [0.05494325366470487, -0.6102290841663588, -0.1651719041894979], [-0.1898417728654861, 0.8501933174100149, 0.5413624671082872], [0.6363993526598707, -0.12420058177352461, -0.1884107556984838], [0.18861586815908746, -3.130016148811909, -2.411923061578837], [0.6148777217512874, 2.4001843843937603, 0.19099395850570586], [-1.077438843529981, 0.7431228784086396, 2.363879912508478], [1.205913830217185, -1.27863118437919, 0.622240955537863], [-0.9682609065190204, -0.05680877968059697, -0.6921483123537544], [-0.5379106802448513, 1.109658411865821, -0.15615823060364642], [1.780367485208486, 1.1210588486296058, -0.0845631408138238], [-0.5008473356194917, -0.12060959596748035, -0.09532525719281264], [-1.1927181173711607, -0.8096998679995074, 0.4945074959281057], [1.2679289105362759, -0.8029133774953904, -1.8411466870651658], [-0.42115008681504146, 0.4580685951574379, 0.0013127024022008176], [-0.7042035478818344, 0.20481151335702752, 1.8390521983025534], [-2.4022702003250576, 0.9466308652189976, -0.8839219583946937], [2.3398951975063875, -0.4345522130463667, 0.9565222293339439], [0.3550466338139816, -0.8236457807542935, -0.06192011281618975], [-0.6274142994173592, -0.5079677301292426, 0.6696900156631334], [0.5414231769274934, 0.2594373413955973, -0.141712329123541], [0.1586377930766522, 0.09815520205095116, -0.49742590366565886], [-1.3438725579475224, 0.776322476683093, -0.5244677917063448], [1.3432914782494063, -0.3555119312140403, 0.3095840857014499], [-0.15340764215204167, -0.15338856192314831, 0.08410044526315973], [1.425852495954124, 2.8029593435013607, 0.45574427636497356], [-1.2348203769906316, -1.623376229157018, -1.3050746470591297], [-0.19086516696067563, -1.289294430481186, 1.032387821263354], [-0.592133221627266, -0.340678354174147, 0.19678263976701307], [-0.08557482658673786, -0.03068291608341876, 0.22047161122125608], [0.7579230650479695, 0.23838230881177008, -0.5086832387127437], [-0.6709562490351475, -0.35022887601840724, -0.007653600179007238], [0.40440935416894325, 0.23879730379020073, -0.01883660906172107], [0.22031246476662278, 0.4201999781444651, -0.028590161887069327], [0.48451205783737744, -1.096146140676793, 0.688796263050443], [-1.2493994064314249, -0.20970472478504384, -0.8623699725765074], [0.7470906987353277, 1.3536164839301108, 0.33747981398511395], [0.6722354916541344, 1.1488119088381354, 3.3023106157189868], [-1.4452839745157524, -0.47974633702969405, 0.10117161278236571], [0.6245566014990122, -0.6936096844303598, -3.0568434710058576], [-3.5508479427176836, -1.5393928671166133, -0.6879593348285294], [3.2337432113412876, 1.5478488776488997, 0.7210245042175978], [0.1542189855215754, 0.49939029995854384, 0.07744708271973053], [-2.1607275117820413, -2.3687366980449704, -0.17388896694437073], [0.47001975670973595, 0.16563156424920167, 0.7546273891482066], [1.7515086390072732, 2.3994471937319712, -0.6731721574361723], [0.786205167966724, -0.3468525427874133, -1.4326476592895563], [-2.006836792925745, 1.5622848053729923, 1.8890380615875095], [0.9594709919811002, -1.4723995816226174, -0.5759974189654006], [-1.2120064942160889, 1.4351757896179271, -0.5077075451897876], [0.5356557441029083, -0.6648592486205862, 0.2850122200193231], [0.7668170535616716, -0.8725345308778812, 0.3587304189150982], [0.7243158437017031, 1.6727072936776795, 3.6219217953454645], [-1.4990121645132026, -0.41478162678031544, -1.4810767493534405], [0.9967815122989421, -1.3691798797251753, -1.8433365769722452], [-1.05315057943186, 2.1962080646923834, 1.4849665141982922], [0.4140453034016579, -1.2307398098568463, 0.0612961026030636], [0.5011682303781528, -0.9863784511364011, -1.89404228525636], [0.19324629279825434, -0.13963171689103282, 0.08559520774032849], [0.10199162898321461, -0.0344359537425869, 0.17619507279107324], [-0.1995488393149851, 0.354674569350561, -0.4449639470402229], [0.2973467207157514, -0.6808302674874634, -0.13721329787879893], [-0.3161528881395563, 0.5732524678541507, 0.07115234175118341], [-0.04265571634984813, -0.00752710693427555, 0.0682746963208115], [0.5432227894253902, 0.5763790235432679, -0.5680400962337362], [-1.0850969535812722, -0.9821417730389428, 0.46218385361648395], [0.7536473592095928, 0.44325973568679283, 0.013713610968009394], [0.555238997212552, 1.2328993448543224, 0.6423012143698408], [0.3415508410044526, -0.6628905159120436, 0.5931349336441676], [-0.937398636284004, -0.6311479532985379, -1.3282484523332518], [2.0235450024544113, -0.4914112951485916, 1.105217922232456], [-0.2653730271476966, -0.23785369974311074, -0.1394010195780494], [-1.9824010906952663, 0.6438536511752554, -1.2232638292631735], [0.7582136048970275, -1.2425652153550744, 0.7739504573183952], [0.21670846971360577, 0.627271197700659, -0.6694688584645966], [-0.7960878592503552, 0.4727126708330948, -0.12511296362788002], [-3.3607264710422835, 1.845656559349052, -0.37726556036030406], [1.1979348254072328, -1.7250218121707575, -0.41610249898961515], [1.7537592387335583, 0.045348500380737296, 0.8527127749070706], [2.0466320794153816, -0.28771163876616834, -1.1259503254913592], [-0.0699021531171023, -0.1155082365879, 0.7879050429044965], [-1.7655022523342925, 0.5794969064010699, 0.14659860228650526], [-0.01808888090988408, 0.08835576994794565, 1.2469276495066026], [0.3879092925918409, 0.4308055499182152, -0.7868686395623343], [-0.18077692957487515, -0.29941866011694446, -0.07182838895220056], [-0.18610638441804436, 0.005302048696213269, -0.7614875987185025], [0.21565602163351041, -0.3830321259017576, 0.7220652439754177], [0.1258679335938652, 0.2318616405874629, -0.3315554029137244], [0.5077986099185968, -0.7367743658859385, -1.0381986182445149], [0.1101176382839589, 0.14950356713551993, 0.6294654240233959], [-0.8594428920076389, 0.6996763299353179, 0.2613822238180232], [0.03893949485961288, 0.24962923646127666, -2.822733398899938], [-1.1843575079833413, 0.25166952002816934, 0.4283411649000109], [0.7312410995068628, -0.11644013231271454, 2.711929306017384], [-2.3531472837559604, 0.19732816085673696, 0.41303708676126993], [1.9448607403475724, -0.22075694737152501, -1.2719747863448005], [0.7614659166402145, -0.17053214758383592, 0.26450140760052243], [1.0552537410257878, 3.2413232659107427, -0.01494164051808025], [0.2933884405035099, -2.820799357516656, -0.3373661998948853], [-1.269901979660476, -0.3958726863054259, 0.4658221063531959], [-1.0419539542039815, 0.09338037477038678, 1.082564486837244], [0.2634710752402808, -1.6888127414299416, -0.010573569026197153], [0.5046070079946159, 1.430843710376002, -0.6833453885688614], [0.8516850443962235, 0.047919127582552346, -1.2287407222387006], [-0.11654984362885139, 0.27633505228849997, 0.2549348410183292], [-0.4771705061290899, -0.3216540650427657, 0.9746094190417216], [0.7076076341730367, 0.7275811646918631, -1.3473937274614796], [-0.04714160825514776, -0.8243222615968764, 0.9561319519247614], [-0.580502954833629, 0.2025739228777148, 0.025083649458034773], [0.11427452633331772, -2.7070204834930003, -1.241624213157379], [0.4680466875855358, -0.2840560403668261, -0.2675282257295152], [-0.6053506165515782, 2.7696860261607283, 1.4108658434415182], [1.480114065077457, 0.2533724304569021, -0.6655877664510601], [-0.03201909583998973, 0.8312171624924328, -0.3768960977462781], [-0.9809449223174498, -0.6201031026186746, 0.964024228421562], [-1.8177647338394796, -2.0646759049665833, 0.36662529726129334], [0.8838959399007481, 0.40720720955121564, 0.3798596042066701], [0.4603712318716144, 1.9100826867737588, -0.9811140425280956], [2.2831792171208627, -0.6166469793395812, 1.772149977537367], [-3.0394717898815813, 1.1210501757982907, -2.3296135559822586], [0.6148690489199723, -0.510062218891855, 0.4368331676822552], [0.041402188675710695, 0.41611334002875905, 2.165241720481585], [-0.31338885679941303, 0.024813100485158186, -0.38708103720124265], [0.0424505605250879, -0.4540270557645708, -2.173650030441638], [-0.6076315711874667, 0.1557787942336079, 1.3421900286723802], [-0.2561906669927651, -0.9770551574725982, -0.39338098186857884], [0.46526270873336767, 0.21006551456775477, -0.7859233009489811], [2.3844648776350232, -2.69155682525806, 0.24265454551762058], [-0.5935729116255835, 2.1158803010513205, -0.6975471498474448], [-1.60710166119411, 0.4200733548072637, 0.5051490599518137], [1.237673738493321, -0.9783127180132972, -0.24145596022986474], [-0.4206964977372583, 0.4856221802457187, 0.4465337295082678], [-0.69375278614706, 0.5881437192222899, -0.12999013031796333], [-0.07418869999462285, -2.1064269149177903, 0.29012962413683646], [1.1623762170150542, 1.3929434375287286, 0.15113709491373134], [-0.9170304919403379, 0.5766131899887774, -0.18851309510800274], [1.0228823981419326, -0.49389172490472893, -0.580628710887699], [-0.7567955969769979, 0.9339641950831985, 0.6660604357577365], [-0.11717385384197755, -0.3810681632504384, 0.3308724174476551], [-0.5581443957031325, 0.6823566857989325, -2.8971202730901124], [0.021847946186816253, 0.3504548032741673, 2.8070442470508037], [0.5685171019560704, -1.3301608116382457, -0.12465894090853111], [-3.3394346701635524, -1.450101732311327, 2.7172110602883195], [1.3913996735546292, 0.7357899995316671, -3.654067644615126], [1.9692313963431873, 0.7589551319744741, 1.28243422091089], [-3.412069632428063, 1.9238247879926387, -1.8359429882760667], [0.05137568450321155, -1.1701080461325244, 0.3322513976267664], [3.0668909460844773, -0.9412190184783343, 1.6972253878056522], [-3.0076164804609786, -3.1196694610529163, 0.8645815445618745], [2.1074633182599527, 2.2988683689699974, -0.990567428661626], [0.8108360089017941, 0.257062720181505, 0.4516290179059275], [-0.4616764929845467, 0.9651126687516153, -0.18766098943128776], [0.5688987065339376, -1.3438942400258103, 0.43977759391375393], [-0.07747873855403087, 0.3583002464818659, -0.08679682851904467], [-1.6334540591452404, 1.6902437585969439, -1.6156400636238906], [1.8896581690265442, -0.9428625200125582, 1.1172774941761938], [-0.31698114353015455, -0.308826947527636, 0.09845788386385043], [0.3318567838019264, -0.36972019711611015, 1.346465734510757], [-0.45901827018644853, 0.06913113841318409, -0.6931760428646014], [0.21370376730446666, 0.2695225432904375, -0.6501718087883535], [-0.7665742142848471, 0.12636011677100084, -0.3772074523904925], [0.2415465913171082, -1.0490136388945261, -0.22019451426073652], [0.6280560889346815, 0.877890004214996, 0.02644936020523388], [-1.232218527596082, -1.2205839243867875, 1.0768707730788378], [1.1737853266101546, 1.1108899539125743, -0.5027466856775129], [0.10227262871782596, 0.22156785709949298, -0.6773654713770548], [0.5862877333208444, 0.006443826938854805, -0.3981679511129844], [-0.5110942858183597, 0.4354541875031439, 0.15793182460759775], [-0.15153951428675502, -0.24951995878670558, 0.5169831382813571], [-0.35720573516989207, 0.6007626887858556, 0.2920667010110787], [0.028043816878370476, -0.43506391009396145, 0.043435707434177545], [0.4478910276090912, -0.550312829025538, -0.3507227937618059], [0.4502717198051041, 1.3390287816580024, 1.0683410434803726], [-0.1726548230482227, -0.6065301216104407, -0.15433736966902742], [-0.3269700769973964, -0.5260202285117594, -0.708323142756538], [-1.1695833398379567, 1.3875749549446412, -1.945810415376583], [0.1571248176537216, -0.4705141080947004, 0.08756437409043683], [1.151600224105961, -0.5755854594779303, 1.8945149545630366], [-1.150728604558787, -1.0485019418469315, 1.2815886198576614], [1.2259350613082447, 0.10647114635749758, -0.8429211483522487], [-0.04133462731976555, 0.9042467385817838, -0.4381471016265028], [0.26200536674801783, 0.005692889839431201, 0.08926468266977501], [-0.8049688385170846, -0.9910921349561935, -0.9202220938643187], [0.08211610145824985, 0.803498793609164, 1.3377278569607276], [-0.6108838829306538, -0.19587893074397283, -0.9164754307361672], [-0.35669273719760003, 0.6193052021376795, -0.33042750120118713], [0.8429818581714549, -0.5455948087900879, 1.1312971259971587]] | null | [] | null | null | null | -26.045923 | null | 4.542891 | 1.628261 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:44:25 | 2991095377371429482526389876427339020079796469035382464506636999583541057791659837932672191043448128156549025279346287437153879953756021539280287397255724 | PO_2991095377371429482526389 | null | null | null | [
"water_90k_train_67642"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 2737978164535549260456073338711816220363388249792866311699796106561848372038706285489790197515014545327309118447845158100978524908500388524140527952657119 | CO_2737978164535549260456073 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.1330987599999998,
2.86545061,
3.48318641
],
[
2.5387467999999997,
4.31070775,
3.7781810499999997
],
[
4.38067196,
2.9394393699999997,
2.8875463199999998
],
[
3.1787431799999997,
2.3465802599999996,
4.56840412
],
[
2.36307754,
2.42164933,
2.90419427
],
[
1.4063483799999998,
4.22593712,
3.90076212
],
[
2.9506753299999997,
4.62014774,
4.80119707
],
[
2.98514893,
4.98046038,
3.01136917
],
[
4.62288796,
3.86328601,
3.08199266
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 401050458692732117670020667149958695607250631607710388344253909154360431764283949815934646641551386426746559751297022469006705964309513311448548696758050 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.254780749805295, 1.0348523711087172, 3.8559715739280813], [0.6522981912831974, -1.0446722987165946, 1.646747860239058], [0.5996575793477337, 0.27842894743266844, -0.3940480950928253], [-0.08684225980225076, 0.4944713547764751, -2.1260843265893397], [-0.37663222348195097, -1.2777705803251618, -1.085831995288918], [1.2638406830158209, 0.5871146718135584, -0.5667518219276929], [-0.4972243344816162, 0.00842071792279619, -1.146901545086581], [-0.9836427486240553, 0.11539414931883582, 0.10175924983478256], [0.679879987951269, -0.19629655290947473, -0.28080292993176215]] | null | [] | null | null | null | -4,214.742341 | null | 4.184962 | 1.713949 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:26:41 | 5139453867776971397356496980190732240057185520255862386315506431366681971268429700975783299274664009236528492843317899473573676316215404777242336749887507 | PO_5139453867776971397356496 | null | null | null | [
"ethanol_10k_test_4983"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 680751940085047005316248067011620077271080647515140026715694118414504176252346662156973367049767736360417988170976302158143265472314598117596813865566779 | CO_6807519400850470053162480 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
4.51645766,
4.3441909,
4.15206585
],
[
3.0584126200000004,
3.8679221,
4.26884644
],
[
2.3550245800000003,
3.60513983,
2.9696025500000003
],
[
2.62402187,
2.60742428,
2.31823233
],
[
5.53427442,
3.80325605,
4.46868477
],
[
4.5117461500000005,
5.38058246,
3.6786962
],
[
3.29790484,
2.87527241,
4.65707281
],
[
2.53664255,
4.54593455,
4.93488312
],
[
1.3762736100000001,
4.1737411700000004,
2.81700237
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1885385001375597033006529200329180324901384859660473264542135297429178548127376519209173649516727101571456465734400891929912550570958494765143370350645806 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.2399337850077, 2.60979986542445, -1.3612640705279913], [1.9134934767737255, -0.9701061632312042, 0.12301167583580772], [-1.2679549061548185, -0.9699598454681231, 0.38570784890147963], [-0.0028227245937878943, 0.7027887805192636, -0.4037156947150813], [0.46597918167890395, -0.9201859927519703, 0.4496866284177666], [0.4795559614762722, -0.2594781963773875, 0.2009549120842387], [-0.863669510009724, -0.3476524200040409, 0.6465417666402082], [-0.29354085991137263, 0.141320783190464, 0.3052685466510697], [0.8088931657485007, 0.013473188698548062, -0.34619161328749704]] | null | [] | null | null | null | -7,263.684864 | null | 3.193984 | 1.329105 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 5931064880730265649972539341320735264723370472566068760657353536128807470862254117242094638057088271849680704300209994331455223134048825017694533060060187 | PO_5931064880730265649972539 | null | null | null | [
"malonaldehyde_10k_train_7133"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 255012090564285169414336269078645949879133512715689151316132180471191042519461942485133801017539579904070658879775419034497974036379098286703527540299323 | CO_2550120905642851694143362 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
9.783017769470215,
3.81238,
2.36059
],
[
9.862407769470215,
3.86352,
3.37486
],
[
10.448137769470215,
3.18319,
1.91913
],
[
3.71441,
5.21129,
8.709467769470216
],
[
3.88472,
4.57461,
7.914067769470215
],
[
2.89902,
5.78801,
8.583117769470215
],
[
6.02438,
11.637705769470214,
6.26922
],
[
5.17233,
11.412197769470215,
6.826897769470214
],
[
6.436827769470215,
0.0899592,
6.584297769470215
],
[
5.09112,
12.229285769470215,
9.431237769470215
],
[
4.45182,
0.248079,
8.811997769470215
],
[
4.62609,
11.777027769470214,
10.193827769470214
],
[
3.06105,
10.979207769470214,
6.8476577694702145
],
[
2.7225,
10.670867769470215,
5.96793
],
[
3.15839,
10.212607769470214,
7.488157769470215
],
[
0.104309,
7.520607769470215,
0.816032
],
[
0.795413,
6.861937769470215,
0.419122
],
[
11.665265769470215,
7.059247769470215,
1.04237
],
[
2.6879,
2.70678,
4.80715
],
[
3.02977,
1.80212,
4.55591
],
[
1.93518,
3.02554,
4.14414
],
[
7.502707769470215,
10.713277769470215,
2.1212
],
[
7.4106977694702145,
10.441147769470215,
3.10376
],
[
7.535667769470215,
9.851707769470215,
1.55144
],
[
4.61338,
7.121937769470215,
5.57869
],
[
4.70855,
7.747207769470215,
4.75258
],
[
3.87782,
6.4066877694702145,
5.49822
],
[
4.18845,
8.540707769470215,
2.79224
],
[
4.21494,
9.352007769470216,
2.17102
],
[
4.85369,
7.844457769470215,
2.36748
],
[
8.367747769470215,
0.861408,
2.19443
],
[
7.661397769470215,
1.41063,
2.70843
],
[
8.064047769470214,
12.371664469470215,
2.13184
],
[
0.4013,
0.26325,
9.408387769470215
],
[
1.10107,
0.0174389,
8.676267769470215
],
[
11.958390769470215,
12.242824769470214,
9.319987769470215
],
[
2.62102,
10.517587769470214,
4.19997
],
[
1.67651,
10.744077769470215,
3.8257
],
[
3.08447,
9.810217769470215,
3.67711
],
[
10.908427769470215,
7.778927769470215,
7.8940177694702145
],
[
11.433717769470215,
6.909327769470215,
8.059107769470215
],
[
11.261137769470215,
8.491177769470214,
8.542077769470215
],
[
7.993697769470215,
4.92168,
5.09395
],
[
7.318747769470215,
5.23869,
5.84067
],
[
8.365387769470214,
5.69263,
4.58367
],
[
9.933897769470214,
11.098817769470214,
6.06791
],
[
9.096567769470216,
10.858077769470215,
5.55331
],
[
10.621377769470215,
10.391507769470214,
5.96823
],
[
7.062867769470214,
9.839937769470215,
4.55601
],
[
6.624077769470214,
10.556057769470215,
5.12273
],
[
6.652337769470215,
8.971477769470216,
4.88973
],
[
10.429497769470215,
3.07033,
10.560327769470215
],
[
11.430287769470215,
3.12198,
10.684597769470216
],
[
9.983897769470214,
2.32471,
11.115857769470214
],
[
7.744667769470214,
4.87267,
1.06913
],
[
8.324827769470215,
4.30214,
1.68523
],
[
8.319217769470214,
4.98285,
0.215423
],
[
11.883594769470214,
5.53572,
5.02418
],
[
11.662144769470215,
6.04324,
5.86242
],
[
11.236427769470215,
4.75518,
5.02743
],
[
2.50676,
5.31248,
5.74905
],
[
1.5699,
5.57439,
5.78475
],
[
2.54581,
4.37904,
5.35468
],
[
10.144707769470216,
6.47939,
1.18436
],
[
9.900657769470214,
6.24829,
0.212839
],
[
9.940007769470215,
5.75826,
1.82014
],
[
10.713487769470214,
0.816595,
3.85819
],
[
10.794907769470214,
1.57368,
4.557
],
[
9.959127769470214,
0.985264,
3.19303
],
[
12.235561769470214,
9.323867769470215,
9.831547769470214
],
[
0.520912,
8.604387769470215,
9.722147769470215
],
[
12.318874769470215,
9.836087769470215,
10.734957769470215
],
[
4.05343,
1.95476,
1.9352
],
[
3.72851,
1.41394,
2.71608
],
[
4.07377,
1.42293,
1.10432
],
[
2.26367,
6.5133,
12.023066769470216
],
[
2.46679,
7.501747769470215,
12.078469769470216
],
[
2.84335,
6.04696,
0.294904
],
[
10.315797769470215,
3.47454,
5.2033
],
[
9.374527769470214,
3.83442,
5.27732
],
[
10.504787769470214,
2.7925,
5.96366
],
[
10.152247769470215,
11.213667769470215,
8.772497769470215
],
[
10.788457769470215,
10.446497769470215,
8.972457769470214
],
[
9.822507769470215,
11.122657769470216,
7.814237769470215
],
[
9.974707769470214,
11.248587769470214,
0.73205
],
[
9.229597769470214,
11.053477769470215,
1.40243
],
[
9.891807769470216,
12.137793769470214,
0.283331
],
[
6.712447769470215,
2.7278,
3.60029
],
[
5.70383,
2.46313,
3.44691
],
[
6.885527769470215,
3.69254,
3.97432
],
[
6.3104,
3.06761,
12.117392769470214
],
[
6.534717769470215,
3.6732,
0.469997
],
[
7.081807769470215,
2.43375,
11.959433769470214
],
[
2.60283,
9.095147769470215,
11.951358769470215
],
[
3.06519,
9.814277769470214,
0.0638226
],
[
1.62205,
9.340047769470214,
11.843080769470214
],
[
2.58431,
0.879923,
7.839217769470215
],
[
2.70836,
12.440395579470215,
7.355287769470215
],
[
2.92552,
1.65449,
7.2839377694702145
],
[
8.055037769470214,
7.928767769470215,
8.287297769470214
],
[
9.040817769470214,
8.126217769470216,
8.182427769470216
],
[
7.7905777694702145,
7.162147769470215,
7.671177769470215
],
[
3.51893,
4.50697,
2.09184
],
[
3.82366,
3.56509,
1.78472
],
[
2.56791,
4.40742,
2.43946
],
[
5.8644,
8.776757769470215,
9.763187769470214
],
[
6.28371,
9.160727769470215,
10.609197769470216
],
[
6.5727677694702145,
8.537627769470214,
9.046457769470216
],
[
3.73478,
3.28326,
11.006377769470214
],
[
3.61869,
3.69162,
10.015597769470215
],
[
4.71023,
3.14717,
11.255287769470215
],
[
7.829467769470215,
12.056714769470215,
10.339587769470215
],
[
8.576707769470215,
11.684768769470216,
9.715557769470214
],
[
6.966007769470215,
12.066403769470215,
9.843237769470214
],
[
0.747728,
3.98875,
2.87211
],
[
0.301859,
3.25571,
2.329
],
[
0.175652,
4.52027,
3.57157
],
[
6.410847769470215,
4.99203,
9.557497769470215
],
[
5.54807,
5.54041,
9.501977769470216
],
[
6.5135977694702145,
4.57825,
10.453247769470215
],
[
6.612007769470215,
5.92713,
7.010177769470215
],
[
5.76047,
6.376737769470215,
6.73533
],
[
6.41563,
5.46535,
7.908507769470215
],
[
9.158277769470214,
5.53088,
11.189197769470216
],
[
9.794817769470214,
4.82655,
10.812487769470215
],
[
8.911547769470214,
6.35029,
10.642227769470214
],
[
4.58668,
3.16462,
6.955287769470215
],
[
5.42125,
2.60609,
6.845907769470215
],
[
4.01794,
3.1477,
6.114947769470215
],
[
1.53544,
7.1728977694702145,
9.574547769470215
],
[
1.76977,
6.704067769470215,
10.483247769470214
],
[
2.31146,
7.6543877694702145,
9.173277769470214
],
[
7.123917769470215,
1.75149,
5.984707769470215
],
[
7.157967769470215,
2.08793,
5.00959
],
[
7.630147769470215,
2.40223,
6.572387769470215
],
[
8.608227769470215,
2.95966,
8.267847769470215
],
[
9.100997769470215,
2.74101,
9.093877769470215
],
[
7.932757769470215,
3.65884,
8.548877769470215
],
[
0.0862496,
5.59567,
7.826557769470215
],
[
12.403394569470215,
4.59205,
7.715257769470215
],
[
0.775484,
5.81993,
8.544667769470214
],
[
4.09796,
0.514068,
4.12355
],
[
3.43026,
12.207605769470215,
4.19139
],
[
4.99785,
0.135003,
4.45658
],
[
1.45015,
11.994293769470215,
1.11038
],
[
1.0725,
11.974240769470216,
2.07163
],
[
1.02694,
11.190547769470214,
0.639226
],
[
4.66604,
10.663817769470215,
0.98139
],
[
5.63853,
10.776157769470215,
1.30214
],
[
4.39382,
11.461672769470216,
0.472204
],
[
3.5397,
8.547847769470215,
8.060437769470216
],
[
4.10491,
8.159117769470214,
7.286217769470215
],
[
4.15257,
8.744407769470214,
8.898147769470215
],
[
0.144866,
2.69568,
7.515377769470215
],
[
11.727156769470215,
2.1438,
7.409507769470215
],
[
0.865127,
2.07222,
7.800177769470215
],
[
12.019641769470216,
2.20243,
1.25259
],
[
0.0911361,
2.44203,
0.381708
],
[
12.079737769470215,
1.21627,
1.45292
],
[
8.920007769470214,
1.3448,
11.993314769470215
],
[
8.419777769470215,
0.666673,
11.361937769470215
],
[
8.576047769470215,
1.41634,
0.502273
],
[
3.41761,
0.216557,
11.893142769470215
],
[
2.67742,
0.132548,
0.183781
],
[
3.20915,
0.811521,
11.071787769470214
],
[
0.904478,
2.42862,
11.313077769470215
],
[
1.81581,
2.90838,
11.329487769470214
],
[
0.898639,
1.72135,
10.597147769470215
],
[
7.741177769470215,
8.293527769470215,
0.93646
],
[
7.034327769470215,
7.582357769470215,
1.00282
],
[
8.719087769470214,
8.006297769470216,
0.900908
],
[
5.63612,
6.45477,
2.02041
],
[
6.43912,
5.83088,
2.17953
],
[
4.88402,
5.80463,
2.07756
],
[
11.348947769470215,
8.846627769470215,
5.38357
],
[
11.306787769470215,
8.283997769470215,
6.256007769470215
],
[
12.089196769470215,
8.412307769470214,
4.83876
],
[
10.276197769470215,
1.36608,
6.763757769470215
],
[
9.667367769470214,
1.89454,
7.4407977694702145
],
[
10.004247769470215,
0.411199,
6.55872
],
[
12.239538769470215,
10.157507769470214,
12.358986169470215
],
[
12.266039769470215,
9.146337769470215,
0.0602568
],
[
11.367277769470215,
10.574307769470215,
0.294086
],
[
0.232509,
11.215267769470215,
3.47537
],
[
12.255652769470215,
10.303807769470215,
3.6515
],
[
11.972398769470216,
11.980514769470215,
3.66244
],
[
8.766987769470216,
7.622407769470215,
4.68419
],
[
9.681437769470215,
7.958807769470215,
4.98048
],
[
8.169867769470216,
8.404817769470215,
4.56524
],
[
0.958355,
8.077017769470215,
3.58309
],
[
1.5833,
7.388957769470215,
3.957
],
[
0.564827,
7.884917769470215,
2.68322
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8211379554054369558211739246484209511424718164476651095149197739160486897543557273166739735665379254809796762909810013371174294279362680140187924610101624 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-0.42389373700159405, 0.5531098171246789, 0.08046262616801356], [0.3751012553056045, -0.4571059108814545, -0.05636863349135232], [0.4162226177033302, -0.31814677205891284, 0.12500975693522956], [0.8610473658009447, -1.2131426351183754, -0.5098453981089759], [-0.17871583121282605, 0.663116009526238, 0.7821809742364874], [-0.5461845613195192, 0.3850793477337024, -0.2923607099926628], [-1.705720426078857, 0.6410566630761144, 1.7141547545328553], [1.8935522702870533, 0.412032339253408, -1.3034094634466178], [-0.3289830411456463, -1.099762711335217, -0.7274423993908203], [1.632699522820821, -0.01581057148754668, -0.5929831590961522], [-0.9354559220694069, 0.570620263549998, -0.5402913724408643], [-0.7066319406500807, -0.4899195681623832, 1.0839434670163552], [0.9399267666123747, 2.0726245548669326, 1.5945911020219838], [-0.8252285724693113, -0.8854743952001082, -2.623327661301653], [0.07537340875227445, -1.4869569289851226, 0.8481075014787177], [1.0437492302862208, -0.2678135618797841, -0.3195903648313221], [-0.7592109804982715, 0.7812443084544494, 0.3581254889308654], [-0.3726997483144352, -0.14452753016844372, 0.006851536738980734], [-3.088221774704126, 3.0623290368126996, -1.2794594397697883], [0.8929026752215475, -1.747922423258452, -0.48712258006324227], [2.166312815149008, -0.9778183666283328, 1.837187539569793], [0.049811105733955696, -0.6986659450871012, -0.7891842855234835], [-0.13589546116045953, 0.026255869338592537, 0.16126999738080494], [0.07705246889489048, 0.6105499789250198, 0.29374749571995773], [0.20255050623316384, 1.2424914962888955, -1.0472487177218899], [-0.7708108923823054, -1.6322225170984868, 1.324284968422221], [0.23084865388985154, 0.556995245553873, -0.2026155524680276], [2.1768980057691674, -0.976578151750264, -1.6326951864051633], [-0.2723325406365511, 0.036618168193952264, 0.23602459961874234], [-1.8895627678820772, 1.1293370661199313, 1.5424283580769211], [-0.1260019288376845, 3.9909897955466747, 1.0301155394587806], [0.9473203553085533, -0.15148444180790374, -0.5416269884633997], [-1.0217939578118793, -3.460555095895496, -0.280344502205501], [2.4753734954805875, 0.34446621325104554, -0.9041296553590291], [-1.6319146315867987, 0.5483267506543651, 1.5848688581176833], [-1.000888097926673, -0.6773741442083699, -0.37862372574425907], [-1.578108386107512, 2.386468301668826, 0.9958968835047952], [1.2240573933285113, -0.5105392246141891, 0.49634613616692075], [0.7965171644004557, -1.884836074815312, -1.2772912319409968], [0.6219070515322291, 0.030995658380643627, 0.6112741603398362], [-0.34598742786372555, 0.307583697158607, -0.4100237115208157], [-0.13176198975565165, -0.3110870873683681, -0.21977995292387162], [-2.3262441610163167, -1.8389264422484835, 2.0790684685341008], [1.9214787871218861, -0.364537746763733, -1.7070256871917893], [0.6367245838341893, 2.0578850780468088, -0.7070916007097846], [-1.989222272524644, 1.9028842367821714, 0.7707892103040174], [-0.25825263263794573, 0.01838961133573744, -0.2701682355818516], [1.9354854096958785, -1.963572373910042, -0.5945529415641971], [-0.25412436493192697, -1.2227131044746606, 0.5305604557052486], [-0.039321966720611674, 1.3211974404740223, 0.45496372154660863], [0.2068296812040665, -0.1657161243545245, -0.4636929262653227], [-1.1768338268174352, -0.03026028901343075, -0.1493769437983185], [0.735646897814967, -0.38780174948353285, 0.2781546122984217], [0.46524102665507977, 0.46335902225968884, -0.15220645501489125], [1.266025224062597, -0.360361344843915, -1.1420384275809912], [-0.10868488655069357, -0.0025256889263555204, 0.5642977695212423], [-1.3631262434671898, 0.42439719485943944, 0.639460862114124], [0.3079852492484991, 0.2750679516333543, -0.48215304771965245], [0.4312877593393384, 0.8031432075252423, 0.7978397711760185], [-0.25505669429830724, -1.0612293218019369, -0.4028694929689357], [3.3273187248162657, -0.7395583447381066, -0.372294727092017], [-3.8059722851002493, 1.3377191841294125, 0.4128445499060732], [0.44850679863246795, -0.5535000945338613, -0.07158815152477047], [0.791421876002796, 2.7353155956587276, -2.74605689724256], [-0.03403574594154858, -0.23031050470674552, 0.7927531556096741], [-0.7765479702972873, -2.565237037152675, 1.8423478742023165], [0.537602794733163, 0.9608629814071843, 0.6426047634658715], [-0.306914588222642, -1.165320643246553, -1.0581374574380802], [-0.10118635659560149, -0.05149840506632115, 0.0926943538133572], [0.3515284997909847, 0.41969261751252795, 0.7695793503355518], [-0.47756078353827236, 0.41559470471611226, 0.19871147745150586], [-0.2453470259994137, -0.8875688839627207, -1.4920392081358098], [0.4321606798112098, 2.303703472428202, 0.6663466391911371], [-0.11135178218010694, -0.9747525207584218, 1.151270656515985], [0.05647140654243703, -1.4217632559890236, -2.4380629751627456], [0.9060810424049415, -2.2539951397453306, 1.6581759648091197], [0.23011710056841736, 1.561218047121227, -0.3495029600373279], [-0.8268157005999864, 0.06262261215271815, -1.1533521360316246], [1.0140100917065185, -1.2454836230926276, 0.5866346465734511], [-1.0828029896984108, 0.5659325982241511, 0.16765623671972704], [-0.3729612341785875, 0.7904591917268128, -1.148317557453171], [0.004724134581527216, -0.3848248001346023, 0.18367755800823224], [0.14022667311925316, 0.11788068959416352, 0.492872667225197], [-0.013452255196326882, 0.3277705793277862, -0.3401761972409989], [0.4606704445519876, -1.8064076612322706, 0.9700778646795475], [0.047217929170721214, 0.2623991132897263, -0.39352928728406816], [-0.5213108811076246, 1.5438984029848415, -0.6350507273903624], [-2.1727090282439425, 1.0970958157058037, 0.14384324377767715], [2.953129417723451, 1.3776662451670647, 0.3988500692959222], [-0.7984858971089983, -2.38825490491975, -1.0173274496845692], [-0.018716230163066574, 0.3116998229007846, 0.2725979292747952], [-0.21283388232355557, 0.013637506873218817, -0.4878554343093737], [0.187857862702142, -0.365301823202599, -0.30956630639725385], [-0.410722741724818, 0.824200841958464, 0.3267810092747258], [0.43259215316913924, -0.3220031465032011, -0.1551396065656802], [0.13525670713409757, -0.060293089661464704, -0.06480773200257409], [-0.20499104096525142, 1.0449243989294257, 0.5710582415314139], [0.2341430288649172, -1.0270323479262393, -0.4598508619927044], [0.17776875803321002, 0.3243261643709682, -0.11310716323829645], [-0.38472376164978067, 0.06711990883119721, -0.05400181782544365], [0.6790263185739089, 0.04084972932093465, -0.018446375016695202], [-0.3249857331924866, -0.13411362796675877, 0.022033718233587102], [0.09808495211729831, -0.8688485775689361, -0.4176978663100398], [-0.03668486226676588, 1.0981669103732266, 0.4100276142949075], [-0.1894389198508967, 0.39968699751783565, 0.011312580982562406], [0.5814309477843518, -0.05039782277242664, -0.8112046042326886], [-0.09934077809173426, -0.23838317609490156, -0.43397546976390816], [-0.5543066678461718, 0.23797945579718066, 1.1878396497563801], [-1.4914147642811177, 1.8324218187621093, -5.429582680702777], [0.8653534265489243, -1.8163510623351078, 5.182016710811378], [0.4210507828964828, 0.020848489106056585, 0.295201929531511], [3.2848695519441886, -0.8814502014698714, -0.8070199631231212], [-1.1503990369688109, 0.7342679176358556, 1.4927590531349684], [-2.1635288362968397, 0.13715258805959274, -0.7573853495064291], [0.6209877314128215, 2.077359920765013, 2.5437891253102705], [-1.097984780915608, -0.24271482169526098, -0.17767552509657197], [0.8422013033530901, -1.6189053846140502, -2.0168799315887065], [-0.4292062798236987, 1.1187041749275384, -2.137835573525662], [0.18104015000529042, -0.4452458140579657, 0.15209284092466258], [0.2032807586299008, -0.9471382258509349, 2.083409220607341], [0.43832923108412125, -1.1230492634164364, 1.8087623349343378], [-1.303231670404657, 1.0124056179132126, -1.2371273501204656], [0.7598354243529635, 0.10519970928669431, -0.4059774020707252], [-0.29682461627057843, -0.017269558535540398, 1.8664453360115039], [-0.1253896269468338, 0.3104509351914007, -0.8548159365009982], [0.417338811093592, -0.409870636048103, -0.9234527235292179], [-0.46842829216340304, 0.17515303210855607, 0.224687474523558], [0.5463276630362195, -0.27927861123686715, -0.08759906541569748], [-0.2316851484701993, 0.02146720889208049, -0.3450936925966977], [-1.4279513211323942, -2.1311358113346968, 2.2992369643008916], [-0.16710941470530585, 1.2182162414377473, -1.7520853822897318], [1.7646219599558033, 1.085161999816136, -0.783577300078229], [-0.1428285225138028, 0.39847930575719887, -0.5759280363148793], [-0.2829970876632444, -0.5408464336450349, 0.6841476254655142], [0.333054068164985, 0.021214395859243416, 0.6129870445245814], [-1.4098597950089589, 0.5764830975190499, -1.8125523622190653], [1.998272372002019, -0.8907301309770985, 2.2965093588522723], [-0.5579492569985413, 0.43940466216720175, -0.4123514994458061], [-0.2115043372829407, 0.16595679542352038, 0.057743277254806054], [0.19127322367405417, -0.44874963790929256, 0.022141131249425423], [-0.20018802698291277, 0.14681672399408166, -0.06954179697595718], [1.9873012403883348, -0.4894729173496521, 0.9606418242086474], [-1.1292286557284918, -1.0721050522711542, -0.07252568458993985], [-0.9995915096450557, 0.8596467035435453, -0.38918810156926215], [-0.9466482108816281, -0.6156886314792555, 1.62923906312607], [0.710994374801609, 0.19732772721517122, -1.015124550530517], [0.06323404676043731, 0.46184561319519246, -0.43912713156511646], [2.1682902206888657, -2.247551226078163, 2.224915136345581], [-1.033333159876707, -0.28581749240693616, -0.31706006629512257], [-1.1415874403526027, 2.5023937014429856, -1.8337184070437265], [2.8976623250473104, 0.11263709578101447, 1.7359192247182629], [-1.0216682017578094, 0.41486965601816433, 1.0142702766459732], [-1.6406394998898552, -0.6757393155054613, -2.5321631949322914], [-2.1755797354092623, 0.5601261376586477, -0.4979376007132536], [0.5126857503646925, 0.5902078530752992, -0.10352541920130162], [1.723356628558246, -1.0131037808340835, 0.659872370614366], [0.4825086338035742, 1.1921153555947568, -1.0995805818775986], [-0.7075165694442276, -0.6122455174471347, 1.0413815473371806], [0.07350137811289598, -0.6767757188476236, -0.03425204635454881], [-0.3891408346385944, -0.755963005170742, -2.2290911046238335], [0.8638877180566614, 1.2174877236072734, 1.760580420562936], [-0.3292818201844538, -0.599760976768954, 0.5802687883881196], [-0.3447350710218156, 0.36645530976751606, 0.1506158577516899], [0.6366421919366952, 0.3788752378523988, -1.8825941479203419], [-0.22539777940827008, -0.7662706651888163, 1.8228426765745092], [0.9990321120252275, 1.536036481397644, 0.7161850643437355], [-0.7332878876972418, -0.41806472707467135, 0.07456770272309558], [-0.3016150546475101, -1.0707607634173038, -0.8524395807206429], [0.7359677925736281, 2.2606081736231447, -0.22104228352179395], [-0.3024879751193815, -1.4679157278326769, 0.16003758805091992], [-0.5074256781720446, -0.8372534530877882, 0.18093347418011388], [2.568901308383332, -0.7483699413543147, 0.5348101430496797], [-0.046226624551397796, 1.45904775781292, -0.6634325678692414], [-2.592755930915695, -0.782402131435024, -0.15508453408682893], [0.19413439072492727, -1.9286165272942672, 1.8641210172190392], [-0.5009861009205343, 1.4771176018580674, -0.9172126213979562], [0.30645666272920125, 0.44195881098951806, -0.9090644963773583], [-0.5322690034743363, 2.6265366088882645, 2.00135556353456], [1.0373096530347103, -1.9598343836132055, -1.743850528955982], [-0.4557095850397129, -0.6883929763942878, 0.07752687276783003], [-0.2019867721976781, 0.15482825192146576, 0.1945610940256334], [-0.26468960804006153, -0.06851666831450462, 0.5272344248958827], [0.7214234544580954, -0.47456865673454024, -0.42891313812524606], [-2.5804535196951326, 2.375640271771842, 0.39675211140078365], [0.09100488627316296, 0.0815367563263968, 0.0020204965022471307], [1.8832446102689793, -2.1305850865461835, -0.4407272689427645], [1.6721652417204815, -1.436880000971357, 0.4515162710988304], [0.08764026136444451, -0.25850197653825674, -0.15794960391179383], [-1.4233980846919323, 1.7217564911805978, -0.5286480964002546], [-0.7304952360137587, 1.8156398901672641, 1.7024160773477788], [0.7332705420346116, -1.0616456177050646, -0.16925117039858598], [-0.20405827795730538, -0.7871244880861316, -1.6330898002300034]] | null | [] | null | null | null | -26.941757 | null | 5.921356 | 1.657281 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 6006983837823426034605450030594349409813333082046595103765403464162690791146678874233377454426937258070249010948531868922076298635499164069543420725036564 | PO_6006983837823426034605450 | null | null | null | [
"water_90k_train_3036"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:30 | 4459559192252157085991027357619724743146178610492280820698498634558047599280979984285574502696004143681215461896386995646885751281275783961186218344726351 | CO_4459559192252157085991027 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
-1.10867,
5.63186,
9.62881
],
[
2.69413,
3.65622,
-0.70485
],
[
7.32257,
8.11346,
-2.81872
],
[
1.2549,
10.33134,
-0.71883
],
[
0.28761,
10.73918,
7.49884
],
[
-3.06342,
11.14138,
0.09281
],
[
3.58165,
7.02064,
-0.98078
],
[
0.07125,
7.61898,
8.22339
],
[
5.23332,
10.82894,
-1.38161
],
[
9.9969,
4.30958,
-1.14571
],
[
6.13782,
1.82469,
0.66678
],
[
-1.06067,
7.39563,
0.5604
],
[
5.63066,
7.53897,
1.67972
],
[
2.6605,
3.61906,
4.36363
],
[
9.43045,
3.97813,
2.70364
],
[
2.71785,
7.95744,
4.98659
],
[
-2.14165,
7.48201,
6.42105
],
[
4.64816,
5.68288,
7.87459
],
[
9.87765,
1.42302,
5.6418
],
[
8.24979,
10.47272,
4.15189
],
[
7.19943,
0.7406,
7.37465
],
[
0.51668,
1.53206,
1.23339
],
[
8.37443,
0.48848,
10.1592
],
[
1.87743,
2.36613,
8.66899
],
[
6.01103,
8.32331,
6.1478
],
[
3.49024,
0.38452,
6.61706
],
[
7.384,
4.17834,
8.11432
],
[
-2.41645,
9.23228,
-2.51941
],
[
3.32379,
9.30615,
-3.91745
],
[
1.34133,
5.58294,
1.41772
],
[
7.55023,
5.4731,
-0.29674
],
[
2.60477,
8.90479,
1.68519
],
[
8.34424,
8.86285,
0.3038
],
[
0.28073,
2.05165,
5.70279
],
[
6.38585,
2.52327,
4.21668
],
[
1.01109,
5.54824,
6.4693
],
[
7.14195,
5.8569,
4.72805
],
[
4.76826,
2.22327,
9.81037
],
[
10.48847,
2.20404,
8.47057
],
[
1.41746,
9.32239,
-3.30922
],
[
7.7245,
9.59517,
-4.83954
],
[
-1.81486,
7.51424,
-1.63476
],
[
4.57565,
7.82981,
-3.10596
],
[
4.30376,
1.91617,
-0.64446
],
[
10.00805,
2.17703,
-1.93165
],
[
1.18356,
5.94903,
-0.61668
],
[
7.97032,
5.86763,
-2.32099
],
[
-1.50339,
10.91483,
-1.66981
],
[
4.18278,
11.08735,
-3.42618
],
[
-0.46351,
5.93129,
2.40199
],
[
5.58953,
5.68367,
-0.17117
],
[
2.12475,
3.71885,
1.64253
],
[
8.3921,
3.71774,
0.47353
],
[
3.35968,
9.3312,
-0.23106
],
[
9.07382,
8.8808,
-1.55307
],
[
5.04266,
1.72164,
2.8855
],
[
10.76729,
1.53472,
1.63197
],
[
3.00477,
6.91143,
2.23035
],
[
8.60729,
6.84052,
1.02835
],
[
0.53412,
9.21599,
1.73253
],
[
6.35262,
9.46318,
0.44657
],
[
2.00307,
1.27128,
4.86131
],
[
8.34961,
2.02042,
3.89868
],
[
0.17771,
4.13714,
5.02666
],
[
5.93907,
4.49396,
3.37962
],
[
-2.39912,
9.49641,
4.56089
],
[
3.62021,
9.52927,
3.35687
],
[
-0.02993,
1.88614,
7.66153
],
[
5.66541,
2.16225,
6.05632
],
[
0.27112,
7.25441,
5.84449
],
[
6.55875,
7.69623,
3.88234
],
[
3.00439,
5.44781,
6.13693
],
[
9.2545,
5.36784,
4.58103
],
[
3.63869,
0.66263,
9.00068
],
[
9.65495,
0.34711,
7.79992
],
[
0.65872,
5.19874,
8.35224
],
[
6.8042,
6.02068,
6.67654
],
[
-2.03789,
9.1086,
7.85992
],
[
3.71532,
9.4368,
6.48626
],
[
3.79902,
3.95186,
9.22568
],
[
9.62609,
3.85182,
7.36134
],
[
0.39202,
1.78097,
11.11724
],
[
6.80136,
2.23381,
9.58895
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8574630359843864058393089176824147792646644241485579036214485392712624358228738895018970544236846219901678396490849245049894029382223927001785402205925406 | 1 | VASP | DFT-PBE | null | [[-0.670224, 0.051434, 0.271905], [-0.146863, 0.243777, -0.222755], [-0.416669, -0.032867, -0.296798], [-0.363334, 0.086145, -0.01253], [-0.255854, 0.167083, 0.11223], [-0.485151, -0.705445, -0.103302], [-0.059866, 0.028292, -0.198439], [0.067214, 0.24966, 0.173568], [0.26461, 0.127108, 0.567476], [0.028191, 0.312662, -0.269632], [0.641255, 0.077073, 0.256598], [0.196451, 0.18673, 0.380317], [0.063252, -0.28944, -0.219916], [0.178465, 0.025005, -0.269904], [-0.03663, -0.296864, -0.253982], [-0.315441, -0.445899, -0.048766], [-0.387878, -0.665972, -0.897375], [-0.12929, 0.354091, 0.057048], [-0.343604, 0.049829, -0.013181], [0.155689, -0.004953, -0.314125], [-0.06106, 0.305655, 0.055734], [-0.188958, 0.199468, -0.242241], [0.046403, -0.130305, 0.342269], [0.659203, 0.318014, 0.61361], [0.028905, 0.204756, 0.286244], [0.228895, -0.275259, -0.281457], [0.080674, -0.252866, 0.363496], [0.45367, 0.2104, 0.37122], [1.729799, -0.076391, -0.122698], [-0.797113, -0.1194, -0.654727], [0.301211, 0.039121, -0.640953], [-1.269383, 0.681277, -0.261916], [-0.121186, -0.025521, 1.136505], [-0.620682, -0.015399, -0.991868], [-0.359445, -0.486558, -0.680466], [0.876593, -0.619457, -0.754297], [0.914232, 0.378054, -2.040053], [-0.259527, 0.211246, 0.040178], [-1.288795, 0.273324, 0.33549], [-0.512298, -0.397566, 0.176095], [-1.299959, 0.132414, -0.408449], [0.387171, -0.206078, -0.536876], [-0.454524, -0.212946, -0.17105], [-0.350109, -0.345749, 0.227723], [0.495893, -0.260069, -0.722649], [0.461996, 0.040557, 0.557302], [0.617827, -1.010359, 0.794079], [0.541558, -0.432983, -0.677181], [0.124692, 0.769856, 0.220235], [1.241627, 0.026854, -0.51676], [-0.899431, -0.091876, 0.907156], [0.083432, 0.117045, 0.79881], [-0.739424, 0.629811, -0.215096], [-0.480735, -0.343373, 1.311867], [0.373632, 0.859047, -0.144015], [0.113058, -0.210091, -0.231726], [0.533993, -0.20131, 0.289587], [-0.728363, -1.145131, -0.150132], [-0.495792, -0.244743, -0.700193], [1.166121, 0.40534, -0.277655], [1.125144, -0.126564, -0.215344], [0.197289, 0.822634, 1.075949], [-0.612541, -0.04678, -0.19239], [-0.218289, 0.032909, 0.485314], [1.032251, 0.17957, 1.715125], [-0.204519, 0.378148, 0.093452], [-0.072909, 0.317279, -0.74888], [-0.122061, -0.276613, -0.401167], [0.201904, 0.359546, 0.390606], [-0.392455, 1.224521, -0.753327], [0.365231, -0.770223, 0.586547], [0.345422, -0.03936, -0.863626], [-1.38858, 0.724643, -0.017158], [0.275135, -0.137115, -0.389602], [-0.478485, 0.825558, -0.033141], [0.183697, -0.426338, 1.18387], [-0.538237, -0.062384, 0.968716], [0.376763, 1.271056, 1.10776], [-0.233402, -0.327628, -0.217608], [-0.019819, -0.441456, 0.253223], [0.808026, -2.118635, 0.693135], [1.245698, 0.326374, -0.312138], [-0.391539, 0.101264, -0.52082]] | null | [] | null | null | null | -357.78366 | null | 2.371067 | 0.855831 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 6768259771166791086983212030158732685268037243590201011105990235122320174160024036404966786981670870051270772880008084217959912289460221347769811882961214 | PO_6768259771166791086983212 | null | null | []
| [
"lips_7940",
"lips_20k_train_7110"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:28 | 2210569391174382049302066631927856449086403621539690971405306010409631828839343763370093995915494164220973263342518546946382812643777896917120745686358255 | CO_2210569391174382049302066 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C9H8O4 | C9H8O4 | A9B8C4 | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.42857142857142855,
0.38095238095238093,
0.19047619047619047
]
| 3 | 21 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
7.738453789999999,
4.5020947,
5.2129104900000005
],
[
6.35189386,
6.48057621,
3.82466909
],
[
8.266209289999999,
5.1192276,
4.13069975
],
[
7.54204902,
5.95264909,
3.27483968
],
[
2.66028055,
7.31912083,
6.45724386
],
[
6.50630136,
4.91334953,
5.7965829300000005
],
[
5.95029196,
5.98365592,
5.05909833
],
[
6.56993385,
4.19224378,
8.01835958
],
[
3.05944515,
5.80055795,
4.62815496
],
[
4.53900535,
4.35527983,
6.94589519
],
[
5.91392907,
4.4423794700000006,
6.99468007
],
[
3.53645602,
6.5659563,
5.40863959
],
[
4.91716113,
6.73054874,
5.68928858
],
[
4.30121803,
3.9747416700000002,
7.83569959
],
[
8.30151258,
3.85028424,
5.83650237
],
[
5.71844677,
7.21405313,
3.29322143
],
[
9.2652958,
4.92204441,
3.6101005500000003
],
[
7.93946131,
6.41487437,
2.37900053
],
[
2.99193521,
8.089443150000001,
7.13843863
],
[
1.81892267,
7.7798426,
5.92098824
],
[
2.12394261,
6.5554774600000005,
7.07099295
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 581223938996521973573318270665533799618789013434551724507911373694668645634333729202368287773212034608761805909036271779503107537837273567337171893384441 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.7398534825405031, 0.01599203987180394, 2.3509658028965648], [0.47235272652182014, -0.6090084363824537, -0.8009379521334127], [2.2857170659816863, -0.17742854372168892, -3.8050805084702293], [-1.4546321078136752, 1.4502737406190978, 1.5980358812106559], [-1.0315244779408859, -0.6837540717795114, -0.6928587678836701], [1.038276586930302, 1.8476227667534884, -3.8536831916974754], [-2.2499182065220507, 0.5538280478107231, 0.5272344524010893], [-0.8709098270139156, -0.11916185223023805, -1.0371464281859681], [0.06378515855674137, -0.3138610450671039, -1.0703614732770423], [0.5510260008534319, -0.6460890513187278, 0.8651573036173945], [-0.019501127169910766, -0.6495045032956012, 2.8663554028669127], [0.44961494061526025, 0.5128582790500321, 2.40274462764061], [-0.7461008132556619, 0.16064155696833796, -0.08977497503641643], [0.08035054656327666, 0.36082442823788646, -0.6053292445498812], [0.7435014589048848, -0.9058982495843113, 0.24220667379304475], [0.3524024727086138, -0.22690359223892756, 0.4045377198189833], [-0.8863257253923896, -0.49861593781299973, 1.527921378344964], [0.23689696562220508, -0.2867764502762194, -0.2713235697500883], [1.0742796420983647, 0.15207150011446352, 0.0813450163526652], [0.06488873836153734, -0.008768490774170464, -0.3377915074213956], [0.5856734639308696, 0.0716578650561279, -0.30221664053729047]] | null | [] | null | null | null | -17,637.95968 | null | 4.442367 | 1.694636 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 7325100597342768281691398830810378640496146815514834867203257107669398670707773779916356599579905608800150556850255588294536557974810680534032670815390644 | PO_7325100597342768281691398 | null | null | null | [
"aspirin_10k_test_1100"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 5896263297727926934397530002115205254236407670370779461539541976900016627207719896503045870677628220407252666300712652456000350403988134995619847892880870 | CO_5896263297727926934397530 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H6O3 | C7H6O3 | A7B6C3 | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4375,
0.375,
0.1875
]
| 3 | 16 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.519483619999999,
4.781221039999999,
4.8938022
],
[
5.05161676,
4.69780605,
5.015762349999999
],
[
4.242117779999999,
5.885395519999999,
4.986379049999999
],
[
4.9472317299999995,
7.04219263,
4.957267229999999
],
[
2.8649696899999997,
5.824542279999999,
5.031771
],
[
2.3229371799999994,
4.561698,
4.78898388
],
[
3.0374718499999993,
3.3733831,
4.90005812
],
[
4.38552623,
3.4558071199999993,
4.97936733
],
[
7.339353299999999,
5.73710627,
4.71136663
],
[
7.25144407,
3.5332526499999997,
4.9402234
],
[
5.955113979999999,
6.818220129999999,
4.9353479799999995
],
[
2.1992461099999994,
6.754655489999999,
5.154972819999999
],
[
1.2420447899999996,
4.54154158,
4.5908720999999995
],
[
2.5280755399999997,
2.3600615699999996,
5.04036775
],
[
4.973428309999999,
2.6045265599999996,
5.341558139999999
],
[
8.228373229999999,
3.7300559999999994,
4.76684647
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6896544257773736775163582662156143282887529483088211354485656288126160235779520476371223114639915635675709771445450385285045131768627257273835396483896051 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[4.2170326611598306, -1.068255668220025, -0.394407080757946], [-0.08236541526240325, -0.038805040990503636, -0.8184014973166124], [3.2114963653798707, 0.5432974732824886, 0.3456502029189601], [0.1871064563653007, 0.2744453421851338, 0.1631135721372956], [-1.3203684330273846, 0.8229293066894925, -0.5608418152329234], [-1.756605975197213, 0.6382337440698252, 0.46314252351507024], [-1.4105100438823084, -1.5216847100117794, -0.08043452229835911], [2.0758041115793118, -0.47226508709312864, 1.676104067217696], [-3.093823787177294, 0.039962112746389125, 0.5212869333815935], [-1.0762134206607248, 0.5458643851979631, -0.0480190104182954], [-1.0503371415671041, 0.22613449345018485, -0.14551890224552522], [1.1544864336811083, -1.341086470899628, -0.4558379297703231], [0.1068568953120161, -0.20025187363015878, 0.3170312570830196], [0.5126972402227691, 1.4239448819297562, -0.547408641879444], [-0.019483642179927325, -0.17220696571302316, -0.7091087275576586], [-1.6557723047458355, 0.2997440770070173, 0.27364957122345135]] | null | [] | null | null | null | -13,487.616458 | null | 4.368076 | 1.805825 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 9542400171946510488082324180566564024598652903639783930210735583345074234528663442643145316819574755501879778008151889462306662186663292748853083926510593 | PO_9542400171946510488082324 | null | null | null | [
"salicylic_acid_10k_train_2408"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 7716331241243628869328361914338650254319576131606293103772381504613704322025551389069726505440508772745542491703988511589635995479885009628303368689896903 | CO_7716331241243628869328361 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
1.58351,
11.698376769470215,
4.72364
],
[
2.56898,
11.720422769470215,
4.40672
],
[
1.43245,
10.745617769470215,
5.06899
],
[
10.324907769470215,
4.43323,
3.05227
],
[
10.358137769470215,
5.30329,
2.56973
],
[
10.163887769470215,
3.72253,
2.36648
],
[
2.58896,
3.13344,
7.673287769470215
],
[
1.90551,
3.46074,
7.0049877694702145
],
[
2.98458,
2.24494,
7.374517769470215
],
[
8.082607769470215,
7.023227769470215,
0.866178
],
[
7.529437769470215,
6.791617769470215,
0.0339074
],
[
7.789267769470215,
7.873927769470215,
1.23684
],
[
7.490427769470215,
9.390447769470214,
10.272127769470215
],
[
7.855257769470215,
9.829457769470215,
11.150907769470216
],
[
7.483107769470215,
8.353507769470216,
10.256407769470215
],
[
7.272877769470215,
5.9447,
4.6561
],
[
8.128637769470215,
5.70949,
5.17029
],
[
7.241677769470215,
5.44738,
3.72875
],
[
8.454557769470215,
2.91285,
7.684787769470215
],
[
7.965657769470215,
2.2154,
7.179657769470215
],
[
8.901097769470216,
3.63357,
7.139377769470215
],
[
0.431166,
7.419957769470215,
9.638147769470216
],
[
0.0644887,
7.218677769470215,
8.717657769470215
],
[
1.33605,
6.951927769470215,
9.820537769470215
],
[
8.085657769470215,
2.78899,
4.55179
],
[
8.137687769470215,
3.1343,
3.55966
],
[
8.557677769470214,
3.46377,
5.12787
],
[
4.82443,
5.18219,
5.05162
],
[
4.53837,
5.28851,
6.00483
],
[
5.78513,
5.56653,
4.93335
],
[
6.524197769470215,
2.46498,
0.122527
],
[
5.962507769470215,
1.7125,
12.130891769470216
],
[
7.4887777694702145,
2.34763,
12.318479769470216
],
[
7.769577769470215,
11.012547769470215,
0.435016
],
[
7.221347769470215,
10.410667769470216,
1.08485
],
[
8.367477769470215,
11.603035769470214,
1.08717
],
[
4.52799,
0.750647,
11.983743769470214
],
[
4.07832,
0.877879,
0.447941
],
[
3.93989,
1.14956,
11.252397769470214
],
[
3.39512,
11.204057769470214,
8.208287769470214
],
[
4.36414,
11.090217769470215,
8.523637769470215
],
[
2.67347,
11.381957769470215,
8.936457769470215
],
[
4.47596,
5.69882,
7.738217769470215
],
[
3.66525,
5.24363,
8.152187769470215
],
[
5.33858,
5.5032,
8.294137769470215
],
[
4.58191,
10.533167769470214,
11.533663769470214
],
[
5.37654,
10.065667769470215,
11.065827769470214
],
[
4.6945,
11.509061769470215,
11.744332769470216
],
[
10.191797769470215,
5.0611,
0.318511
],
[
10.928707769470215,
5.69333,
12.396439669470215
],
[
9.326877769470215,
5.60125,
0.438917
],
[
10.866987769470215,
8.610007769470215,
3.58252
],
[
11.563259769470214,
7.960597769470215,
3.77915
],
[
10.624807769470214,
8.982887769470215,
4.50432
],
[
11.819029769470214,
6.989957769470215,
12.276714769470216
],
[
11.990605769470214,
6.762697769470215,
11.280097769470215
],
[
11.441287769470215,
7.910137769470214,
12.348122969470214
],
[
0.616715,
4.20025,
9.544777769470215
],
[
0.928502,
3.45277,
9.029587769470215
],
[
1.35389,
4.71905,
10.049557769470216
],
[
1.52721,
10.030797769470215,
1.50883
],
[
0.59707,
9.747617769470214,
1.16724
],
[
1.50128,
10.939517769470214,
1.95265
],
[
1.67253,
2.15523,
11.514946769470216
],
[
0.874091,
2.55389,
11.018267769470215
],
[
1.42849,
1.55532,
12.301940769470216
],
[
4.10519,
2.87258,
9.822177769470215
],
[
3.3574,
2.8897,
10.512127769470215
],
[
3.67527,
3.06368,
8.939557769470214
],
[
4.3495,
10.832177769470215,
4.58549
],
[
4.99007,
11.597811769470216,
4.78065
],
[
4.49372,
10.172037769470215,
5.38126
],
[
10.691227769470215,
9.340967769470215,
6.512597769470215
],
[
10.329717769470214,
8.630827769470216,
7.182277769470215
],
[
10.961067769470215,
10.234137769470214,
6.922627769470215
],
[
6.580687769470215,
4.0409,
9.606917769470215
],
[
7.333497769470215,
3.4863,
9.190187769470215
],
[
5.75631,
3.44442,
9.732587769470214
],
[
4.14822,
2.79325,
4.41098
],
[
3.9984,
2.42511,
5.34469
],
[
4.59093,
3.72256,
4.44854
],
[
2.55876,
6.04999,
10.869877769470214
],
[
2.57863,
7.006177769470215,
11.266367769470214
],
[
3.44993,
5.57641,
11.147387769470214
],
[
6.067757769470215,
0.464627,
5.328
],
[
6.826907769470215,
12.223870769470215,
5.58465
],
[
6.5581977694702145,
1.30374,
5.03132
],
[
9.518917769470214,
5.07534,
5.85432
],
[
10.238237769470215,
5.00746,
5.13977
],
[
9.805677769470215,
5.77024,
6.563237769470215
],
[
1.8723,
11.365047769470214,
10.385797769470216
],
[
1.00789,
11.303907769470214,
10.989797769470215
],
[
2.64372,
11.083577769470216,
10.936417769470214
],
[
2.95838,
8.479647769470215,
11.896696769470214
],
[
3.83645,
9.012767769470216,
11.993506769470216
],
[
2.23427,
8.824027769470215,
0.0997297
],
[
4.21273,
6.13658,
2.46783
],
[
4.12774,
7.138467769470215,
2.41865
],
[
4.40153,
5.86246,
3.46907
],
[
1.20481,
1.4704,
2.03241
],
[
1.01453,
2.28261,
2.61755
],
[
2.21041,
1.24217,
2.0105
],
[
3.97479,
1.02976,
6.859537769470215
],
[
4.90968,
0.97091,
6.42769
],
[
3.8409,
0.184673,
7.3905677694702145
],
[
12.419595569470214,
10.219507769470216,
8.719687769470214
],
[
0.355094,
11.002317769470215,
9.246337769470214
],
[
0.221612,
9.384137769470215,
9.216757769470215
],
[
3.5938,
8.784597769470215,
7.033637769470215
],
[
3.36479,
9.508747769470215,
7.681417769470215
],
[
4.31431,
8.151027769470215,
7.409277769470215
],
[
3.79198,
0.759665,
2.36089
],
[
3.95751,
1.60249,
2.87298
],
[
4.49482,
12.435584629470215,
2.50903
],
[
9.416607769470215,
11.599584769470216,
10.408027769470214
],
[
8.717937769470215,
11.668358769470215,
11.124467769470215
],
[
8.953817769470215,
11.057847769470214,
9.683077769470215
],
[
7.791927769470215,
6.198617769470215,
10.822867769470214
],
[
6.973637769470215,
5.63661,
10.528817769470216
],
[
8.658797769470215,
5.75206,
10.462077769470215
],
[
12.249676769470215,
0.910502,
6.46616
],
[
0.419777,
0.194818,
6.00896
],
[
0.0102149,
0.906217,
7.494457769470215
],
[
8.072977769470214,
11.026157769470215,
6.03803
],
[
8.724587769470215,
11.806528769470216,
5.88533
],
[
8.245127769470216,
10.203897769470215,
5.49056
],
[
9.472467769470214,
2.26244,
0.0605287
],
[
9.905117769470214,
1.82615,
11.665132769470215
],
[
9.867637769470214,
3.16766,
0.293072
],
[
10.443347769470215,
5.16333,
9.909117769470214
],
[
10.084107769470215,
4.75867,
10.768997769470214
],
[
11.395497769470214,
4.89803,
9.857477769470215
],
[
1.2531,
5.2927,
1.41241
],
[
0.391456,
5.49925,
0.894203
],
[
2.02992,
5.10367,
0.790129
],
[
8.063487769470214,
8.749417769470215,
4.41081
],
[
7.679477769470215,
7.822027769470215,
4.65724
],
[
9.069137769470215,
8.847747769470214,
4.13975
],
[
10.338947769470215,
1.65478,
9.829327769470215
],
[
9.846627769470215,
2.23547,
9.133757769470215
],
[
9.940577769470215,
0.733866,
9.841067769470214
],
[
1.28954,
9.083557769470215,
5.63548
],
[
0.518085,
9.135117769470215,
6.322267769470215
],
[
2.13171,
8.906037769470215,
6.13358
],
[
6.518047769470215,
10.940887769470216,
8.241927769470216
],
[
6.863057769470215,
10.364727769470214,
9.012097769470214
],
[
7.116417769470215,
11.129337769470215,
7.461167769470215
],
[
4.03316,
8.895127769470214,
2.49886
],
[
3.14701,
9.248827769470214,
2.18293
],
[
4.3854,
9.547467769470215,
3.24921
],
[
6.611027769470215,
9.262777769470215,
2.09399
],
[
7.040287769470215,
9.172787769470215,
2.98921
],
[
5.65443,
8.910097769470216,
2.06594
],
[
0.229284,
6.2458377694702145,
6.8566677694702145
],
[
0.0101502,
5.25874,
7.0006477694702145
],
[
0.624342,
6.370817769470215,
5.92493
],
[
12.091559769470216,
11.576587769470216,
11.617405769470215
],
[
11.255687769470216,
11.367397769470214,
11.107337769470215
],
[
12.031192769470215,
11.047497769470215,
12.427122969470215
],
[
7.2258977694702144,
4.5945,
1.9435
],
[
7.211877769470215,
5.55042,
1.56327
],
[
6.845777769470215,
3.92838,
1.29504
],
[
1.55007,
3.5449,
3.56002
],
[
1.62768,
4.26718,
2.83782
],
[
2.41041,
3.48474,
4.09492
],
[
9.682907769470216,
0.625177,
5.6236
],
[
9.228557769470214,
1.33911,
5.06935
],
[
10.498417769470215,
1.06802,
6.04887
],
[
11.271337769470215,
9.845447769470216,
1.09341
],
[
11.242907769470214,
9.342137769470215,
2.02006
],
[
10.623747769470215,
10.623457769470214,
1.04817
],
[
9.206097769470215,
0.134419,
2.03653
],
[
9.295497769470215,
0.93687,
1.43157
],
[
10.040917769470216,
12.339288769470215,
2.62052
],
[
0.697307,
6.577677769470215,
4.14312
],
[
1.32817,
7.336817769470215,
4.41925
],
[
0.983191,
6.24095,
3.21929
],
[
4.5407,
4.64544,
12.362819969470214
],
[
4.37826,
5.08695,
0.817117
],
[
5.04679,
3.74868,
0.0761254
],
[
10.246017769470214,
6.863707769470214,
7.664577769470215
],
[
11.144437769470215,
6.841297769470215,
7.213357769470215
],
[
10.120557769470215,
6.279037769470214,
8.527977769470215
],
[
0.438081,
1.14908,
8.992377769470215
],
[
1.26857,
0.954959,
9.571397769470215
],
[
12.061942769470214,
1.19702,
9.551797769470214
],
[
0.172832,
3.56106,
5.993807769470215
],
[
0.511784,
3.78685,
5.04389
],
[
12.316335769470214,
2.60635,
6.146407769470215
],
[
11.840631769470216,
11.973036769470214,
2.92744
],
[
12.208815769470215,
0.193983,
2.27842
],
[
0.0523742,
11.978862769470215,
3.67828
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9872490756131011509780970497947039296220829442543699911574978315265540698219914360597446743615243769434380026962884737359550821156032579031421512441962008 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.697043258348034, -0.9064192828262329, -0.4187737310346861], [-1.500204678819038, 0.4743561723673187, 0.5515573803192643], [-0.4033950665466347, 0.28858716108743426, 0.006182384438859141], [-0.07174209428061466, -0.6379561258809429, 1.4543644289027309], [0.17682038392889665, 1.7139509429969488, -0.5849737993765969], [-0.09229496993129382, -1.0468931316379682, -0.49883523875437324], [0.07249316147250799, 0.7159248794042805, 0.4576089350977341], [-0.6704662340658406, 0.1456003594021297, -0.4458312301717394], [0.34475588581697203, -0.6575220333279562, -0.2735211521682946], [0.5010251286614525, -3.563419211709016, -1.485976899046509], [0.7554209532135442, 0.059482179933496734, 0.0329132647485833], [-1.1267091982314363, 3.624931267811827, 1.7134479187806693], [0.5212848626136791, -0.1263592494878693, 1.7562006407487776], [-0.9720812887133508, -1.648674878103356, -1.921314003326898], [0.32086743924248023, 1.7150437197426596, 0.48703585175009056], [0.2869761826706423, -1.1426281801104223, -2.8004485588356207], [-0.19777741351886255, -0.08798804190018264, -0.12372921339154538], [0.20374822423778824, 1.363811397141088, 2.5372021099264024], [0.8704400421152689, 0.8543649492726096, 2.8340774622601743], [-0.9318306785796677, -1.3162669358713506, -1.6776898352682421], [0.21558490441672606, 0.513023990785984, -0.9047280807197755], [1.0900578130935468, -0.2308538575886407, 0.8904829552846163], [0.1422153533398206, -0.3432732653036445, -0.6186070392168086], [-1.2428514187884747, 0.566370576205567, -0.31601499012164513], [0.005059512968484665, 0.516796672408081, -3.621717983809558], [-0.4902101080114412, -1.3001398060408005, 2.87208180908323], [0.45704953747790594, 0.7461930606942081, 0.7820118540258415], [1.7745350061490375, 0.8832237954738228, -2.011515785420277], [-0.5634955326245895, 0.3682050534853507, 1.9149177902319634], [-1.2291570181418285, -0.5727971442101045, 0.21198394485466937], [-1.76432274727543, -0.5502261007123863, -0.4006587882667], [0.34313450000260187, 0.9149013118524647, 0.7969161146409535], [1.4835875340191809, -0.036465049357083015, -0.08222928190691277], [1.477620626074347, 0.9213538983509478, 3.735739697110039], [0.5386868986475587, 0.572957591589435, -1.564088754286547], [-1.9351038051180112, -1.5363356940780173, -2.5860908600499903], [-0.6986182445148678, 0.1408029827601459, -0.11294888406679468], [0.29675913639414897, -0.11915039209870375, 0.13338250828689033], [0.3385855999777975, -0.055070310643472044, 0.006805527368853781], [-0.36486904891997235, 0.2350198521108804, 0.4315141202366642], [-0.7139908380209986, 0.18262380900343966, 0.3370825983108794], [1.5356722224824073, -0.4553323168775032, -0.5704641525863251], [2.104111268956641, -0.6330646490191896, 1.608745162728334], [0.0912923906312607, 0.11659450871012449, -0.1593550362264164], [-2.1419074678281325, 0.40208893815057073, -1.3822281544388417], [0.5848393704912118, -2.7774742286817466, -1.0285891211473115], [-0.9057774933089106, 1.384470081333812, 0.7821766378208298], [0.7782825365603204, 1.6083722309817818, 0.14348375491966356], [-0.20041785701276466, 0.5115366002154331, -0.9152785800146744], [-0.83446947423562, -0.5313063191983528, 0.9448269163054432], [0.4411652469241804, -0.2869657752730641, 0.20315456893426515], [-2.8901733352066645, 2.6422647884783173, 0.8468499409380188], [3.1588272944408886, -3.0224253399316234, 0.03911026290820849], [0.12413206640613482, 0.4345001760584757, -0.5034535214296989], [0.9688506590484516, -1.9349043299977624, -2.2122658118724123], [0.11921500469200173, 0.7017101088787243, 1.4023447866743681], [-0.5879399076863835, 1.7045279117730214, 0.46271723274236665], [-1.5696870669004863, 4.978682180627324, 4.006123886191639], [2.1405545061429665, -4.002325186075596, -2.9438928523728], [-0.5997436311063237, -0.7518260646334081, -0.8497379937659689], [-0.34783170544289543, -0.833003765743357, -0.8166511422986125], [0.6847590600732334, 0.4179185898670108, 0.6838397399538259], [-0.15561401043861978, 0.29532595101931786, 0.2762444212012565], [0.35423615772757944, 0.056994378270741504, -0.4584588725666204], [0.17861522636957017, -0.2585895721345399, 0.5351136921457105], [-0.3915249959671334, 0.33294435684884816, -0.058220282977140145], [0.1896401295374085, -0.3446275279135076, 1.970389219323762], [0.33687358307618387, -0.029185508392698862, 0.3760843207351786], [-0.5964436187909032, 0.1966000766678288, -2.034537816146383], [1.1242417777222715, -1.9587112519578918, 2.4056699502006027], [-0.08742647607252567, 0.7809364229427611, -0.43262597721126844], [-1.0683497163116877, 1.149523081005979, -2.0352012877419936], [-0.58408917058245, -1.2136803506599156, 0.1759270823034346], [0.751401095898965, 1.5549345808333896, -1.0141011564353275], [-0.112953654124018, -0.45982917991441646, 0.4554407272689428], [0.19186601169444573, -0.8057840846607102, -0.3961376413021042], [-0.28629623269553334, 0.5662665022297849, 0.007130758543172487], [-0.08096955315838497, 0.475028316794244, 0.17733078005179415], [-0.006339189229037334, 0.049737386667776794, -0.48949459942794005], [-0.004779987615196882, -0.30281971091718657, 0.1259125986751383], [-0.3458217767856059, -0.41796282130671814, 0.2167141070539606], [2.213068048769065, -0.3863776705815827, 0.9051573858698763], [-0.02740913908272667, -0.7321907745358733, -0.37354578300922964], [-2.123980725499685, 0.7639420099806943, -0.5655423208149686], [3.567859701342381, -1.9773404936228671, 0.8427563645572607], [-2.540679915283784, 1.3621245314502881, -0.6132038653074605], [-0.4742997989637701, 0.49352312957383443, -0.41783446340325364], [0.17213965686810184, 0.32831826862533886, 0.7339123315519337], [0.13244670978798395, -0.2717033267246359, -0.4289981318721347], [-0.4916714800880466, -0.5059903245893848, -0.478094162664155], [-3.7437403839982792, 0.540013841838779, 0.655705075167429], [2.016229469240069, 0.6390489026266537, -1.8650750286637074], [2.399577286201699, -0.892750900673532, 1.2393952955093814], [-0.29964545465583603, 0.2608926424902821, 0.9332443500840397], [-1.187830976925065, -0.17924834305557724, -0.21615991313292152], [0.9891841120668571, -0.21573364347378116, -0.5995181374921295], [0.8386844702547903, -2.0089182724413845, 3.327899804514382], [-0.23668633664808944, 1.316388355509763, -0.3234645185798065], [-0.6304367811306943, 0.47587825426313024, -3.1235115253255343], [0.35607696617422335, -1.1111761573459749, -1.2940254599636087], [0.3806657438774147, 0.300363131447166, 0.3966094433256492], [-0.8842038254124365, 0.18765968850659048, 0.4642913516260691], [1.4784271993866573, 1.121848076279286, -0.8218765231659997], [-0.9848910605658502, 0.03454236938282398, -0.04609002745818394], [-0.8229649634960531, -1.147038314834184, 0.6500547255655987], [-0.2568870953473729, 0.9996652287112346, -0.12202586932124687], [0.05573464952221372, 0.24761020133110614, -0.43187057360371756], [0.13910440874707075, -1.4927720623819412, 0.2911165923405023], [1.539683406965671, -2.5821880859581654, -0.9107036614959246], [-0.400267643574386, 1.7293278729187371, 1.158542825573751], [-1.0867274458685234, 0.6873305545581799, -0.5480795749618829], [1.2900836581308661, -3.872258734842059, -1.538846478743758], [0.8032299358383939, 1.3296664602532813, 1.5352429173323066], [-1.967227972309384, 2.6593242476752477, -0.0025686281141969044], [-0.3616973945080163, -0.48689708644904794, -0.9794271768372959], [-0.4183452931677169, 0.49713536381660084, 1.6599408859817557], [0.7628622424819561, -0.08305146631559046, -0.4858216553659675], [0.4035390355464665, -1.639581414469405, -1.5127239108224793], [1.1285044743136756, 0.5167186169262445, 0.3257125164566974], [-1.7289636140035005, 1.1930433485454794, 0.6202592135823476], [2.0841290656064997, -2.0503744061278755, 0.9765824881659216], [-1.5113492670590254, 1.9316433454232602, 0.7148711303994879], [-0.3902184339295037, 0.32255300400858267, -1.9635983924039873], [-1.1755936119393664, 1.9383214255359378, 1.3588722197071013], [0.47968562721048785, -0.5558504318202712, -0.3463369429657267], [0.5466702398731685, -1.1849125691875118, -1.0539051157562795], [0.35169154901970984, -1.4642384473550467, -1.1867859007515875], [-0.5970246984890193, 1.1181404408920528, 1.3090468038014753], [0.21097442728958407, 0.4700761301132845, -0.2347913230057258], [-2.682298577829121, 0.5357511452473751, 0.7582699783005761], [-0.2562171191282764, 0.03899751610111134, 0.042984286564223186], [2.9376180589162773, -0.7067403510415202, -0.9063412273443964], [-0.9081798675832116, 0.0431464251456602, 0.005950386201178465], [0.8582113499608856, 0.08935574739858425, 0.42735723218730537], [0.15554462778809844, 0.10559562403623163, -0.2309748435854872], [1.0214904087158485, 0.48380088566953394, -0.3376671471415215], [1.3612572483187717, 0.6687229949714923, -0.4836100833806003], [-2.4808503884561146, -1.3959832649046944, 0.5284226027860603], [-0.3973791571048701, 2.258652450161575, -0.8014346597561547], [0.6943642207547791, -0.5426980831308228, 0.767675663861873], [-0.4603712318716144, -1.6851137788740236, 0.23003123953839721], [-3.423999111902073, 0.4888744919889057, 0.24098589277258275], [0.8839870046295574, -0.03192139639522439, -1.3354815936500999], [2.4928232320867005, -0.44700206239928675, 1.0172103664618144], [-2.8086877485850277, 0.4362607608154543, 1.849511632868643], [0.7682177158190708, -0.18939772390214965, -0.5656637404533809], [1.7362748108021848, -0.4754359398660568, -1.126045726635826], [1.8929408356793342, 1.836125117733685, 2.9240060501671254], [-1.3202260833667236, 0.22617226324471434, -0.6922784048234818], [-1.1230579362477515, -1.9604891823775004, -2.054944988230968], [-0.13530484134789675, 0.2711330880656637, -2.501391989426084], [0.8359265098965678, -0.306143139877158, 2.165731735450892], [-0.31020766227301033, 0.03793253577976559, 0.29726866523391493], [-0.05595233758822437, -0.21239590434213973, 0.22909197190696481], [0.263494058243266, 0.052979291013385645, -0.1252898893867094], [-0.13235434413447747, 0.0958204758609086, -0.16050548730037312], [0.5845835219674145, 2.0951912619489934, -2.57166794157287], [-1.3429402285811423, 0.2535346124024957, -1.3791969998941915], [0.17170297981138327, -2.317952934279019, 4.026652477914635], [0.4362867793093998, 1.7559187737310349, 0.952021029881373], [0.21519766249850394, -0.9374420004405798, 0.31258748718589174], [-0.4610390398828821, -1.017422850829036, -0.89277258275182], [-0.198953449445199, 0.9268611462360778, 0.02236068397416884], [-0.29628386523807787, -0.22408211089775945, 0.0846962687745116], [0.4392528876191864, -0.2974833178089653, 0.01905017753285702], [-0.054578994749467924, 0.8306490920412897, 0.3229758045351969], [-0.6347992152822226, 0.09274248802715637, -0.62208484457419], [0.458597637867663, -0.9259418261166703, 0.08649804948023722], [0.37797499796188466, -2.0325083736186347, 1.8756515464525518], [-0.33718450407883255, 1.5997080724979313, -2.3031267291457436], [-0.3667480178244029, 0.015829391531500592, 0.5386391980753252], [1.2305706896462005, -1.8835828506902705, 1.677043709335262], [0.5553170526943885, 0.9476716049768175, -0.3580851602652499], [-1.5134090644963774, 0.9639548457710406, -1.4186236910529337], [1.1131318808075445, 0.7117012105537949, -0.6469628612017422], [-0.658406662122103, -0.2665919935890431, 0.07645707902510437], [-0.4545083979025624, -0.14045433494127627, 0.42092199135145264], [1.0108054805355646, -2.1774140392324197, 0.4022580583612165], [-0.11242027499813534, 0.6070071273327747, 0.5098627437716062], [-0.868245815792532, 1.8331937007491592, -0.7674631794946515], [-3.010530551782874, -0.6667932900038681, 2.6402917193541167], [1.891600883241141, -0.5831091406438362, -0.07177114826552047], [1.1235783061266615, 1.2796979426309554, -2.108686187475391], [3.386033792819936, -0.4588101222348845, -0.27782504470844543], [-1.0410823346568074, 0.09376718304704316, -0.7612490958573354], [-2.2903820035281077, 0.2653803990543145, 1.2040881992253427], [0.6586061372423518, 2.108603795577897, -0.30216708036072043], [-0.5238346750203378, -1.0005151661801208, 0.7957799737386667], [0.05120569700943431, -1.1134354299035756, -0.45800354892257417], [-1.4395382237694554, -0.35296472065677614, -0.5579492569985413], [0.39468190656585367, 1.2305706896462005, -1.3454380039999096], [1.0965147360076877, -0.5362021324757638, 2.0591426385875082]] | null | [] | null | null | null | -25.670488 | null | 6.58029 | 1.818375 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 12536929182067967373910498975624399212088348635690635674311343220968181077778338822980971841526186785130517735754619244126694723332070118086334838470110294 | PO_1253692918206796737391049 | null | null | null | [
"water_90k_train_61563"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:33 | 4828820651942347197225861021998997108841333850468734142202764720264736278776466199701179319458867220705314231638267931876645429142904911856294152917677334 | CO_4828820651942347197225861 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
7.295887769470215,
7.772927769470215,
6.903287769470215
],
[
7.700577769470215,
8.382797769470216,
7.599127769470215
],
[
6.28815,
7.795167769470215,
7.017627769470215
],
[
5.63159,
11.634769769470214,
4.2897
],
[
6.10216,
11.532024769470215,
5.20632
],
[
4.96276,
12.382879569470214,
4.41027
],
[
10.824257769470215,
1.78839,
3.93328
],
[
11.827778769470214,
1.65449,
3.77262
],
[
10.468267769470215,
1.0826,
4.56154
],
[
10.524377769470215,
10.835057769470215,
9.567567769470216
],
[
10.179377769470214,
11.677065769470214,
9.949837769470214
],
[
11.038907769470216,
10.951347769470214,
8.664397769470215
],
[
0.0116847,
8.026257769470215,
9.439027769470215
],
[
12.171534769470215,
7.057477769470215,
9.509217769470215
],
[
12.270030769470214,
8.354787769470214,
8.445157769470214
],
[
10.520967769470214,
4.54656,
1.72625
],
[
10.097847769470215,
5.41652,
1.69039
],
[
11.273337769470215,
4.59489,
2.39591
],
[
4.37977,
4.42149,
6.953487769470215
],
[
4.22297,
5.06063,
6.20028
],
[
4.91131,
4.96287,
7.606257769470215
],
[
10.066397769470214,
2.78225,
9.635687769470215
],
[
9.857677769470214,
3.80933,
9.599287769470216
],
[
10.445427769470214,
2.46836,
8.741697769470214
],
[
1.31437,
0.297688,
3.23646
],
[
1.11351,
11.826709769470215,
3.58485
],
[
2.20804,
0.606184,
3.63474
],
[
3.63585,
1.12357,
7.198777769470214
],
[
4.166,
1.50661,
7.977857769470215
],
[
2.65378,
1.236,
7.378877769470215
],
[
11.904588769470214,
5.28124,
4.15911
],
[
0.102989,
4.62111,
4.51568
],
[
10.999067769470216,
5.24419,
4.65838
],
[
6.687507769470215,
1.33096,
0.600235
],
[
7.106287769470215,
2.24496,
0.85203
],
[
6.825167769470215,
1.1628,
12.020052769470215
],
[
3.69426,
3.77103,
3.66508
],
[
3.39592,
3.84309,
2.65607
],
[
3.76846,
4.71853,
4.07143
],
[
10.222407769470214,
0.564848,
11.409767769470214
],
[
10.206877769470214,
0.339145,
12.416016869470214
],
[
9.363017769470215,
1.05036,
11.174957769470215
],
[
4.29009,
6.1255077694702145,
4.72676
],
[
4.67335,
6.704917769470215,
3.97514
],
[
3.65437,
6.666417769470215,
5.32245
],
[
6.2345077694702145,
10.962067769470215,
9.002767769470214
],
[
7.0625377694702145,
10.316507769470215,
8.896687769470216
],
[
5.55306,
10.566167769470216,
9.648167769470215
],
[
7.153247769470215,
4.2332,
10.082487769470214
],
[
6.340037769470215,
4.86567,
9.820407769470215
],
[
7.853977769470215,
4.75899,
10.547737769470215
],
[
3.26556,
10.925737769470215,
7.300567769470215
],
[
3.38123,
10.500037769470214,
6.418857769470215
],
[
3.33126,
11.956818769470214,
7.2787777694702145
],
[
9.236737769470215,
6.597907769470215,
11.483239769470215
],
[
9.896987769470215,
6.957647769470215,
12.164571769470214
],
[
8.357787769470214,
6.989487769470215,
11.773051769470214
],
[
3.55433,
10.311207769470215,
9.813327769470215
],
[
3.35063,
10.685327769470215,
8.895507769470214
],
[
2.66342,
10.371837769470215,
10.309337769470215
],
[
4.99314,
5.54899,
9.407357769470215
],
[
4.48712,
4.77395,
9.895537769470215
],
[
4.62785,
6.44667,
9.703087769470216
],
[
1.52914,
12.211396769470214,
0.336539
],
[
0.884417,
11.462045769470215,
0.187726
],
[
1.55407,
0.0668869,
1.33721
],
[
8.351297769470214,
9.398157769470215,
0.74197
],
[
7.939147769470215,
10.165707769470215,
1.29945
],
[
9.342257769470216,
9.514387769470215,
0.408892
],
[
3.26609,
4.44433,
0.60762
],
[
3.14315,
3.41432,
0.47727
],
[
2.69371,
4.92664,
12.328822769470214
],
[
11.677237769470215,
3.26606,
12.279612769470216
],
[
11.225917769470215,
3.69482,
0.669788
],
[
11.189127769470215,
2.44608,
11.910202769470216
],
[
7.754687769470215,
3.84341,
1.42966
],
[
8.739497769470216,
3.81451,
1.30591
],
[
7.494897769470215,
4.06917,
2.39397
],
[
7.396517769470215,
11.713820769470216,
2.33567
],
[
6.542097769470215,
11.547995769470216,
2.90815
],
[
7.292657769470215,
12.362850269470215,
1.57713
],
[
4.5299,
7.923407769470215,
10.247067769470215
],
[
3.9467,
8.744617769470215,
10.132967769470214
],
[
5.29512,
8.025717769470216,
10.976097769470215
],
[
6.9350977694702145,
4.12702,
4.42678
],
[
6.54568,
3.18082,
4.53265
],
[
6.2523377694702145,
4.85854,
4.54766
],
[
5.96169,
2.52826,
7.841357769470215
],
[
5.18335,
3.09412,
7.456507769470215
],
[
6.6105377694702145,
3.13552,
8.320297769470216
],
[
0.375894,
7.470717769470215,
2.6336
],
[
0.12682,
6.701547769470215,
3.2105
],
[
12.396300369470215,
7.364577769470215,
1.71987
],
[
5.33938,
8.662887769470215,
3.32464
],
[
4.91596,
8.235207769470215,
2.49785
],
[
4.79418,
9.498237769470215,
3.58475
],
[
4.24242,
2.93348,
10.278487769470214
],
[
4.12066,
2.32598,
11.114707769470215
],
[
5.20873,
2.95517,
9.954657769470215
],
[
1.98592,
4.8774,
7.865237769470215
],
[
1.64937,
4.48636,
8.737257769470215
],
[
2.93082,
4.53145,
7.6142677694702146
],
[
12.237245769470215,
6.576607769470215,
0.0901294
],
[
12.267640769470216,
5.62122,
12.260132769470214
],
[
0.666912,
7.028037769470215,
12.230694769470215
],
[
3.64686,
1.57002,
0.0829942
],
[
4.43974,
1.28306,
0.65599
],
[
2.89345,
0.877147,
0.149546
],
[
9.246937769470215,
6.917147769470215,
1.96688
],
[
8.783137769470216,
6.8887377694702145,
2.86463
],
[
8.958387769470214,
7.838897769470215,
1.57608
],
[
0.0813953,
8.964597769470215,
6.709077769470215
],
[
0.435199,
9.885867769470215,
6.467207769470215
],
[
11.770941769470214,
8.656947769470214,
6.08465
],
[
7.454247769470215,
0.491896,
10.414707769470215
],
[
7.059947769470215,
12.178675769470216,
9.868237769470214
],
[
7.483737769470215,
1.35225,
9.896107769470214
],
[
9.116497769470215,
5.86088,
7.108207769470215
],
[
8.485077769470214,
6.706827769470215,
7.009927769470215
],
[
9.417007769470215,
5.57355,
6.1649
],
[
9.748277769470215,
0.30879,
1.54877
],
[
10.189967769470215,
0.86002,
2.2985
],
[
8.910767769470215,
12.244105769470215,
1.89027
],
[
2.31214,
6.29937,
11.269307769470215
],
[
2.76402,
7.113867769470215,
10.766427769470216
],
[
1.73351,
5.74184,
10.594607769470215
],
[
10.488997769470215,
8.171987769470215,
4.75762
],
[
10.994027769470215,
7.828147769470215,
3.91359
],
[
9.503137769470214,
8.194357769470216,
4.74394
],
[
11.547403769470215,
2.98703,
6.750687769470215
],
[
12.334945769470215,
3.21062,
6.142357769470215
],
[
10.744337769470215,
3.44101,
6.332837769470215
],
[
8.426237769470216,
9.188057769470214,
8.946617769470215
],
[
8.359347769470215,
8.384447769470214,
9.537667769470215
],
[
9.201227769470215,
9.891447769470215,
9.143517769470215
],
[
0.876084,
10.354017769470214,
10.422187769470215
],
[
0.572778,
9.486857769470214,
9.997457769470214
],
[
0.331535,
11.113207769470215,
10.080447769470215
],
[
6.4944077694702145,
8.004777769470214,
11.955899769470214
],
[
6.300087769470215,
7.048097769470215,
12.237893769470215
],
[
7.012787769470215,
8.626937769470215,
0.157011
],
[
10.509477769470214,
5.64582,
9.214217769470215
],
[
10.060657769470215,
5.85447,
10.091037769470216
],
[
9.889837769470216,
5.85028,
8.453597769470214
],
[
6.763537769470215,
0.0560473,
6.878407769470215
],
[
6.574317769470214,
0.936736,
7.358607769470215
],
[
6.427177769470215,
11.732851769470216,
7.4536077694702145
],
[
7.648707769470215,
7.406197769470215,
4.18115
],
[
7.606767769470215,
7.482547769470215,
5.24024
],
[
6.982527769470215,
7.969637769470215,
3.71025
],
[
9.150807769470216,
12.183805769470215,
4.94409
],
[
8.663817769470215,
12.244412769470214,
5.82377
],
[
8.608857769470214,
11.807677769470216,
4.17042
],
[
4.73464,
7.828457769470215,
7.399187769470215
],
[
3.8265,
8.023337769470215,
7.025067769470215
],
[
4.72525,
8.074427769470216,
8.395267769470216
],
[
10.868277769470215,
9.467917769470215,
12.051643769470214
],
[
10.630527769470214,
9.774457769470215,
11.107647769470216
],
[
11.743227769470215,
8.977367769470215,
12.042895769470215
],
[
2.3142,
7.094957769470215,
6.229237769470215
],
[
1.55592,
7.744837769470215,
6.401627769470215
],
[
2.04307,
6.2228,
6.599907769470215
],
[
1.3034,
3.696,
5.35455
],
[
1.78143,
3.92865,
6.2296277694702145
],
[
1.95581,
3.39079,
4.64959
],
[
9.485807769470215,
4.23639,
4.83041
],
[
8.461497769470215,
4.23515,
4.83456
],
[
9.795457769470215,
3.54653,
4.18043
],
[
11.861176769470214,
11.780356769470215,
7.207657769470215
],
[
0.0491947,
0.100093,
7.442097769470215
],
[
11.314587769470215,
11.987941769470215,
6.371747769470215
],
[
5.81375,
5.38146,
0.202369
],
[
6.588037769470215,
4.76026,
0.474509
],
[
4.9446,
4.92922,
0.406871
],
[
2.99916,
7.053517769470215,
2.17905
],
[
2.05637,
7.300747769470215,
2.45324
],
[
3.0515,
6.08487,
1.81465
],
[
0.228183,
0.668458,
10.445957769470215
],
[
11.699879769470215,
0.582065,
10.746677769470216
],
[
0.851455,
0.482544,
11.242337769470215
],
[
0.195645,
10.193977769470216,
3.98804
],
[
11.709855769470215,
9.996737769470215,
4.30301
],
[
0.69911,
9.348967769470214,
3.66333
],
[
1.09958,
1.52357,
7.954677769470215
],
[
1.01367,
1.39217,
8.931337769470215
],
[
0.291046,
2.04229,
7.579097769470215
],
[
0.450677,
4.47726,
10.130857769470214
],
[
0.148124,
3.7239,
10.736747769470215
],
[
12.055183769470215,
4.94566,
9.788517769470214
],
[
3.63818,
1.13675,
4.37237
],
[
3.53701,
1.0285,
5.40374
],
[
3.84698,
2.08667,
4.05596
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 202451488972947505504305599744540871353290423766389576594745444363630997741926839647089480475071411302280397921434912432137768455529619926941685029853481 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.9149013118524647, -0.25297434749953596, -0.9392849770950524], [0.7005652951451224, 0.6837009746527832, 0.7090906883279302], [-1.2201025822487956, -0.287525606534458, -0.0554189584623417], [0.8303932435174922, -0.6139237103066193, 2.349552395175824], [-0.3729720752177314, 0.008472185362689132, -1.6031295044517644], [-0.798364477470586, 0.6515291068891768, -0.6348816071797166], [1.3902114956644516, 0.4183019290111411, -0.7601086185393912], [-0.7725758135549414, 0.08874127729990476, 0.013142505025905747], [-0.6904657830786123, -0.5939068156312174, 0.3768115376409552], [1.6742033570795454, -3.0020268406783543, -3.215061932688422], [-0.734710232032929, 2.807061592713434, 1.123344139681152], [-1.077594954493654, 0.27625135946630863, 1.9447696756187631], [-0.7529231777947765, 1.2648066912628164, -4.183968965140422], [-0.19758184117270555, -0.3284136697698057, 0.2538485688961047], [0.9239861026551006, -0.9427064090488853, 3.6130885166509685], [1.6458431986789543, -4.311997301014895, 0.21454069552638017], [-2.4960538617515997, 4.536671332649914, -0.35508652883803143], [0.5686688765040857, -0.09903159165534862, 0.7314275653801389], [-0.3015070778976363, -0.9051660587011915, -0.22409121737064036], [-0.39685531809343416, 0.6133729855181063, -1.9374064418321875], [0.9040472634615351, 0.5824326598012534, 1.910538010417805], [-0.6432161980735908, 2.92884115362533, -0.9275332906630032], [0.7429624310293089, -2.95124741332806, 0.09780785515677877], [-0.07632221649815356, 0.167954148475403, 0.522876327160012], [1.076276684133749, 1.609876967214963, -0.35536709493107704], [-0.9565352385809166, -1.8229640962129214, 0.44555369956965407], [-0.2862593731624438, 0.18264115466606998, -0.2718087016251151], [1.1069785069894347, -0.39352321630214754, -0.4808521230223776], [0.33469843698234036, 0.01359505336393108, -0.13350913162409175], [-1.8687696548039678, 0.4339971518421961, 0.45071837061783515], [-3.033830113111066, 2.4481754964762286, -0.9593278902643999], [2.1084390117829086, -2.0048073503979964, 1.3660576604517156], [1.1595618832532832, -0.19972576507381448, -0.7736946087945978], [1.002934886117052, 1.1983034207381273, -2.2585743946797385], [-0.6752970011083878, -1.275005940889451, -0.09675627435981496], [-0.2842555154870749, -0.03704331038502168, 2.348797858851405], [-1.4076829143488525, 0.942294449561415, -3.2920289741948574], [1.1446446133911985, -0.2699110861333569, 3.1724870037622743], [0.2789134850384987, -0.8459566393125566, -0.2119119603547535], [0.09860705656247128, -0.3672219880557767, 0.9534390378014025], [-0.06637838175375056, 0.05660756999408512, -0.5023043712804395], [-0.1553455863094154, 0.07193853390990317, -0.4422927149951519], [0.38870632578970465, 0.05469737889691993, -0.24116195124828063], [-0.28259380100708914, -0.02733017295360209, 0.47613410278692764], [-0.04918059089734317, 0.05929181128612884, -0.22004360699585265], [2.9056023021163444, -2.310329515552988, -0.17456544778695363], [-2.4464496030445106, 1.7704674482622247, 0.3858017945822557], [-0.3761276848917544, 0.14134330015108074, -0.15813303429410958], [-4.012984095761934, 0.8428430928704123, -2.064389701533183], [2.6376638514656214, -2.03762968051024, 0.8812854176748833], [1.4900531297646369, 0.9832735775255719, 1.0706653622728368], [-0.6097780969379701, 1.8228860407310852, 2.094258932582613], [0.38103694105770386, -0.8340054777602587, -2.298382690416348], [0.24077774482101877, -1.0063780001491727, -0.23547691032118964], [0.3606505837682758, 0.21483773999892458, 0.14221882247234668], [0.8649024393205357, -0.43176519870323826, -0.1721171075066824], [-1.2897887818661504, 0.07101531101640379, -0.2844836109506637], [-0.8442914557000449, -0.059934901728148374, 1.3199268706863505], [0.5813268738085697, 0.13720896146314132, -1.3919026977709088], [0.11434000620974723, -0.1118595764536099, 0.44415303731225486], [-0.9575542962604486, -3.5841689606305493, 0.6335676732354691], [1.045835046217518, 1.7284215620463024, -1.0800840570811066], [-0.011305122347631362, 1.096063748779299, 0.3852697163810703], [1.2032989715756626, 2.1764817098660396, 2.5468332891018934], [-0.9029631595471395, -1.2387274874981136, -0.24294985542390196], [-0.37222881357402177, -0.7974494937668362, -2.0248502635673438], [1.4681238757842408, 0.28819775096138334, 0.26695711978741155], [1.2274961709449743, -0.5411283006627777, -0.7715220645501488], [-2.341707819251257, 0.4576392900073372, 0.9397186186608107], [-1.7478140128670125, -2.2678760062652534, -1.0760641997665272], [0.6109099014245992, 2.2461245453268184, 0.26193555045593075], [1.2675993429462995, -0.14037411125161098, 1.175619630433312], [-0.01411355858410825, -0.10231512559127028, 0.35994548258235287], [0.1971321548690142, -0.707221693179512, -1.2729071157111809], [0.01743785482721118, 0.5244808009533176, 0.32937331855482876], [-2.819615516042136, -0.1765007900949328, 0.6256363689977502], [2.4655862053414235, 0.1544414436448094, -0.09472683183206623], [0.30391031945506863, -0.06751322173133997, -0.43784355253047197], [0.1382258509348445, -2.1724575161358026, 1.7761654984362885], [1.17460057275378, 0.7569994085129044, -0.892542752721968], [-1.1934162802920316, 1.4016075960125791, -1.069312400587671], [2.028371433081301, -0.7831740134220738, 1.7502250599726286], [0.025709914607302868, 1.3207464532456337, 0.24688601991628983], [-2.3269249782745574, 0.023699465580134357, -2.122844584597398], [0.0443476556469672, -1.7735246213008207, -0.27580947871080097], [0.16800965459582004, 1.2377344483125272, -0.006580684217008116], [-0.7300399123697124, 0.4843906381989651, 0.17551208732500392], [-0.8735969527139892, 0.24775156848154334, -0.19383084162889647], [0.9445277036250701, -0.6621142975093364, 0.16341001850782202], [0.6594213833859774, 0.3667250348214177, 0.36679875388759664], [0.6259529273407538, 2.1023116564587445, -0.39934138518992635], [-0.5903726368702874, -2.0634183444258847, 1.590081229738098], [-0.2587387448331607, -0.16702658916624602, -0.8330601391469056], [-1.35959206470626, 0.9001705078636563, -0.4375963768379898], [0.19444401080287868, 0.02490997601094858, 0.3863308372924808], [1.1250179961249789, -1.0244521806099776, -0.14445251017756755], [0.2612707779356233, -0.6338538766688696, 0.9201657204607702], [0.01599140002046788, 0.98291799144165, -1.2864410689784966], [-0.29533635841689604, -0.19438460190836981, 0.2596827825218165], [1.1296709701255652, -0.26850565381873437, -1.2499414583886226], [-0.39023231045960804, -0.23426835127742132, 0.5919467557539899], [-1.008888784814913, 0.4636929262653227, 0.6464858554794081], [0.9997693026870166, 2.517432390943483, 0.19773361572072096], [-0.2887666886956582, -2.0792939621482946, -0.4662730935815844], [-0.7272125693609685, -0.4675479997849138, 0.20336878786774973], [-0.12156057192118824, -0.3435065644660224, 0.6067772973029228], [0.06000688622806424, 0.12762504921831772, -0.27796727914201413], [0.16901570302837923, 0.23465169042155165, -0.29289929281733457], [-0.7613184785078567, 3.0499138787850404, -1.0065254382815305], [-0.3282744708271973, -0.7371603068794633, 0.9390681563121733], [0.9205169701290343, -1.9944433169763733, 0.14124529715721934], [-0.1837998449297761, -0.8584281707437647, -0.1460222926456125], [-0.2510802011403039, 0.18053582486431355, 0.05566396594699512], [0.28744538284479276, 0.24202403068100806, 0.27334986374982], [0.29146827565033223, 0.2626749093255486, 1.1379491876158907], [-0.467348524664665, -0.5709931952965501, -0.4431036247231198], [0.08498594134043812, 0.7630140170299716, -0.595199067497177], [-1.9263052177487756, 2.9506012873950804, -2.3864249375122504], [1.6978541680760015, -2.90365525148609, 0.6472447282194851], [-0.3422464020759289, -0.16927155155217663, 1.2823648382603687], [-0.4415078237611294, -0.09630398620672907, 1.4230034708670922], [-0.539775338977612, -0.5668736004218465, -0.7109380013980604], [1.2839866577163048, 0.7894704889568839, -0.35449851087486317], [-0.20936821893001548, 1.547562674215499, -4.030121610440701], [-1.3245841811025945, -2.9788486989885743, 2.0722039225481472], [1.3601384530791154, 1.1933945982137435, 1.888860268545549], [4.8703585175009065, -0.13115619248828733, -0.6733716325564211], [-1.890044110020069, 0.577094532126769, 1.5322160992033138], [-2.8025777389234934, -0.3422771906270977, -0.886983467848947], [0.017588415178842454, 0.002176941369925743, -0.414405659542803], [0.5330105305517828, -0.13586380532615916, 0.2725987965579267], [-0.7288517344795348, -0.03422403310940083, 0.28336178022004704], [1.688621939141008, 4.028339343605435, -1.223237810769228], [0.622032807586299, -0.9172646583858473, 1.4309694664300718], [-2.357800257756547, -3.0706809733692038, -0.07004221934284223], [1.6312381507442155, -0.8243482800908218, 1.1055084620815143], [-0.3268768440607584, -1.0361128023132176, -0.3001376378329717], [-1.0445861585081342, 1.7253600525920492, -0.5491116418883876], [0.1267738108247342, 1.3184611621940876, -0.7679185031386977], [0.06463817815036262, -0.5549527937791515, 1.0287018679544087], [-0.22763233439662245, -1.257035834404428, -0.3143658512470664], [2.3616553312761375, -0.7782304995724294, 1.72578935774215], [-0.5852903577196004, 0.5709454947243167, 1.2525389713675146], [-1.1552254675957003, 0.15979951883131863, -2.0694242801116367], [0.3076990458150987, 0.12188710402020422, -0.4962290529441661], [-0.12379599419267215, 0.2551599009909577, -0.36849299148501424], [-0.1267304466681584, -0.3045894021470461, 0.5188261149358296], [2.619767464046778, -1.4549238265225588, 4.756874519741966], [-0.4644084348488239, -0.05897915571721713, -3.73381866497373], [-2.246801026169401, 1.5985675951799871, -0.7886378971506279], [1.4342261145889164, 0.06608393913060069, -0.6661818553961489], [-1.0606005415315873, -0.04588274678975148, 0.5162025834629922], [-0.4213647393900918, 0.04919446742744743, 0.24994536116271446], [0.8391397938988365, 0.5593672649185708, 1.5176804339190963], [-1.2869614388574064, -0.12286930216664671, -0.8573484032450266], [0.29970096077625313, -0.43665971105595186, -0.5192554200859304], [-1.2208744642358456, 0.33368631756786055, -0.05284963218522392], [0.15389071885629638, 0.22644415650644478, 0.08044007680659412], [0.8984662965102261, -0.5152052078617482, 0.007378194420594158], [0.520517317042287, 2.68551186183139, -1.1518430633827859], [-0.32081930502868106, 0.6052335333288235, -0.025906180779965066], [-0.6243961541196815, -2.8935514030039218, 1.438792360276351], [-0.40058723740834984, 0.12551928577499555, 0.7819121164657172], [-0.3432763007946048, 0.003819423846470071, -0.2574872552743823], [0.7932258249163506, -0.21689883836097365, -0.5666871345485704], [-0.1675551982349054, 1.3038908055846095, 1.4224614189098945], [-0.18777763901247674, 0.1798918671391625, -0.04932282533091188], [0.9084010247817482, -1.4936913825013487, -1.1931604317682343], [-0.5095461854286026, -0.02983445299585612, -0.46298175409747916], [0.22177600505105696, 0.10210307486561448, 0.14704828859019659], [0.218620395377034, -0.10978633612771958, 0.4164845372090482], [2.4598708095047295, 0.18217455634131408, 0.027534634951857116], [-0.4487539743249501, 0.6196954795468619, -0.15869633468802957], [-1.8463894135951833, -0.46228792759226595, 0.15698691963581046], [1.207067316782102, -1.900113267176976, -0.6479428911403559], [-0.7882432833257879, 0.16501752779208795, 0.051195289611856105], [-0.06938958878637602, 1.7938840928131716, 0.33487232725020943], [1.0722091262469362, -0.1457096370767008, 0.4986140815558366], [-0.44819457670512197, 0.21287160913977654, 0.030636993441604962], [-0.35516935437709124, 0.15524931788181706, -0.6374964658212391], [2.5580689420706904, -0.7292506847200323, -0.8233639137365506], [-1.3247142735723219, -0.48116000853406604, 0.2769959220347156], [-1.1578012984963044, 1.2408740132486171, 0.40351822075131], [-0.4759389640823364, 0.6283596380307122, -3.5488098273586197], [-0.4799718306438884, -0.4607311543711937, 3.0796486809490853], [0.6683674088875706, -0.16300933370106138, 0.43807338256032385], [0.09315314658992944, 0.6747419399042173, -0.30580229760647204], [-0.00294324672643982, -0.5799825849547192, 0.6466376300274235], [-0.058944464391956476, 0.042398523537196905, -0.4194866377687927], [-0.2709258073972313, -0.9834513705675326, 1.5466650361743792], [0.45220576118838607, 0.8782369174676027, -1.6660985962155235], [-0.07611970588694444, 0.2419117175154767, 0.4877730424118797]] | null | [] | null | null | null | -26.60258 | null | 5.622085 | 1.792584 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 12565919035932495400118924869698142445671196150647983554871943899268671020745409421395835120551127496045951749255331406101526732407943324969555094457186351 | PO_1256591903593249540011892 | null | null | null | [
"water_90k_train_48340"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 11423317099382403406594350251157658997457267028871504615971234631031347583380323210068105889480545563554813514573354214509111969083694950093319598568688044 | CO_1142331709938240340659435 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C10H8 | C5H4 | A5B4 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5555555555555556,
0.4444444444444444
]
| 2 | 18 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.4668285799999996,
3.29562489,
5.0777316
],
[
2.2436173,
3.99058856,
4.80454616
],
[
2.29538171,
5.37146231,
4.3437717
],
[
3.4842176699999996,
5.9821708099999995,
4.0837879699999995
],
[
4.73599749,
5.38350761,
4.3450666
],
[
5.94415062,
6.07301019,
4.32084523
],
[
7.12054505,
5.50727385,
4.85381935
],
[
7.17029863,
4.11174614,
5.111558329999999
],
[
5.91374517,
3.3874857499999997,
5.27237092
],
[
4.67144113,
3.95152794,
4.80996361
],
[
3.48384649,
2.26574734,
5.4383503
],
[
1.33368362,
3.5451825699999997,
5.09236257
],
[
1.25893846,
5.8872677499999995,
4.36977413
],
[
3.5358190699999996,
7.09601035,
3.6867536199999997
],
[
6.08282758,
7.16718498,
4.17725939
],
[
8.14337596,
5.9724956,
4.54373475
],
[
8.14440439,
3.49696355,
5.28127135
],
[
5.89615152,
2.35068471,
5.56127388
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8085174885603701412186882925312240003671525079687707429577347364879690761751148983150824619107654326170737186835884692803779425424280147552084698184956003 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.2941930872981184, 1.1650514112864756, -1.1875612453448579], [3.134926889441348, 0.7049148033955869, 0.18026867106639402], [-2.563201104181519, -1.3081803561454814, 0.908412303219962], [0.5070142623106503, 3.123796971490669, -1.1084018289049855], [-1.3332601712580636, -2.0519248732899347, 0.46819554848069334], [1.850456358507961, 0.8849274763491889, 1.4550792732123994], [1.7883968160084855, -0.8588016689476212, -2.630510607978484], [-1.1507615166310214, -2.025925064959506, 1.275790594921537], [1.4187695408863286, 1.6605577584330276, -1.691457530641113], [2.4618218515454116, 1.667147709852163, 1.0136725272456995], [-0.09731318261101658, 0.05218691528009775, 0.084381777940827], [-1.30420038548567, -0.5098442414481545, 0.15243687624129895], [1.8293565140551902, -0.45546264234718037, -0.5197581683630724], [-0.34095148651895096, -2.0719447257043635, 0.8633836351695452], [-0.847522752095356, -0.5536209187281986, -0.4971983346732857], [-1.7343772142388811, -0.2772449561610059, 1.084912002071072], [-1.5369886693795283, 1.3719498860389965, -0.1051822246007462], [0.2112834424267102, -0.5139302113265443, 0.25355913077198605]] | null | [] | null | null | null | -10,489.560697 | null | 3.353167 | 2.273537 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 12694157069751396236352743026201560357909705026109303684395355581433043455846179122414750358622832791534525936945788437960567663073389988705681730771983893 | PO_1269415706975139623635274 | null | null | null | [
"naphthalene_10k_test_5719"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 12091628383882252313865761301570645190910219093647967262215398871200310551684252423279606709014089584203473323457892105026873516121639840158357068746309683 | CO_1209162838388225231386576 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.6341404200000005,
4.076483710000001,
4.3427875600000005
],
[
5.150372560000001,
4.148538230000001,
4.257849660000001
],
[
4.517824480000001,
4.320207030000001,
3.0491043100000006
],
[
3.1759310200000006,
4.441208360000001,
2.9464374200000005
],
[
2.3584925700000006,
4.449331170000001,
4.078573070000001
],
[
2.9331564300000004,
4.09437325,
5.32281107
],
[
4.36895897,
3.986136110000001,
5.433911930000001
],
[
7.183958110000001,
5.0504413800000005,
4.186980890000001
],
[
6.98715442,
3.7980526100000005,
5.3934274
],
[
7.19286428,
3.2923317600000006,
3.7003930600000006
],
[
5.14874129,
4.41793714,
2.1968668800000004
],
[
2.7148836700000007,
4.37814654,
1.9669740200000008
],
[
1.3269829200000007,
4.521680000000001,
3.8911070100000007
],
[
2.1983683800000007,
3.899312170000001,
6.2253147900000005
],
[
4.724573500000001,
3.6236079400000007,
6.430480220000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1987473883669170812937705244063530887754862070288942835581820221718775593635158123518025432088346306570735912462203690363719167295498186254725206515482617 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.7319579637197284, -0.691792498146963, 0.9783654201435508], [0.32403480827426867, -0.41599472476567606, 1.9929944708284708], [1.1128897174588765, 0.27046461465262783, -0.05540413847196398], [-1.6394189033022626, -0.029148022616418114, -0.19992499861334365], [1.6600224563620336, -1.1129851584107895, 0.5415611866910454], [-0.4878314791158642, 0.31376200315382896, 0.882258182632424], [-1.9459651075140014, -0.5085751949973515, 0.04907579709945024], [-0.6825471500978108, -0.5418123274413877, -0.23744875665058418], [-0.6136023878161451, 0.21165359094417383, -0.9181280873520198], [-1.1427715020071672, 1.0414262490257762, 0.4481820481134918], [0.457793988297345, -0.12411361591569844, -0.9788806141806894], [-0.17074809467828045, 0.516820197242041, -0.28869235868266935], [-1.5785856703438408, 0.1095624052677023, 0.24428897840200942], [1.6785691851679128, 0.4517758816014507, -1.5651379276860948], [0.2962021755952123, 0.5089566004066768, -0.8931092022730689]] | null | [] | null | null | null | -7,381.879103 | null | 2.983181 | 1.555526 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 12723631957521461870672100433286419951863462438602286356723263648988288303137118447254172118502434685316719128652946013376601025898911157870850058317480015 | PO_1272363195752146187067210 | null | null | null | [
"toluene_10k_test_6307"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 179481223785647965695566042743899620196910384889770259198190395768464793133620926883930360403010604082744153137849246852839106494939754451749774068160451 | CO_1794812237856479656955660 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.616894290000001,
4.0966983500000005,
4.599349800000001
],
[
5.1706873600000005,
4.101693020000001,
4.195323220000001
],
[
4.33523129,
2.910982540000001,
4.271884290000001
],
[
3.006683990000001,
3.1510171200000006,
4.381112450000001
],
[
2.3564502700000007,
4.421386160000001,
4.27490558
],
[
3.1212240200000005,
5.470116890000001,
3.8285230200000004
],
[
4.555093810000001,
5.30823651,
3.8630976500000007
],
[
7.12425784,
3.0467532300000006,
4.45482077
],
[
7.10864409,
4.895480290000001,
3.9327477600000007
],
[
6.791950150000001,
4.501182170000001,
5.647955920000001
],
[
4.78162523,
1.9340247500000007,
4.320856910000001
],
[
2.404104350000001,
2.202844050000001,
4.318850540000001
],
[
1.3364495400000007,
4.390510870000001,
3.9891080900000007
],
[
2.5613464000000006,
6.36590421,
3.6491729600000005
],
[
5.0904485600000005,
6.3138659100000005,
3.8839298200000005
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2023986097872657818435638959232021060478590994082014448232939798193022644677127054210638602587006945327374380294912057360441192909759422848634890081653562 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.496779508058196, 0.12171367429221541, -0.9268063373219326], [-0.5422519395713892, -0.6705863749856831, 0.3853038180593763], [1.7598392690357771, 2.6800123501434134, 0.33507590623614847], [-2.3067679041372693, -1.6876938202394691, -0.588068864660297], [1.3454525044622991, -1.9578213427711777, -1.4774175377699652], [1.3585237523214002, -0.7885506818637916, 1.0678309293330337], [-0.9147138651164827, 2.1925942373079743, 0.6426606772093879], [-0.7333361703868588, 1.8930265573665765, 0.3346695518420152], [-0.0671354374848668, -1.223521859644443, 0.7301005691912626], [-0.3555413961839675, -0.750757250145852, -0.8263921336628562], [0.134732400636762, -0.49599538595557574, 0.08536888265825146], [-0.049167174805609254, 0.9607037121278599, 0.507722442306288], [-1.4338128694758476, 0.1656698526472285, 0.5496465809120229], [0.3348073833203159, 0.97731562617358, -0.4710319380315953], [-0.027408060672458445, -1.4161092944528515, -0.3486625463011393]] | null | [] | null | null | null | -7,381.42754 | null | 3.223628 | 1.760792 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 1856804855547985368534921572425066549307694308749376744126922866801138619693467135893111071104709006191313173747019640180578876357704608971745169440781769 | PO_1856804855547985368534921 | null | null | null | [
"toluene_10k_test_1384"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 2787993060555427597487392638219005391960758618597524162943280556039831942345833762590025921437052040687180584999788572311781359611274693667202898714080420 | CO_2787993060555427597487392 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
10.385357769470215,
4.9955,
3.14634
],
[
10.316947769470215,
4.10726,
3.62574
],
[
9.734797769470216,
5.69693,
3.47971
],
[
4.16626,
5.18617,
7.629287769470215
],
[
3.98916,
5.07994,
6.637667769470215
],
[
3.31256,
4.95005,
8.149457769470214
],
[
6.0816,
0.951444,
7.221647769470215
],
[
5.72209,
1.02234,
8.192407769470215
],
[
6.32265,
1.80647,
6.7301677694702144
],
[
4.03291,
11.764893769470214,
9.869227769470214
],
[
3.40646,
12.226268769470215,
9.248987769470215
],
[
4.51883,
10.933137769470214,
9.466607769470215
],
[
2.16011,
11.120307769470214,
7.485897769470215
],
[
2.20608,
11.402897769470215,
6.524227769470214
],
[
2.88544,
10.462447769470215,
7.774427769470215
],
[
11.192567769470214,
7.924477769470215,
1.3173
],
[
12.105256769470214,
7.563207769470215,
1.17569
],
[
10.482597769470214,
7.197927769470215,
1.0678
],
[
2.73856,
4.20014,
3.12121
],
[
3.25309,
3.30302,
3.26542
],
[
1.79636,
3.92493,
2.77359
],
[
8.984777769470215,
11.132117769470215,
4.37123
],
[
8.175357769470214,
11.061847769470216,
5.0027
],
[
8.783997769470215,
10.754307769470214,
3.46681
],
[
3.46237,
8.067997769470214,
6.2179677694702145
],
[
4.41515,
7.6787177694702144,
6.14009
],
[
2.72772,
7.6652977694702145,
5.63918
],
[
5.32062,
8.752487769470214,
4.07516
],
[
5.3446,
9.194637769470216,
5.03508
],
[
5.94051,
7.9383577694702145,
3.97355
],
[
8.288797769470214,
1.06828,
1.43646
],
[
7.815237769470214,
1.78382,
2.00507
],
[
7.646147769470215,
0.302145,
1.45908
],
[
12.401785969470215,
12.103607769470214,
11.128757769470216
],
[
11.607732769470214,
12.095472769470215,
10.469767769470215
],
[
12.035177769470215,
11.487825769470215,
11.834188769470215
],
[
2.51148,
11.047937769470215,
4.98595
],
[
1.96867,
11.520744769470214,
4.27842
],
[
2.15859,
10.087987769470214,
5.01919
],
[
0.165274,
6.757557769470215,
11.061177769470214
],
[
0.816857,
7.345067769470215,
10.593287769470216
],
[
12.377758969470214,
7.038567769470215,
12.012760769470216
],
[
6.808987769470215,
5.59811,
3.85613
],
[
6.10352,
5.25373,
4.48022
],
[
7.260897769470215,
6.458567769470215,
4.16669
],
[
11.655054769470215,
9.729527769470215,
7.326557769470215
],
[
11.676037769470215,
8.716177769470214,
7.236797769470215
],
[
0.185449,
10.072397769470214,
7.410277769470214
],
[
7.219717769470215,
11.149497769470216,
6.327697769470215
],
[
6.933817769470215,
11.942433769470215,
6.934257769470215
],
[
7.796967769470215,
10.445447769470215,
6.780857769470215
],
[
8.523507769470214,
4.27284,
10.655757769470215
],
[
8.971187769470214,
4.14953,
9.795857769470215
],
[
8.610677769470215,
3.45523,
11.198157769470214
],
[
8.328977769470214,
6.817797769470215,
8.524287769470215
],
[
7.770117769470215,
5.96694,
8.473977769470215
],
[
9.266407769470215,
6.634917769470215,
8.820637769470215
],
[
0.529425,
4.50921,
6.593627769470215
],
[
1.24329,
4.20734,
7.284167769470215
],
[
0.0822153,
3.60588,
6.2883
],
[
1.80512,
6.464257769470215,
4.4247
],
[
1.16842,
5.75894,
4.80895
],
[
2.3952,
5.99285,
3.75668
],
[
9.319287769470215,
5.84716,
0.602025
],
[
9.364857769470214,
5.17896,
12.286957769470215
],
[
9.267907769470215,
5.36051,
1.5301
],
[
10.432467769470215,
0.169263,
2.66922
],
[
10.128947769470216,
11.974644769470215,
3.35468
],
[
9.645927769470216,
0.51909,
2.14262
],
[
10.570007769470214,
11.628580769470215,
9.171397769470214
],
[
10.735187769470215,
10.935647769470215,
8.466947769470215
],
[
9.971747769470214,
0.00000816729,
8.846747769470214
],
[
4.21257,
2.02859,
2.94571
],
[
4.31426,
1.29582,
3.62408
],
[
4.36582,
1.72765,
1.97984
],
[
1.44158,
6.921697769470215,
1.11872
],
[
2.14222,
7.604377769470215,
1.3673
],
[
1.87843,
6.07133,
0.736673
],
[
10.256867769470215,
2.51432,
4.39869
],
[
9.902857769470215,
1.86671,
3.70974
],
[
11.100887769470216,
2.22213,
4.85195
],
[
9.151567769470216,
8.715767769470215,
6.959927769470215
],
[
8.754277769470214,
8.099207769470215,
7.6586577694702145
],
[
10.111717769470214,
8.953557769470216,
7.2035377694702145
],
[
8.328187769470215,
10.417487769470215,
1.62467
],
[
8.050947769470215,
9.442787769470215,
1.48224
],
[
7.521027769470215,
11.014357769470214,
1.46798
],
[
6.944297769470215,
2.9273,
2.74169
],
[
6.07266,
2.53862,
3.08336
],
[
7.051497769470215,
3.90743,
2.97514
],
[
5.68534,
1.59411,
9.891097769470214
],
[
6.402827769470215,
1.57569,
10.649487769470214
],
[
5.07953,
0.812821,
10.068817769470215
],
[
3.31305,
8.666997769470214,
1.95911
],
[
3.95674,
8.859687769470215,
2.74916
],
[
2.95005,
9.533897769470215,
1.54017
],
[
1.29864,
0.837595,
8.871027769470215
],
[
1.58196,
0.000274536,
8.327147769470216
],
[
0.814107,
0.592918,
9.728807769470215
],
[
10.883947769470215,
6.04368,
9.072777769470214
],
[
11.465332769470216,
6.04436,
9.863507769470214
],
[
11.419097769470214,
6.416397769470215,
8.313047769470215
],
[
3.74376,
5.08419,
0.540714
],
[
3.41773,
4.24019,
0.0639267
],
[
3.75776,
4.93867,
1.52276
],
[
6.15121,
8.212927769470216,
10.046637769470214
],
[
7.079377769470215,
7.911417769470215,
9.945267769470215
],
[
5.89454,
8.249967769470214,
10.991787769470214
],
[
3.48429,
2.72403,
11.332457769470215
],
[
2.65773,
3.11868,
11.008377769470215
],
[
4.16731,
2.72091,
10.594477769470215
],
[
7.936847769470215,
11.165497769470214,
10.923567769470214
],
[
8.929567769470214,
11.138927769470214,
10.717567769470215
],
[
7.385667769470214,
10.315357769470214,
10.820587769470215
],
[
0.357533,
4.08212,
2.11479
],
[
12.391629569470215,
3.22045,
1.6919
],
[
12.086030769470215,
4.71533,
2.36875
],
[
6.672547769470214,
4.79866,
8.586457769470215
],
[
5.65025,
4.93653,
8.460747769470215
],
[
6.935987769470215,
4.36727,
9.447427769470215
],
[
6.03619,
7.124517769470215,
6.369597769470215
],
[
5.4359,
6.505337769470215,
6.880437769470215
],
[
6.762327769470215,
7.447267769470215,
6.979357769470215
],
[
10.473837769470215,
3.47255,
8.346197769470216
],
[
11.015777769470215,
3.02022,
7.617087769470215
],
[
10.882647769470214,
4.43222,
8.470197769470214
],
[
4.4076,
4.78555,
5.05218
],
[
4.96311,
3.96073,
5.41258
],
[
3.85892,
4.67611,
4.19458
],
[
2.2678,
8.186667769470215,
10.486987769470215
],
[
3.00134,
7.583657769470215,
10.830447769470215
],
[
2.75887,
8.942737769470215,
10.005977769470215
],
[
6.635387769470215,
3.4862,
6.15102
],
[
7.456487769470215,
3.58361,
5.58431
],
[
6.7587177694702145,
3.97711,
7.008357769470215
],
[
8.845947769470214,
1.07879,
8.466237769470215
],
[
9.443147769470215,
1.91112,
8.546867769470214
],
[
7.8620177694702145,
1.27785,
8.554057769470216
],
[
1.62794,
3.63399,
8.831587769470215
],
[
1.58144,
2.62548,
8.751397769470215
],
[
1.34581,
4.00448,
9.782597769470215
],
[
4.87839,
12.419003169470216,
4.77233
],
[
4.17845,
11.687868769470215,
4.87306
],
[
5.51505,
12.379430669470215,
5.60554
],
[
2.06399,
11.084607769470214,
0.389268
],
[
1.26131,
11.200207769470214,
0.981895
],
[
1.86545,
11.163557769470215,
11.853727769470215
],
[
6.1706,
12.089197769470214,
2.03237
],
[
5.56499,
12.414527969470214,
1.34804
],
[
5.63603,
12.227843769470216,
2.89115
],
[
4.11746,
9.153427769470214,
8.468257769470215
],
[
3.96222,
8.656207769470214,
7.598437769470215
],
[
4.85302,
8.751787769470216,
9.005977769470215
],
[
12.423369369470215,
1.88183,
6.325477769470215
],
[
11.898102769470215,
1.06555,
5.99339
],
[
0.522259,
1.62252,
7.177397769470215
],
[
11.809129769470214,
1.86377,
0.94071
],
[
12.314591769470216,
1.21675,
0.36109
],
[
11.328017769470215,
1.33432,
1.69812
],
[
8.035347769470214,
1.49739,
11.289307769470215
],
[
8.331877769470214,
0.51818,
11.010927769470214
],
[
8.031487769470214,
1.56228,
12.319823769470215
],
[
4.11463,
0.609397,
0.476548
],
[
3.43389,
12.298152769470216,
0.207414
],
[
3.99157,
1.45337,
12.383000969470215
],
[
0.905706,
4.32049,
11.459957769470215
],
[
0.457634,
5.2197,
11.245387769470215
],
[
0.332161,
3.83691,
12.145068769470214
],
[
7.582487769470215,
7.832177769470215,
0.974726
],
[
6.6451677694702145,
7.565707769470215,
0.637938
],
[
8.299257769470215,
7.153617769470215,
0.685344
],
[
5.09354,
7.354927769470215,
0.0342544
],
[
4.66978,
6.432157769470215,
12.315117769470215
],
[
4.43272,
7.780547769470215,
0.720886
],
[
11.605190769470214,
7.0745277694702144,
6.498407769470215
],
[
12.085719769470215,
6.18697,
6.594427769470215
],
[
11.223267769470215,
7.2057677694702145,
5.56644
],
[
10.859157769470215,
12.160774769470216,
5.81712
],
[
9.889657769470215,
12.091108769470214,
5.48445
],
[
11.119987769470216,
11.329347769470214,
6.33942
],
[
10.974697769470215,
10.584787769470214,
0.294008
],
[
11.352227769470215,
9.697267769470216,
0.668794
],
[
10.043477769470215,
10.729937769470215,
0.814814
],
[
0.474357,
11.009467769470215,
3.05841
],
[
0.244398,
10.061087769470214,
3.38115
],
[
12.053278769470214,
11.551138769470215,
2.99005
],
[
9.107177769470216,
7.634287769470215,
4.47178
],
[
9.089907769470216,
7.992917769470215,
5.46848
],
[
9.527507769470215,
8.406377769470215,
3.91618
],
[
0.0469203,
8.512107769470216,
3.82744
],
[
0.700037,
7.750127769470215,
3.97519
],
[
11.928912769470214,
8.331997769470215,
3.00281
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12122712599131665984394689453637202519898545060483156092251153956772623101968257112759265035875150567220778632371676305506770333601140019028541961019157705 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.3553115888106599, 0.7991927328611844, -1.0293566667187037], [-0.29387715454811947, -0.7611797132068141, 0.7104566592600687], [-0.2839168414242177, 0.15971235687660124, 0.5400225146700942], [-1.1536383394650251, -0.06504883671313569, 1.9345530803294984], [0.21469507192379012, -0.019253815612137105, -1.1286172211207726], [0.8810295691510859, 0.22051020532060853, -0.3524855467266133], [-0.5540725014006622, -1.6849056309224595, 1.2843769351254872], [0.726874328939677, 1.001499532534392, -1.4952524921380783], [-0.19143670654434505, 0.9803941975289369, 0.4037636618775292], [2.6457079025104377, -2.3791874597797444, 0.657305212545077], [-1.2333286500044232, 0.5000841264637571, -1.369839014905128], [-1.5097968302536109, 1.9216088795916135, 0.6542697215847691], [-0.871489454704404, -0.04104989826768867, 3.507696270509078], [0.7007127332774803, -0.11706197431801191, -2.0142520637002113], [0.052398211315269554, -0.07809494321897338, -0.47193645243038757], [-3.534920288007382, -0.9673112314900097, -0.28563059289209436], [2.576958368675121, -0.8544256590918157, -0.022400535634062024], [1.3324417662741344, 1.7323416818007573, 0.6034165751682963], [-0.20924506472534013, -2.732813483824302, -0.2622438696091849], [-0.44655107517089815, 1.6510035333114779, -0.4766544726658375], [0.9948041067590844, 1.3327756702797682, 0.2825218165071733], [-0.3040959180452132, 0.21714948318598193, 1.195979101945663], [0.23891698886235002, 0.10731457920289743, -0.271683379212611], [-0.7153784910314251, -0.6948021987361951, -1.6301453739985048], [0.5172173047268666, 0.5455210897239091, 0.7173515601556253], [-1.2409564051461113, -0.14968005925278355, -0.8444345574167451], [0.5672248500901107, -0.7415140681996762, -0.489546636415831], [0.45692378142383605, 1.0295864967485555, 2.653582833344608], [0.12596723751242384, -1.8571567336729613, -3.536156166469793], [-0.740083051032674, 1.0449070532667954, 0.41209434999731137], [0.38881516982270997, 1.9363223379177918, 0.6973303290645657], [0.6714462640044544, 0.426028554429822, -0.33055759367091464], [-0.9148492748645738, -1.7615040770980013, -0.1432899171397696], [-1.185263818855776, 0.7610019201648531, -1.7737934790715908], [1.2285802748593702, 0.3928350271372892, -0.23884630528713144], [-0.02066696674663017, -0.9465094455805854, 1.6593858247775852], [-0.22740987627338843, -1.1740975485375005, -0.5089737785618017], [-0.37384152655707675, 0.6288756714939646, -0.7488946476488821], [0.6625175841654916, 0.4097062858946806, 0.2145723513606805], [-3.207451523209364, -2.4447540645223955, 0.7274727543004234], [2.0942459233356403, 2.0801005354606055, -0.5433962460516936], [0.6073280220914359, 0.43676378503173385, -0.35780762966316454], [1.621142975093363, 0.2561095760199683, -1.404361219955144], [-1.1745745542598347, 0.06891561855500222, 1.1071953277723139], [-0.14958422446675096, -0.3517670026521518, 0.18748709916341869], [1.8371701939071627, 0.8123407451349753, 0.3544130834864088], [0.1427756182427803, -0.43624775156848156, -0.3531420800571713], [-1.5158981670838299, -0.30331796507624287, -0.07392027586541847], [-0.5618043305181323, 0.6448163354512387, 0.4677734933991081], [0.555997869952629, -1.1562662073535201, -0.7762574304482293], [-0.011885855132494844, 0.13886200311181188, 0.36372813796046227], [-1.566022795669829, 2.6795883180431317, 1.6486531960250679], [1.7987191962713762, -0.32419216912714893, -3.2092944998638364], [-0.039248117561963045, -2.648509227025236, 1.5176153876842327], [-1.6656129176618741, 1.3966250544220165, -0.5001665183612511], [-0.2875806790133093, -0.44979471408277005, 0.17329010794205854], [1.8931316379682677, -0.8252719366258869, 0.6941734184658455], [-0.31437018766272395, -3.3195999049457687, -0.030422731143963794], [-1.0908123494179662, 1.1417435513162757, -0.6643952521452249], [1.134185178825109, 2.7257234442241547, 0.36437513117657366], [-1.3490502382426761, -0.32680876233493433, 0.9537816146383516], [0.4685323661391851, 0.6994291542428358, 0.058014303233404965], [0.6405536388598349, -0.21521110538704244, -0.720712282290252], [0.24524338566519746, -0.9657978224255134, 2.980340425974783], [-0.24392468166372655, -0.24278160249638778, -0.6270066763455464], [0.2970726592461922, 1.2917748602373234, -2.5126233059792233], [2.7723485853744845, 1.9264873472063944, -1.6013602468634704], [-1.218272614841296, -2.0804127573879514, 2.478929356319805], [-1.231802231692954, 0.33974775937402973, -0.923743263378276], [-1.9399389085762158, 3.60528296846732, 0.6602626480235485], [0.20739731801364408, -0.8834969896602505, -1.1770593204316295], [1.5914428642545788, -2.810144784245975, 0.6824087227868235], [0.1348447476466272, 1.4848277488972497, -1.038176936166227], [0.21002995595936258, -1.473735197645153, 0.9851512455053052], [-0.2757622117801333, -0.40111020913665435, 0.3878585565286472], [-0.8043010305058168, -1.6589912109527452, -0.875903925843823], [0.8835273445698536, 0.7928225382601954, 0.5641069672323087], [-0.415871368035066, 0.8985009878354867, 0.556891171578091], [-1.2345385099728887, 1.680829400204332, -0.2466444815641625], [0.1696470851481233, -0.741362293651661, -0.22406086246103732], [1.0920482278803774, -0.7203176684654119, 0.4852319028365362], [0.06889957381706917, 1.005211504337283, -0.7929656399768956], [-0.41151717307328717, -0.8345258476391685, 0.5970290349046768], [-0.06809516871258758, 0.3420018282328412, -0.171402032564747], [0.37761681002856834, -0.3923974827974391, 0.1245301493635009], [0.14643945583187196, -0.1459984423594958, -0.09730222909110463], [-0.3003267055556423, 0.13326889419666163, 0.21379179654231562], [0.5060466979929334, -0.5274035451065284, -0.19670198243578205], [-0.46264351367618767, 0.13616431893122963, 0.10944592749859934], [-0.17662220973334514, 0.6789439266764149, 0.2103144248265], [1.9523714122665057, 0.49603825065523244, 1.8207958883841302], [-0.8370713236301697, 0.5015108072151018, -1.897455044378878], [-1.153816132506986, -1.18769654803968, -0.05003833391441303], [0.725066043610465, 1.1097538130102877, 0.3611280231321757], [-0.8132253739291221, -0.32711751512975423, -1.0145131159227978], [0.3780313713654332, -0.6523139981231993, 0.4602758307271475], [0.6496427660781283, -0.33081821225193536, -1.4363162669358713], [-0.4871008979849543, 0.8410087890472548, 0.8579121372805123], [-0.2121955619387594, -0.46655496059932733, 0.46109541328643067], [-1.9927260963759705, -0.5202788141811199, -1.8988426973893042], [1.7320728240299872, 0.21329484330795662, 3.240087387448332], [0.3180821594656148, 0.7280234790889364, -1.4865709879915978], [-0.4092396875699247, -0.14802441575471845, -2.5275752671665686], [0.2846869888450044, 0.3025985537186499, 0.08988479010880934], [-0.04970876632443674, -0.32522033327956174, 2.315437813197621], [-1.9865944046361488, 1.386486514614588, -3.1503799567399176], [3.0192857749955335, -1.2504228005266143, -0.525048871404461], [-1.0877421671323977, -0.2477147089484539, 3.5413078282710018], [2.6370957810144784, -1.2482589291134805, 1.8916485838133745], [-3.712583237498547, 1.5949987250937967, -1.0926119619158632], [1.0530334962091055, -0.23657402348255807, -0.6965844655714616], [-0.8491005406643042, 0.941284064713198, 0.29105631616286187], [0.2065317694483906, -0.9613226414668881, -0.28363931082213234], [0.8970526250058541, -0.00976174865094109, -0.14664413465090986], [1.0373226622816831, -3.6038259328063718, -1.7531868318667576], [0.7106431251333447, 1.431021503417963, 0.7477498339152804], [-2.18518055967515, 1.7828262328863358, 0.8804268073746819], [-1.6857252134817429, 0.7980392462962673, -2.331131301462413], [1.3726793671608446, -0.3484149533488404, 0.37204538319170605], [0.18073573362612813, -0.7523897986688939, 1.852724916870912], [-0.1829767932379669, 0.5470778629449813, -0.760650670496589], [-0.8805308813504639, -1.2306660907906672, 0.5463450086988498], [1.1627057846050306, 0.45424821296310747, 0.5786946695044171], [1.5749211205991887, 2.405977835712291, -0.0963265355681485], [-0.2609767689540392, -0.4673918888212408, -0.0382516526080071], [-1.7099094036040816, -2.3571151040826486, 0.20452704448989006], [2.0212553749872075, -1.7248787104540575, 1.7543793461725927], [-1.8995365238945174, 2.3196744912950793, -1.7549907807803118], [0.10182684518822646, -0.7642845868176433, 0.14332417482346452], [1.3629961509974624, 0.9200312915753851, -0.6327957912484193], [-0.1730537732887203, -0.6313214099248412, 0.46846731990432133], [-0.8423834328107085, -0.1008953831049777, -0.11565480743712632], [-1.0405186006213216, -1.3845611460626213, -1.370190264573392], [0.9743839254275272, 0.010319194883723352, -0.8309743232156084], [0.09236955628060425, 1.1889454357490636, 2.1678739247857375], [1.560428819471547, 0.18933224402572016, -0.13806713812177696], [-0.7228197802998372, -0.28160856736968637, -0.08882583740522762], [-0.6500980897221745, 0.3550132434134183, 0.10393564412250894], [-0.2818752569326277, 2.318733489097384, 2.9139455658415336], [-0.15787761941187797, -0.8922912406138283, 0.4549723943779238], [0.7417829259704464, -1.5812566238749168, -2.9470757814654656], [2.0089399545196724, -0.12212387231510825, 2.072745974505345], [-0.5548010192311361, -0.051174041175133946, -0.2085512382201269], [-1.5189466672911107, 0.4331901448883199, -2.3217819893046645], [1.9190937585102157, -0.40669941527771275, 0.8782542631302329], [-1.0035940212970045, 0.12957556898109843, 0.6042491669745522], [-0.7467524583140364, 0.1498665251260596, -1.2727770232414533], [1.2846197744023118, -1.0355534046933894, 3.5705135877248217], [-2.59342807534262, 1.2304709520860762, -3.998864726380845], [0.916510122061428, -0.6132385566327212, 0.4386674715054127], [-1.5871584855848873, 2.21949895318926, 0.19869803456296736], [-0.38466825552936357, -0.5100145183196216, -0.8694600121766551], [1.946994256851103, -1.1542888018136626, 1.1947172049893062], [0.8536711227673964, -0.7523724530062635, 1.9248655277504583], [-0.022867871149479715, -0.006699371913556155, 0.15616473522713278], [-1.118500363391632, 0.4959038217698474, -1.8250412393129034], [-1.1131232079762294, -0.4580642587417803, 2.186897780275553], [0.4376397409945656, -0.5610844855189736, -0.8690740711831303], [0.7515398612000076, 0.9507547965093589, -1.449060992553507], [0.9517825270202059, -3.165258198861084, 0.12035504836838025], [-1.331448727088548, 3.4329451374036664, 0.8337322835738309], [0.23985582285221668, -0.17598172114072017, -0.902386416264681], [-1.0846806576781443, -2.940016096774921, 0.40481437539136145], [1.7032703512323226, 2.0536614091963235, 0.7752383727686973], [-0.5512364855606031, 0.9469994605498921, -1.0060874603001146], [-0.4590095973551334, -0.346628783739482, -0.31145654998239414], [0.647214373309882, 0.061792188554291055, 0.05767953194463958], [0.27558832151226426, -0.2706807999125779, 0.13798648079054593], [-0.23739620789123575, -0.041517884245455, -0.46675443571957614], [0.7014932880958452, 0.1476922463153476, 0.3193978279761254], [-0.5683523181610822, 0.16900746383862983, 0.2890299091260735], [-2.931672833049732, 0.15742446397566057, 1.643965530699221], [0.9492327146135473, 0.20217410535408567, -0.06482377674050714], [1.9215308241097773, -0.08466461294021123, -1.2519622280850562], [-0.11676536348703326, 0.45041482152180434, 0.5887117896734332], [0.40014448936971064, -0.6362735966058007, -0.36240292933550505], [0.034262323659657284, -0.05882911573546477, -0.15658406662122104], [0.13714608343610638, 0.5953768605391379, 0.4493567361013541], [0.7185050467205423, -0.25569891745719525, -0.04774653823938055], [0.0046016742033570795, -0.2420912451237006, -0.05213325631859125], [-4.290540716341175, -1.1833688052134124, 4.03764095519095], [-0.3607503213284002, 1.1619989488528446, -0.9213322162726599], [4.321194838624628, -0.2852745731666068, -2.8824848702457704], [-0.9312192439719486, 0.07186568212685576, -0.015846173460095436], [0.4972567834550132, 0.24654387672090655, -0.05021829516420272], [0.48672362982274464, 0.10022844237684145, -0.11134744576444937], [1.3608713073252467, 3.5091793246639713, 2.190423286205168], [-0.3216969955577758, -1.5408845941028215, -2.9155110118939205], [-1.1113235954783327, -2.0874767784941537, 0.6819837540523804], [-0.44389718878845746, 0.37549933826297066, 0.10255536301870036], [0.650072071228229, -0.45526727064263944, 0.24153661756109576], [-0.33096651766742463, -0.1435279863593709, -0.4613339161475977]] | null | [] | null | null | null | -25.565938 | null | 6.009297 | 1.864123 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 1950049784644604668383676603992021203001007336687579116778221993224464439248294447244704582778733435331681167342911525796527022829435866754879756983564043 | PO_1950049784644604668383676 | null | null | null | [
"water_90k_train_23253"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:31 | 9236202331201296824621160526142374038508471104239060203654428751850734243128569611427028854270839616853336342457660435077803692653882364733264758101880627 | CO_9236202331201296824621160 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H12N2O2 | C3H6NO | A6B3CD | [
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
]
| 4 | 22 | [
[
32.92599868774414,
0,
0
],
[
0,
32.92599868774414,
0
],
[
0,
0,
32.92599868774414
]
]
| [
[
26.085126876831055,
0.5919219255447388,
14.85307788848877
],
[
25.710189819335938,
32.52849578857422,
14.38830280303955
],
[
24.68143653869629,
32.803428649902344,
14.155479431152344
],
[
26.430044174194336,
32.59900665283203,
13.572846412658691
],
[
25.826032638549805,
31.366844177246094,
15.364903450012207
],
[
24.901344299316406,
30.557235717773438,
15.359515190124512
],
[
26.94483184814453,
31.373159408569336,
16.093338012695312
],
[
27.53742027282715,
32.18836975097656,
16.02657699584961
],
[
27.336454391479492,
30.297645568847656,
16.981990814208984
],
[
27.32844352722168,
29.314544677734375,
16.511207580566406
],
[
28.850229263305664,
30.414371490478516,
17.135910034179688
],
[
29.302236557006836,
30.3406982421875,
16.14678955078125
],
[
29.145753860473633,
31.311962127685547,
17.679157257080078
],
[
29.29831314086914,
29.625635147094727,
17.74026870727539
],
[
26.59919548034668,
30.102624893188477,
18.299251556396484
],
[
26.783864974975586,
29.0255184173584,
18.861669540405273
],
[
25.85811996459961,
31.04259490966797,
18.890586853027344
],
[
26.106603622436523,
31.97453498840332,
18.590768814086914
],
[
25.058807373046875,
30.837953567504883,
20.081758499145508
],
[
24.023704528808594,
30.992950439453125,
19.777381896972656
],
[
25.28734016418457,
31.5091609954834,
20.90963363647461
],
[
25.297996520996094,
29.8599796295166,
20.499475479125977
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6038723640848139123007063916338796270782793349724520491072240167452703831519449825342205040864824806708882176078919836849197995301203577535994376307900853 | 1 | GROMACS | AMBER-03 | null | [[-0.9095885157585144, -1.1308046579360962, 2.5644781589508057], [1.8641765117645264, 7.96928596496582, 1.3536688089370728], [-0.10371358692646027, -1.9897953271865845, -1.0755689144134521], [-1.032542109489441, -4.644516944885254, -1.260214924812317], [0.24956014752388, 5.240688800811768, -6.063429832458496], [1.635335922241211, -3.478172540664673, 3.5143094062805176], [-5.44190788269043, -2.1515979766845703, 1.1023831367492676], [1.1682928800582886, 0.26626843214035034, -0.20571811497211456], [5.748566150665283, -2.6806766986846924, -0.486228883266449], [-3.623975992202759, 0.7775605916976929, -2.1350512504577637], [2.6232450008392334, 1.233478307723999, 2.677872896194458], [0.82844477891922, 1.129551887512207, 0.012054616585373878], [-0.7656921148300171, 1.2089271545410156, -1.4698419570922852], [-2.1437313556671143, -1.4464672803878784, -0.3330267369747162], [1.4663063287734985, -2.8533408641815186, 4.702822685241699], [-1.7610961198806763, -1.428966760635376, 0.36934566497802734], [4.429387092590332, 1.0102101564407349, -3.4655141830444336], [-2.4545507431030273, 1.9482228755950928, 0.19470037519931793], [0.14700764417648315, 0.5443297624588013, 1.4600328207015991], [-0.5166273713111877, -1.6767480373382568, 1.7725799083709717], [0.7892251014709473, 1.7920247316360474, -1.5140663385391235], [-2.452049732208252, -0.6613104343414307, -0.21901929378509521]] | null | [] | null | null | null | null | null | 8.295607 | 3.881727 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:58:52 | 1988139014260545832974229912910990409823001377434412376205242365039301904498587807100779119409388995581818921036274043726414402972983902367755773615588232 | PO_1988139014260545832974229 | null | null | null | [
"ala_40k_test_4649"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 10337507226945329613438841981309611212496982794813950999412174190048128017638211552322351604563724855109846873394757399165592282037664305837666140199194679 | CO_1033750722694532961343884 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.65907558,
4.04481523,
4.42713107
],
[
5.20087844,
4.13499019,
4.23983299
],
[
4.39774229,
4.3642300800000005,
5.49906255
],
[
2.97845268,
4.560172,
5.33751103
],
[
2.3775154900000004,
4.51884311,
4.05851488
],
[
3.1103935,
4.08515257,
2.94514748
],
[
4.52972465,
3.87584399,
3.02942524
],
[
7.12092287,
4.94900412,
4.87815253
],
[
6.79805889,
3.0860017300000004,
4.88904187
],
[
7.18844069,
3.8773558500000003,
3.53328042
],
[
5.04581406,
4.32370613,
6.39367901
],
[
2.348787,
4.76473305,
6.267155000000001
],
[
1.2624744200000002,
4.80183323,
4.1477877
],
[
2.57141821,
3.96089549,
1.9617434
],
[
5.16088397,
3.7989403,
2.0562306500000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10758881425819034723204500790073238028728523158261762769459169707297070061438624163543198923649992195864331994254581351168239157601795472736003700918349695 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.02627965470753767, 0.4520516163366699, 0.09741205180075747], [-2.607624328532943, 0.21567495319657426, 1.8123698663968637], [-0.00607796912694862, -0.386745240130677, -3.332596343962435], [1.698256055615112, 0.08382787858397253, 1.6239932430459374], [-1.0977381027482085, -0.07343342168694703, 1.2356532090772685], [-0.12622874232507714, 0.13778047107589173, -0.757626422984636], [0.12731996226209136, 1.2266791962632808, -0.8295863280547879], [-0.2249869375293803, -0.6860385472184315, 0.39226215171758516], [0.6888337406016721, -0.4082539713715319, 1.356395877654799], [0.6445200313565248, 0.0842461203045871, -1.856571600982492], [-0.9329212167218516, 0.3134074521579211, 0.05888191818264231], [0.7268794529741566, -0.1782827752984521, -1.2274716657218268], [1.5611940195634015, -0.66430551930148, -1.0262895164903374], [0.6598690403717254, 0.14284353944867031, 0.8909397624309806], [-1.13757466046783, -0.25945175236004975, 1.5622337978896763]] | null | [] | null | null | null | -7,381.5138 | null | 3.354968 | 1.674098 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 2348953664253423264846787662591793842668980803479759845231600035838485275910978788630010400381084475554918085906796033471719186810626632581375668434633264 | PO_2348953664253423264846787 | null | null | null | [
"toluene_10k_train_6380"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 12865233187196441525956962111809870422209490611745348418723629254332862013726027331767044433505990920984215647428849161683603534537029693628997343761696780 | CO_1286523318719644152595696 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.1075388,
2.8878970099999997,
3.38198469
],
[
2.6583571499999996,
4.155139699999999,
4.2181079399999994
],
[
4.3094106199999995,
3.15012,
2.6726763399999998
],
[
3.43685092,
1.98876254,
4.09193723
],
[
2.31920621,
2.6225566799999998,
2.59301717
],
[
1.9540041099999998,
3.86716509,
4.95655148
],
[
3.6237714,
4.58217511,
4.55764515
],
[
2.05586362,
4.92902037,
3.64091341
],
[
4.12762981,
2.7104595799999998,
1.8022862599999998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5282560124523030268593675406980513120452860483669792618954072513587502610114916661482306983517804009913310175006002654008932144026034602064992541353838313 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.5910996424365105, -0.6797749887253194, 0.9188242264636703], [0.7103137635946631, -0.12149410435020547, -2.2172336546400517], [0.06214984183379212, 0.0043859676668175735, -1.6675577068296812], [-1.4820190746132351, 1.4195195353573986, -0.9588559313515047], [0.49993631448900544, -0.15165488200612995, 1.34329009731784], [-0.3439264645875288, -0.472688515358717, 1.4612592276540164], [-0.6603831316813323, 0.1255640743465455, 0.41165396530303744], [1.02963240959007, -0.7260576475313653, 0.015107488628183579], [0.7701393225629778, 0.5979705917841402, 0.6929088919026978]] | null | [] | null | null | null | -4,214.845392 | null | 2.331401 | 1.534616 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 329373604345143299741787818080036909135221233189640976951356453735479899794263588051081136026783275185668285613585355296285252985078919264580072594105702 | PO_3293736043451432997417878 | null | null | null | [
"ethanol_10k_test_3489"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:44 | 1355477468072559485759318953933281656350553428581766051181760289234771958969196468356762358260407302228511758661347129703108094888393921804764357634373677 | CO_1355477468072559485759318 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
4.92761,
4.32603,
3.50872
],
[
3.92335,
4.34519,
3.64613
],
[
5.33436,
5.28654,
3.63928
],
[
6.879547769470215,
1.85566,
0.225409
],
[
7.308787769470215,
2.17424,
1.11098
],
[
7.2862377694702145,
2.47494,
11.971262769470215
],
[
2.45147,
9.177007769470215,
12.315701769470214
],
[
1.65345,
9.562607769470215,
0.408963
],
[
3.22963,
9.817627769470215,
12.338181769470214
],
[
8.273997769470215,
2.816,
2.3688
],
[
7.910687769470215,
2.37735,
3.22587
],
[
8.130667769470215,
3.84329,
2.37344
],
[
8.030207769470215,
11.770458769470215,
0.746053
],
[
7.955647769470215,
11.749130769470215,
1.77412
],
[
7.486487769470215,
0.0967192,
0.410417
],
[
10.574797769470216,
3.49082,
6.632397769470215
],
[
9.584477769470215,
3.69537,
6.591217769470215
],
[
11.037427769470215,
4.36088,
6.9760377694702145
],
[
8.340047769470214,
5.69091,
12.390632769470216
],
[
7.917557769470215,
6.601237769470215,
12.050730769470215
],
[
8.413807769470214,
5.71283,
0.958914
],
[
2.66592,
12.404291869470216,
3.76086
],
[
3.39827,
0.262928,
3.12346
],
[
1.76278,
0.276889,
3.39475
],
[
10.516837769470214,
0.673765,
9.265327769470215
],
[
10.673327769470214,
0.677554,
8.291157769470214
],
[
9.808407769470215,
12.431626869470215,
9.551887769470214
],
[
2.75949,
2.94413,
6.364857769470214
],
[
3.68457,
3.31827,
6.60492
],
[
2.88827,
1.9278,
6.40896
],
[
10.553867769470214,
8.828437769470215,
0.0853481
],
[
10.989637769470214,
7.8922577694702145,
0.0481906
],
[
9.709157769470215,
8.872387769470215,
0.655769
],
[
9.892547769470214,
8.126577769470215,
4.67594
],
[
9.123397769470214,
8.108157769470214,
5.31413
],
[
10.524367769470215,
8.955757769470214,
4.82015
],
[
4.71603,
0.565996,
2.14622
],
[
4.55759,
1.25978,
1.46474
],
[
5.46822,
0.917559,
2.78791
],
[
11.047137769470215,
3.29379,
10.497787769470214
],
[
11.776589769470215,
3.3991,
11.175287769470215
],
[
11.041007769470214,
2.39444,
9.994237769470214
],
[
8.216807769470215,
5.66185,
2.80187
],
[
7.422587769470215,
5.89232,
3.36792
],
[
9.058397769470215,
5.49235,
3.35702
],
[
3.28803,
6.17397,
6.343217769470215
],
[
2.28118,
6.336767769470215,
6.153077769470215
],
[
3.76974,
7.012677769470215,
6.06135
],
[
1.07963,
5.07022,
11.110227769470216
],
[
1.82139,
5.38786,
10.511577769470215
],
[
1.35041,
4.17141,
11.508935769470215
],
[
2.41469,
4.3096,
1.92089
],
[
1.71747,
4.9341,
2.4031
],
[
1.82402,
3.64615,
1.41828
],
[
0.177183,
10.478637769470215,
1.05217
],
[
11.713826769470215,
10.040847769470215,
0.688982
],
[
0.200291,
10.386427769470215,
2.03602
],
[
3.63787,
0.364738,
6.334067769470215
],
[
3.20945,
0.245191,
5.42781
],
[
4.62496,
0.47472,
6.399677769470215
],
[
1.15557,
8.790407769470214,
9.467907769470216
],
[
1.44793,
8.564907769470215,
10.437597769470216
],
[
1.55609,
9.658107769470215,
9.117237769470215
],
[
9.001457769470214,
11.121277769470215,
10.174507769470214
],
[
8.642527769470215,
11.410317769470215,
11.087907769470215
],
[
9.668517769470215,
10.382867769470215,
10.184877769470216
],
[
10.858657769470215,
5.53749,
4.30218
],
[
10.697677769470214,
6.493777769470215,
4.6591
],
[
11.145447769470215,
4.95046,
5.05464
],
[
3.08691,
2.06014,
9.181757769470215
],
[
3.96117,
2.43625,
9.465857769470215
],
[
2.71804,
2.51099,
8.364047769470215
],
[
0.339983,
5.93247,
2.40253
],
[
0.0120951,
5.86586,
1.42939
],
[
12.051947769470214,
5.74916,
3.11609
],
[
6.15782,
1.83531,
4.2647
],
[
5.71481,
2.75089,
4.10862
],
[
6.081907769470215,
1.53152,
5.20746
],
[
6.251997769470215,
6.681117769470215,
4.38101
],
[
6.09275,
7.381777769470215,
3.6123
],
[
6.581277769470215,
7.120207769470215,
5.23378
],
[
11.137947769470214,
0.829502,
6.740197769470215
],
[
10.839257769470215,
0.458821,
5.83208
],
[
11.023517769470216,
1.82442,
6.881917769470215
],
[
8.006327769470214,
11.277507769470215,
3.47259
],
[
7.305387769470215,
11.610170769470216,
4.104
],
[
8.986357769470215,
11.491020769470214,
3.73068
],
[
6.750017769470215,
10.248697769470215,
6.349187769470215
],
[
5.92841,
10.512847769470214,
5.73989
],
[
6.551877769470215,
10.662767769470214,
7.248187769470215
],
[
8.428977769470215,
8.922887769470215,
2.12434
],
[
8.601397769470214,
8.017517769470214,
2.63537
],
[
8.253217769470215,
9.705967769470215,
2.76081
],
[
5.22384,
8.462157769470215,
2.37197
],
[
4.75408,
7.760417769470215,
1.84609
],
[
6.06712,
8.802777769470215,
1.88078
],
[
2.627,
10.715617769470215,
8.166217769470215
],
[
2.7165,
9.909987769470215,
7.555257769470215
],
[
2.7566,
11.628152769470216,
7.682007769470215
],
[
5.60332,
3.43037,
9.567017769470215
],
[
6.6171077694702145,
3.31221,
9.761277769470215
],
[
5.2632,
4.20016,
10.141417769470214
],
[
2.70211,
6.389927769470215,
9.200967769470214
],
[
2.06528,
7.161187769470215,
9.225197769470215
],
[
2.97498,
6.24012,
8.236267769470214
],
[
5.27722,
4.47891,
7.171037769470215
],
[
4.60889,
5.23474,
7.109597769470215
],
[
5.38158,
4.14778,
8.128327769470214
],
[
6.546947769470215,
11.430357769470215,
8.745177769470214
],
[
5.93497,
11.675751769470216,
9.566937769470215
],
[
7.471917769470215,
11.126647769470214,
9.109197769470214
],
[
0.177675,
11.005467769470215,
6.899767769470214
],
[
12.254465769470215,
11.967340769470216,
6.8158677694702146
],
[
1.12623,
10.960987769470215,
7.265847769470215
],
[
10.549047769470215,
12.042116769470216,
4.14717
],
[
10.761437769470215,
0.0124816,
3.24988
],
[
11.042707769470216,
11.175337769470215,
4.14105
],
[
11.520496769470215,
5.57027,
8.450747769470215
],
[
10.587307769470215,
6.08243,
8.486547769470215
],
[
11.691797769470215,
5.06443,
9.326597769470215
],
[
7.798687769470215,
7.654977769470215,
6.458507769470215
],
[
7.320207769470215,
8.542517769470216,
6.534607769470215
],
[
8.260317769470216,
7.444757769470215,
7.356367769470215
],
[
11.001527769470215,
9.083597769470215,
9.895187769470215
],
[
11.969757769470215,
8.958827769470215,
9.580837769470214
],
[
11.002747769470215,
9.109887769470214,
10.930717769470215
],
[
2.49497,
9.024337769470215,
6.217487769470215
],
[
3.06106,
9.585837769470215,
5.55224
],
[
1.64257,
8.573247769470214,
5.85597
],
[
4.29176,
11.049597769470214,
0.142304
],
[
4.45494,
11.654865769470215,
0.948738
],
[
4.2059,
11.600338769470214,
11.728727769470215
],
[
11.156107769470214,
6.08704,
0.101602
],
[
11.837764769470215,
5.63259,
11.898801769470214
],
[
10.195547769470215,
5.74896,
0.0292751
],
[
4.92891,
10.721447769470215,
4.30795
],
[
4.21732,
11.409807769470214,
4.0313
],
[
5.05014,
10.047717769470214,
3.54394
],
[
7.925367769470215,
4.59283,
6.131707769470215
],
[
8.058117769470215,
5.54068,
6.5011
],
[
6.983077769470214,
4.47453,
5.7455577694702145
],
[
4.09368,
11.820660769470216,
10.066917769470216
],
[
3.65166,
11.087607769470214,
9.447137769470215
],
[
3.46721,
0.202834,
10.040377769470215
],
[
0.558177,
1.26874,
3.27889
],
[
0.619143,
1.97309,
3.98937
],
[
12.100254769470215,
1.408,
2.76144
],
[
12.082056769470215,
9.669107769470216,
4.49819
],
[
12.415970669470214,
10.174987769470215,
5.32494
],
[
0.404191,
9.212077769470215,
3.98151
],
[
8.211117769470214,
3.51918,
10.829187769470215
],
[
8.124347769470216,
4.35657,
11.381807769470214
],
[
9.178157769470214,
3.20197,
10.717477769470214
],
[
1.60307,
8.369217769470215,
3.32126
],
[
2.56287,
8.289327769470216,
3.01418
],
[
1.03689,
7.644807769470215,
2.87391
],
[
0.47149,
6.569127769470215,
6.09039
],
[
0.0364358,
6.235217769470215,
6.954567769470215
],
[
0.55375,
5.8277,
5.39525
],
[
3.66459,
6.768887769470215,
0.686307
],
[
3.13467,
6.09458,
1.24147
],
[
3.16628,
7.430917769470215,
0.112529
],
[
1.42406,
2.65888,
12.100741769470215
],
[
2.43044,
2.44555,
12.296072769470214
],
[
0.934564,
1.77822,
12.024642769470216
],
[
4.91341,
5.84432,
10.877337769470214
],
[
4.32309,
6.19479,
10.128137769470214
],
[
4.40571,
6.01872,
11.743902769470214
],
[
12.189053769470215,
0.451418,
12.041556769470215
],
[
12.391040769470214,
12.032878769470216,
0.0756652
],
[
11.642058769470214,
0.258747,
11.237707769470214
],
[
7.219907769470215,
7.488997769470215,
10.959107769470215
],
[
6.383667769470215,
6.879527769470215,
10.931607769470215
],
[
6.999477769470215,
8.336347769470215,
11.536107769470215
],
[
9.268017769470216,
6.938027769470215,
8.949607769470216
],
[
8.565467769470215,
6.935407769470215,
9.667547769470215
],
[
9.820687769470215,
7.781027769470215,
9.166487769470216
],
[
4.32266,
2.73933,
0.53004
],
[
4.10339,
3.41869,
1.27532
],
[
5.30202,
2.85855,
0.249775
],
[
10.406847769470215,
1.2549,
1.84632
],
[
10.684667769470215,
0.964569,
0.955042
],
[
9.539277769470214,
1.81051,
1.78255
],
[
6.5725777694702145,
9.420047769470216,
0.0202456
],
[
7.427677769470215,
9.908997769470215,
0.24032
],
[
5.84362,
10.054797769470214,
12.221670769470215
],
[
0.393546,
3.31688,
5.05536
],
[
1.25405,
3.24206,
5.60699
],
[
12.047657769470215,
3.06411,
5.60783
],
[
6.11086,
1.19306,
6.879597769470215
],
[
6.281127769470215,
2.16516,
7.186077769470215
],
[
6.375357769470215,
0.428896,
7.509317769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6665893297270495579316475337923817668091274766127509555589216161492798081506035370470441469021141183614315914967738548766609037676533396566623649478605871 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.4485319498432818, 2.6555082018965748, 0.4215425324320527], [-0.2359790672543377, -0.14701966824685653, -0.118586658063218], [-1.0131428085750018, -2.7700676307385956, -0.08890389288706413], [1.4322617182960315, 1.2055539077176056, 1.387908858950275], [-0.7197409251829534, -0.8632025643827632, -0.6131171369943089], [-0.15341544770022533, -0.2965934853160293, -0.962788349959151], [-2.6671688235998148, -0.8610213473069991, 0.5247930228806635], [1.1107815435211348, -0.3938592885156102, -0.8427780466355485], [1.1298747816614716, 1.0147646280309377, 0.16320100327312653], [-0.9772849875024501, 1.109645402618848, 0.48725700894862733], [0.2634684733908862, 0.5061204170591123, -0.6669580737988562], [0.3354347603609979, -1.5294971665860093, 0.21045362376910842], [0.574787558996935, -1.032886509063976, 1.328972633748068], [0.352301249061166, -0.44696737107402607, -0.8678338563050616], [-0.9059466135195564, 1.4731714636096669, -0.7813136911049706], [1.63042290460059, 2.702115997384274, 0.8458915930776929], [-1.0084854981587579, -0.3118051978012638, -0.30484958708650106], [-0.7200791656042448, -2.266423307019963, -0.19952151989634231], [-0.8645641988992443, 2.597408904916281, -0.5340729523878907], [1.3140683731329563, -3.0152312263556933, 0.4360699585265206], [-0.10676645626377895, -0.13151741591256397, 0.6837269931467287], [0.74380369566688, -0.818984133922392, 0.43616102325532985], [0.4313827268422395, 0.17782990149398192, -0.43268842159673765], [-0.29412042746650985, 0.31999928882783213, 0.3723836236129975], [-0.6376569132005696, 0.3642923056375138, 4.374966392778654], [0.5208815759575239, -0.2823739447332497, -3.3166468058829546], [0.34799909108727817, 0.06412084376241299, -0.41707212153065065], [1.6249286659624327, -0.7412668925071941, 0.7824238135133119], [-0.93837432980696, 0.6346647863968375, -0.4521320421222071], [-0.569518813972972, 0.2087524479066387, -0.27651631446298697], [0.9554381254195483, -0.18706343135367287, -0.19165873102601327], [-0.9374463368562373, 0.5923326967475148, 0.39996235991209217], [-0.014303450225753798, -0.3531269026023698, 0.23804493567361013], [2.757665481957909, 1.9080835991556129, -0.7949603911793837], [-1.3704331038502169, 0.05180195416235193, 1.2645334970763884], [-1.4849491685356617, -2.46345702525355, -0.47580019878129376], [2.727306235939172, -1.2021281393481151, 3.906408008145523], [-0.730863831344653, 2.317593011779439, -2.522427941781018], [-1.9630346583685017, -1.109510973733463, -1.3244497522172094], [-1.5961218567491107, -0.6101250101905769, -1.4128692674753214], [1.2356096046403116, -0.3387967834203218, 0.7052226055613663], [0.29689356527953403, 0.7036181317680608, 0.6392960783191359], [1.7142024551050887, -0.74432406554579, -1.475539146558707], [-1.1597570219578743, 0.4600980376851866, 1.314714499065936], [-0.14528076556816585, 0.18647888252303071, 0.09692496092889492], [-2.23377876994968, 0.44794306459698224, -0.0563833773045881], [1.4085241789864233, -0.645822383883798, 0.5506250509528839], [0.6855135963976527, 0.4739138579702452, -0.12660642518035153], [-0.8099470436919897, 0.024819778565270862, 0.7435695292213704], [0.6705399531320195, 0.7217443492167566, -1.0181340229968796], [-0.2687662723997551, -0.4831374140739238, 0.19992870932658932], [-3.0993056531249077, 1.6921734635645682, 1.3261279450766938], [2.2097246722970687, -1.3333047129899933, -1.1460452756485977], [0.855119485597029, -0.2321712606654143, -0.2007812486448701], [-4.314798625529693, -1.7742574755469522, -3.873702761256034], [3.8640585728335703, 1.6271792656887183, 1.2828461803983606], [0.3774294768721608, -0.08245477552110707, 2.5006070981920616], [-3.4571466731886358, -0.37988995911627316, 2.059155647834481], [0.35744727352201944, -0.20482582352869755, -1.5369558015170515], [2.4370178989892683, 0.3590378707852208, -0.5470735265293237], [0.4368114856039673, -1.1134050749939723, 2.0003365058550284], [-0.29820533101595276, 0.8334590893874032, -1.6313985981235462], [0.2633604966410124, 0.1938720375776435, -0.021492750380303655], [-2.3551030072175303, 2.2101409682001965, 0.009538076331322972], [0.5293115679958649, -0.5640028932565267, -0.12523351598316082], [1.564344602810344, -1.8255399271135258, 0.24898788058552018], [-0.6445908418370444, 2.180219700162876, -0.609717387118764], [-0.08088065663740454, -0.6884797047074394, -0.77080221955099], [0.3425300036599348, -1.42288205122868, 0.9348054597207694], [-1.6713716776551442, -1.6200155070223916, 0.4205763790235433], [2.112090273766593, 0.9741454225663602, 0.5155087569577789], [-0.35374744368296984, 0.5262457221259538, -0.8189104148562131], [-0.18695979101945664, 0.07346712042920107, 0.39111910746158374], [-0.4748895514932014, 0.10490743487137325, 1.0028438213882427], [0.47341950658528076, 0.12507740501948786, -1.2548372716660336], [-0.057282749911970764, 1.3948644696650379, -3.262025314260043], [0.2228948002907133, -0.5804986184179715, 0.18411683691434538], [-0.08206102897939856, -0.6472924287917184, 2.5828775760477214], [-0.9728575071160581, 1.554743778544456, -3.137682931694515], [0.23826826107997562, -1.6905689897712626, 2.3443703784650127], [0.46521067174547664, 0.21740012801099018, 0.47207088131577263], [0.6265166613762396, -1.6425171678695882, -0.31865760182337605], [-0.15312187236020697, 0.6748937144522327, 0.13646439889473436], [-0.5532399095944063, 1.0723522279636366, -0.6115777094358671], [1.9500210749800957, -0.6346170858246042, -1.5685032254259659], [-0.6335286454945509, 0.5784691758902227, 1.3342804065129494], [-1.378754685497118, 0.18957161417001872, 0.3681486800818021], [-3.4607458981844297, 0.5255779141146861, -2.6741504528085227], [2.9186288947517225, -1.169652722488478, 1.109272470872296], [0.5224687040881992, 0.34431096957050406, 1.3706629338800687], [0.6113088516650969, -3.0937290225892564, 1.5251650873440843], [-0.4025611738156815, 3.104535370407953, -1.4265376496280224], [0.09642497220357563, -0.1481692520376817, -0.1282932908711512], [2.332007257425244, 1.849251447929188, 1.3256205844447566], [-1.1047756078353828, -1.4445597931009362, -1.5762957643626423], [-1.1696180311632176, -0.38272987773042416, 0.20527160705829703], [-0.04055585043182027, 2.7038982642195406, 0.4529559610971478], [0.05585390095279724, -0.5717043674643937, -1.0280514056057712], [0.191131856523617, -1.773073634072432, 0.581543694591449], [1.9102344613217743, -0.0326095421959262, 0.6550285943248461], [-1.6017635335196256, -0.0157068444250173, -0.33153892453422557], [-0.20730278415230877, 0.18533536971412612, 0.1474064765235129], [1.1905759280363148, -1.0206881718191958, 0.0289321316258263], [-1.265973187074706, 1.3908402759348013, 0.21163659796049697], [0.11178585738743099, -0.2983922305307946, -0.4319165396096879], [0.16077521235427475, -0.6424833438274592, -0.41402535588963296], [-0.5769210755004657, 0.5192640929172456, -0.42766945411465135], [0.1926721513651904, -0.23266734661664176, 0.3680333314253105], [0.09181232686860485, 0.31455275076190825, 3.537665239118632], [1.2540567168476686, -0.6840262058271018, -2.831423575877734], [-1.3542712826944059, 0.5831394955534394, -0.8079479560738438], [-0.2281939002242794, 0.7260504099647361, -0.7306123192365133], [0.2556776690204731, -0.968473390886242, 0.40419209974449843], [-0.2512471531431208, 0.07264406873739188, 0.22600487760033164], [-0.5048194923618375, 0.6485803442420206, -0.19887712852962552], [-0.4158544560140014, 1.2601450444309148, -0.49773378917734723], [0.8727600244920757, -1.943243257307294, 0.8880198711911094], [-3.0768170015246836, 1.3250091498370373, 0.08031388711095847], [3.299656729336546, -1.7914210087196647, 0.21624100410571834], [-0.14724733006887963, 0.29403283187022666, -0.6557744578179503], [0.8337236107425157, -1.0198078794407064, 1.3959182186698307], [-0.396597301361808, 1.1678487735749237, -0.18954863116703352], [-0.3345067674102752, 0.08596293578809151, -0.9285827032521382], [0.11089819310232381, 0.010688050399557338, 1.5899294551900824], [-0.23754364602359357, 0.032456683543996404, -0.38241375302898634], [-0.4839960243741251, -0.17988059245845278, -1.3111456289797454], [0.8520926674680362, 0.26840071255982084, -1.0177047178467789], [-1.595380329671664, -1.2599629149732963, 0.7084011982383744], [0.9286824408122627, 0.6594127105546622, -0.13805022610071238], [0.30918556910251804, 0.3016423740661529, 0.5047371004643434], [-0.0034986374982003874, -0.021329267510012784, -0.01916357480230281], [0.035278129027446044, -0.19780126380497923, -0.3009502821272027], [1.760402627520975, -0.46337636792231923, -0.9249314412684536], [-1.6034200443008224, 0.7499830879789355, 1.0401023047181936], [0.16504614813542798, -0.20198026757419174, -0.4409397533099861], [-0.8056626650222979, 0.001371231004331212, -0.9073602850239283], [0.5368309127461133, -0.532386086697091, 0.45207566871865856], [0.1331188542149093, 0.22701179331602236, 0.5741934700518462], [-0.0783295433060486, 0.672977018731581, -0.09460367762739089], [-0.29088285953655857, -0.8356056151379068, -0.4247215587506266], [0.6645210081992947, 0.1558464423178662, 0.5925061533738182], [-2.7540966118717183, -0.6180736600909259, -1.8040790060241487], [1.5387857689245514, 2.172041220232675, 1.7658274835086112], [1.3546615601035883, -0.8932582613054693, 0.014749667396919065], [-3.566485057578927, -0.36900815766513506, -2.9398339673173024], [0.27732418869999464, 1.3063755717564043, 1.2357006693691208], [2.370900569458104, -0.5157299141563156, 1.1010592996168342], [0.19446309103177206, 0.727871704540921, -0.25567289896324974], [-0.07392981597986516, -0.28023912730502176, 0.021260014951961188], [-0.24849786561621331, 0.10854915674061123, 0.5717780865305726], [-0.39879586410020246, -2.080733652146612, -0.9581483852055375], [0.4593955383486582, 1.4363986588333653, 0.8014650146657577], [-0.11779959862136674, 0.6359743839254275, 0.0358011441199071], [-0.2729105848437069, -0.39727681769535117, -0.4462561989061825], [0.4002524661195844, 0.1900559917989707, -0.053261591672694286], [0.009046977258101725, -0.0029055372558814806, 0.26044165526189345], [0.39222489345426725, -0.6876948134734169, 0.043655563708016994], [0.08114777984191163, 0.2776476853080503, -0.06487754829466118], [-0.17712176481709868, 0.28986770463111844, 0.21177839875249996], [1.8143779932109076, -1.1599304785841775, 0.9840974965005125], [-0.5351353742239985, 0.3193470919129317, -0.596820886953113], [-1.3624974631968403, 0.7368741034460627, -0.16556131431554882], [3.4932429971223544, -0.24749658724087747, 0.9646877000171723], [-2.2770692074593284, 0.8899886038996517, -0.5719255246629305], [-1.0142052304111095, -0.7525329003855941, -0.10721440800120725], [-0.2626571300213525, 0.13279275575745905, -0.11776100452201424], [-0.09219826786212973, -0.0742264268108438, -0.4918275910517195], [0.394905665613785, -0.0837921261099056, 0.5649178769602767], [0.6860643211861658, 1.1332658587057014, 1.0994678350705014], [0.5754813855021482, -1.0717407933559173, 0.9095935390875834], [-1.2107402608440747, -0.12649801478891196, -2.1220250020381153], [-1.7310407571034825, 0.6985271797860586, 0.5271390237514159], [1.0556613640976007, 0.5882824845233325, -0.19789449674161727], [0.4058889391913105, -1.4716580545451705, -1.0574523037641823], [1.1494753804337456, 1.903968340696567, -0.1710165252127879], [-1.3665086476801043, -0.6591351799525769, 0.7996914206618063], [0.10397337093872991, -0.8315207115884637, -0.6892992872667225], [0.28115324372564016, 1.3110762463292243, 0.8839913410452149], [-0.19713388943527727, -0.7873239632063803, -0.8648937664892206], [-0.676884129239063, -0.6235765715603985, -0.04242701378806722], [-1.505221911734861, 1.2809945309125728, 2.882276722294207], [1.2571659268741555, -1.0501411069654978, -3.2386607066969866], [0.8938046496783246, -0.3503771814338965, 0.5681918707817517], [0.790914515370859, -1.4472180158990344, 0.08917405158253153], [0.6591178342899466, 0.6406100122633834, 0.5346540320860067], [-1.7608362690867336, 1.3827832156430122, -0.2053652736365008], [1.9538111022648232, 0.5984904069812823, -0.7285785402931071], [0.10271494311489941, 0.02512939864322227, -0.2104410481637014], [-1.8481586711834772, -0.4598118342517862, 1.086844529091278], [-0.03178930917429442, 0.8593865186040905, -0.4565595225085991], [0.07969031053939807, -1.7079580165581696, 0.319979774957373], [0.20353183709647485, 0.826603216232765, 0.4090146275972962]] | null | [] | null | null | null | -27.457509 | null | 6.063914 | 1.751861 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 5408893494808444353547365036476393713130051155320803651054657650019946521688198449924644616287901269841930751674491491773046183506867789583572907008868753 | PO_5408893494808444353547365 | null | null | null | [
"water_90k_train_70423"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 1193941230894132469268427403795605537835943377386399985692702907417276636560227042744196416336282730374653189323935218468757387663995145425343218894629771 | CO_1193941230894132469268427 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C10H8 | C5H4 | A5B4 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5555555555555556,
0.4444444444444444
]
| 2 | 18 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.36487921,
3.2391384199999997,
4.79059207
],
[
2.1976335199999997,
3.9544934499999997,
4.6408323199999995
],
[
2.24533009,
5.34385935,
4.68118378
],
[
3.4464886299999997,
6.03781651,
4.73650349
],
[
4.68556977,
5.36857625,
4.83037503
],
[
6.00432764,
6.13965886,
4.72294492
],
[
7.27433178,
5.50985189,
4.57520599
],
[
7.1852860100000004,
4.10497883,
4.75023842
],
[
6.00360041,
3.3876884599999997,
4.7323563
],
[
4.65622404,
3.9612212099999997,
4.6975333699999995
],
[
3.32561239,
2.1529079199999996,
4.6199625
],
[
1.3602716199999998,
3.28241944,
4.44341713
],
[
1.40159704,
6.0660604,
4.54519099
],
[
3.40222773,
7.1264378,
4.68394498
],
[
5.9975064399999996,
7.30616949,
4.6713555499999995
],
[
8.13894443,
6.16698268,
4.47315679
],
[
7.99267682,
3.46909215,
4.69942743
],
[
6.05230184,
2.29624783,
4.41394366
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11254161284398430206722918075259665242905181026634870276408077293927391878412925725752071399332379283094884819499531644556805237776765253710319393686337683 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.246793436726492, 0.6606171299563063, -1.5869283012265119], [0.25287113584385784, -1.2823705464143913, 0.3031647650811864], [-0.5508979388019004, 2.2529033916841423, -0.5782597370917915], [-0.12619006973173197, 0.03249876042040682, 0.48947339162126435], [1.7534670735091837, 2.0061552107021003, -1.1441015657279194], [-0.38603215418602876, 0.4705725309576714, -0.4508226765528271], [-3.361955215797389, 0.6515091970996317, 1.3907197476683093], [-1.300700411287343, 0.49790132949083543, -0.8929394172854731], [-1.74100716536314, -1.3665499258472922, -1.1918412137930976], [0.9746308150596777, -1.0851220005229716, 1.7776368953302006], [0.27502497252663866, 0.22132436840539588, 0.3426574739424783], [-0.6513201984929221, 0.7399575450618633, 0.2375632486930043], [0.039205610977766335, -1.1747013401475768, 0.12028211328495628], [0.1270650632813137, 0.051388721164353626, 0.12234209809882864], [-0.39368709775408356, -2.0149051461979175, 0.12661606659129976], [0.25034115449478156, -0.5337650651047765, 0.023941523504023326], [2.4198621608706135, -1.12001174331715, -0.12606207067533604], [0.17816668656214169, 0.9900037017313572, 1.0396623356498467]] | null | [] | null | null | null | -10,489.440973 | null | 3.696121 | 1.6957 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 6462289487866154271742775041517988281182195149906718512046011644414505930627534254572012765887797114997339213584541196752573034409464337686355489998107053 | PO_6462289487866154271742775 | null | null | null | [
"naphthalene_10k_test_89"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 12673589265022252502915697683820798764072171730322526469641997861420626989887547648397163257065508445994605069561299079109982741338485055127112687644533985 | CO_1267358926502225250291569 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
5.07822,
5.3331,
8.924127769470214
],
[
5.99167,
5.48848,
9.316637769470216
],
[
4.83611,
4.29411,
9.015737769470215
],
[
4.03553,
4.83018,
6.501777769470215
],
[
4.30579,
5.20887,
7.377587769470215
],
[
4.28841,
3.84019,
6.37357
],
[
5.78281,
12.065507769470216,
5.22333
],
[
5.45976,
12.203819769470215,
4.26788
],
[
5.74712,
11.086157769470216,
5.41063
],
[
0.555864,
2.09581,
9.997647769470214
],
[
1.13982,
2.84816,
10.385657769470214
],
[
0.461066,
2.26322,
8.991207769470215
],
[
1.33682,
9.105157769470214,
9.596007769470216
],
[
0.665345,
9.481267769470215,
10.223317769470215
],
[
2.20624,
9.596147769470214,
9.661657769470215
],
[
2.06006,
2.11377,
1.47004
],
[
1.13376,
2.39543,
1.77082
],
[
2.24161,
1.20938,
1.92661
],
[
9.471467769470214,
1.96671,
7.196647769470215
],
[
8.922517769470215,
2.63267,
6.575327769470215
],
[
10.375057769470214,
2.30623,
7.408857769470215
],
[
10.760017769470215,
4.60093,
9.636027769470214
],
[
10.408557769470214,
5.12296,
8.812287769470215
],
[
10.461927769470215,
5.19376,
10.418947769470215
],
[
7.318747769470215,
4.80712,
3.37974
],
[
6.376947769470215,
5.10679,
3.70024
],
[
8.108857769470216,
5.48263,
3.43352
],
[
10.961097769470214,
0.290708,
5.73924
],
[
10.408937769470215,
0.969895,
6.296617769470215
],
[
10.405037769470216,
12.024564769470215,
5.25641
],
[
5.65555,
0.243186,
2.2789
],
[
6.26038,
1.09036,
2.43558
],
[
5.9938,
12.167751769470215,
1.51845
],
[
7.831327769470215,
3.26269,
5.55129
],
[
7.650747769470215,
3.59216,
4.61654
],
[
6.975997769470215,
2.94386,
5.95784
],
[
1.12136,
6.19591,
0.0422223
],
[
0.366252,
6.8454077694702145,
12.388533169470215
],
[
1.44401,
5.942757769470215,
11.531543769470215
],
[
5.95494,
9.472297769470215,
9.760817769470215
],
[
5.9415,
9.162017769470214,
8.769957769470215
],
[
4.99009,
9.733627769470214,
9.992957769470214
],
[
4.70389,
5.47854,
3.99283
],
[
3.94866,
5.72854,
3.40268
],
[
4.43232,
5.41082,
4.98358
],
[
3.16079,
6.4940777694702145,
1.78509
],
[
2.36783,
6.396617769470215,
1.16497
],
[
3.88228,
5.90998,
1.33664
],
[
11.516292769470216,
9.068207769470215,
7.668907769470215
],
[
10.550797769470215,
9.435877769470215,
7.874247769470215
],
[
12.142673769470214,
9.274007769470215,
8.470987769470215
],
[
8.819607769470215,
11.398857769470215,
4.22015
],
[
8.773027769470215,
10.475837769470214,
4.66135
],
[
7.973747769470215,
11.438097769470215,
3.63783
],
[
2.27379,
6.5499377694702146,
9.832887769470215
],
[
1.83432,
7.379927769470215,
10.132967769470214
],
[
2.35414,
6.434587769470215,
8.804437769470216
],
[
11.291137769470215,
10.561367769470214,
10.739247769470214
],
[
11.534906769470215,
11.257947769470215,
10.014297769470215
],
[
10.372817769470215,
10.822707769470215,
11.101527769470215
],
[
8.624207769470214,
9.190207769470215,
11.015657769470215
],
[
7.626457769470215,
9.058307769470215,
10.897117769470215
],
[
9.050207769470216,
8.599097769470214,
11.687922769470214
],
[
10.354177769470216,
6.308767769470215,
7.4806577694702145
],
[
10.243007769470214,
6.208217769470215,
6.500797769470215
],
[
10.653777769470215,
7.2481377694702145,
7.702227769470215
],
[
2.60354,
2.11818,
4.75138
],
[
2.73406,
1.70898,
3.83953
],
[
3.48258,
2.21769,
5.2446
],
[
1.94878,
7.4712277694702145,
6.969717769470215
],
[
1.22432,
8.018497769470216,
7.478797769470215
],
[
1.51735,
7.025367769470215,
6.134237769470215
],
[
11.537725769470216,
2.05034,
3.67352
],
[
12.257813769470214,
2.64674,
4.10305
],
[
11.183397769470215,
1.31607,
4.3118
],
[
7.281637769470215,
4.89122,
10.988967769470214
],
[
6.887757769470215,
3.9889,
10.773987769470216
],
[
8.120877769470216,
4.90716,
11.589189769470215
],
[
4.58987,
2.32513,
9.070317769470215
],
[
3.83425,
2.41523,
9.731187769470214
],
[
5.29608,
1.62415,
9.411347769470215
],
[
0.785927,
10.902407769470216,
0.314087
],
[
1.47933,
11.344807769470215,
12.220460769470215
],
[
0.153829,
10.434047769470215,
12.146363769470215
],
[
2.93441,
0.101068,
2.70825
],
[
2.4581,
11.644786769470215,
2.82141
],
[
3.8985,
12.415748969470215,
2.47884
],
[
3.9039,
3.85068,
0.296591
],
[
4.68051,
3.34123,
12.327234769470214
],
[
3.24474,
3.32862,
0.880136
],
[
10.049867769470215,
2.0869,
1.2191
],
[
10.681787769470215,
2.64063,
0.617696
],
[
10.620857769470215,
1.93682,
2.0361
],
[
12.051665769470215,
9.534557769470215,
4.7865
],
[
11.236817769470214,
9.398257769470215,
4.15706
],
[
11.835096769470216,
9.497737769470215,
5.74342
],
[
6.0529,
2.29199,
11.971190769470216
],
[
6.3861,
1.47834,
11.440767769470215
],
[
6.242067769470215,
2.25971,
0.507477
],
[
11.899060769470214,
3.17762,
7.546737769470215
],
[
0.0320508,
3.71135,
6.882667769470215
],
[
11.576816769470215,
3.701,
8.382447769470215
],
[
11.460771769470215,
7.883097769470215,
12.146821769470215
],
[
10.831567769470215,
8.233867769470216,
0.398453
],
[
11.330587769470215,
8.360667769470215,
11.252327769470215
],
[
11.907931769470215,
3.9536,
12.343318969470214
],
[
0.107881,
4.69788,
0.144141
],
[
11.965312769470215,
3.69508,
11.336147769470214
],
[
7.452547769470215,
2.26384,
2.39025
],
[
7.340187769470215,
3.18168,
2.82091
],
[
8.365057769470216,
2.22628,
1.93069
],
[
6.307397769470215,
11.506908769470215,
12.330562769470214
],
[
6.361487769470215,
10.512057769470214,
0.164053
],
[
7.263017769470215,
11.901787769470214,
12.339853769470215
],
[
10.653157769470216,
5.40743,
4.90241
],
[
11.464384769470215,
4.77308,
4.8825
],
[
9.782427769470214,
4.91944,
5.09654
],
[
0.210047,
12.159742769470215,
8.993467769470215
],
[
0.414365,
12.360497869470215,
8.039567769470214
],
[
0.293892,
0.536083,
9.591397769470214
],
[
9.526447769470215,
5.09063,
12.315545769470216
],
[
10.259467769470215,
4.39994,
0.283858
],
[
9.507997769470215,
5.96073,
0.380281
],
[
1.35941,
6.823177769470215,
4.38682
],
[
1.8108,
6.6487577694702145,
3.48876
],
[
1.05983,
7.760127769470214,
4.46129
],
[
4.62276,
7.890447769470215,
7.430517769470215
],
[
4.84219,
7.050187769470215,
7.971817769470215
],
[
3.60986,
8.072917769470216,
7.430447769470215
],
[
2.4479,
3.93554,
10.466527769470215
],
[
2.57354,
4.88743,
10.090367769470214
],
[
2.9727,
3.74603,
11.324637769470215
],
[
6.02517,
0.0563343,
9.796037769470214
],
[
6.064007769470215,
11.874237769470215,
10.609647769470214
],
[
6.745107769470215,
12.240880769470214,
9.091417769470215
],
[
0.865616,
4.34367,
4.98538
],
[
1.01039,
5.31448,
4.93106
],
[
1.76339,
3.81801,
5.09005
],
[
7.722977769470215,
12.074374769470214,
7.486937769470215
],
[
8.339127769470215,
0.28531,
7.004127769470215
],
[
6.914707769470215,
11.936490769470215,
6.939707769470215
],
[
5.70335,
6.942467769470215,
11.975149769470216
],
[
6.246157769470215,
6.07752,
11.743561769470215
],
[
4.91727,
7.070497769470215,
11.349217769470215
],
[
10.218247769470215,
10.251127769470216,
1.53933
],
[
10.991917769470215,
10.552897769470215,
0.948313
],
[
9.359967769470215,
10.539867769470215,
1.10583
],
[
8.839587769470215,
9.685187769470215,
8.187457769470214
],
[
8.765337769470214,
9.440037769470216,
9.178437769470214
],
[
8.363177769470216,
10.564967769470215,
8.021267769470214
],
[
8.160507769470215,
8.915317769470215,
5.56844
],
[
7.156697769470215,
8.975357769470214,
5.39643
],
[
8.376287769470215,
9.022807769470216,
6.5537177694702144
],
[
8.825047769470215,
7.487077769470215,
1.04167
],
[
9.169837769470215,
7.476547769470215,
2.00983
],
[
7.874857769470215,
7.672797769470215,
1.0451
],
[
5.5128,
2.13003,
6.577517769470215
],
[
4.95836,
2.10052,
7.424387769470215
],
[
5.50182,
1.20221,
6.06031
],
[
3.56748,
10.779947769470215,
9.921917769470214
],
[
3.10703,
11.550137769470215,
10.369137769470214
],
[
3.60964,
10.941097769470215,
8.903327769470215
],
[
1.20246,
0.156877,
6.25114
],
[
0.183107,
0.174844,
6.00758
],
[
1.69408,
0.672749,
5.51425
],
[
6.440827769470215,
8.903607769470215,
1.00199
],
[
6.08168,
8.850127769470214,
1.98839
],
[
6.05803,
8.160977769470215,
0.425737
],
[
1.63874,
10.054707769470214,
2.87994
],
[
1.27063,
10.315487769470215,
1.94006
],
[
0.919249,
10.061707769470214,
3.5971
],
[
5.47704,
9.255077769470216,
5.37328
],
[
4.95339,
9.008247769470215,
4.49947
],
[
5.14139,
8.654177769470214,
6.17198
],
[
2.12491,
0.408854,
11.463949769470215
],
[
1.45466,
0.952237,
10.970187769470215
],
[
2.43774,
0.919267,
12.300640769470215
],
[
8.838117769470214,
12.231443769470214,
12.120419769470216
],
[
9.098707769470215,
0.460103,
0.397875
],
[
9.114027769470216,
0.170706,
11.211597769470215
],
[
9.016997769470215,
7.235157769470215,
3.68925
],
[
9.682197769470214,
6.528857769470215,
4.0281
],
[
8.851357769470216,
7.874537769470215,
4.47408
],
[
9.645167769470214,
0.44827,
9.709037769470214
],
[
10.140597769470215,
1.31975,
9.762607769470215
],
[
9.347077769470214,
0.355871,
8.726977769470215
],
[
4.02914,
8.827797769470216,
3.03193
],
[
4.04375,
7.996277769470215,
2.42016
],
[
3.1164,
9.321867769470215,
2.97524
],
[
3.38303,
11.071867769470215,
7.272387769470215
],
[
2.55256,
11.645109769470215,
7.024957769470215
],
[
3.7077,
10.489647769470215,
6.512117769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7115405092841767961697823666834895570701194553395675032038822850478769432157602278143954812487941053672971692724691581531079446412524521788554050329358896 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.7329357707458461, -4.9661065752203335, 0.13091508777772573], [0.9582871505065801, 0.3685302846596694, 0.4830159944355114], [0.9371948247480977, 4.535370407952639, -0.4456837920393816], [-0.9296407886725884, -2.194434470688432, -3.1036464051981483], [0.9513488854544477, 0.6487061002960904, 2.3887102285637964], [0.051070400840917726, 1.3056080261850123, 0.6054199992020995], [-0.28869643876200535, 1.6889905344719025, -0.6126401312719748], [0.22871773923571542, 0.41928065802505754, -0.06331340316697108], [-0.027660434370083586, -2.0744371766118026, 0.6212739348462221], [0.24860237323356107, 1.0078306993944628, -0.3162625994556931], [-0.03036635774041522, -0.40198703238261757, -0.18441735051941588], [-0.23188722543984264, -0.13985374137270104, 0.42259498051214806], [-0.5721987188493581, -1.8315155078896748, -1.264112864757603], [-1.397743849661673, 1.0552797595197332, 1.2788089774211508], [1.6487269150912467, 1.0835228346975696, 0.08513901681315078], [-0.8119678133884232, -0.03997481409786076, 0.03730761491935134], [-0.09976401225991434, 0.5242943350800415, -0.29696121336379233], [0.7691066810288754, 0.26574942802677476, -0.2478101100929207], [-4.3914447722774685, 0.5807934946826872, -2.643596068085195], [1.6564630806243745, -2.202322410769575, 2.040925356410003], [2.7513343150978384, 1.546743091656216, 0.5940022167756842], [-1.1142159847219404, 2.291036802292403, -0.7312497723381779], [0.7758324617137862, -1.0627037031255149, 0.5236395363157466], [0.3975977124540123, -1.2409347230678232, 0.10975077751932741], [0.7857281622443899, 0.1862794074027819, 0.2621645132026511], [1.38750557229412, 0.48495870865010854, -0.4698159451738295], [-2.4582489900487934, -0.5061507719687154, -0.007630226898612868], [-0.01879536974881746, 0.6756092230357338, 0.3995157090993611], [0.2817729175231088, -1.240397007526283, -0.8723220465106597], [-0.37792296097399364, 0.39283676170355225, 0.14103237914843203], [0.33387885442305726, 4.005265275891437, 3.6904848633075056], [-1.3930388386731956, -2.1222027950800766, -0.3730609717387119], [0.9375634200789921, -1.9548561784383005, -3.0688423331303887], [1.9236469949506776, 0.3545392731820445, 0.1516396854884452], [-0.07416788519946645, 0.5646403463581914, -0.9270389392780388], [-1.7374369701984171, -0.7900038680827666, 1.0616716361990104], [1.8589043091829673, -1.8456955870899703, -2.1011711791408], [-1.7266436316266938, 1.4771653024303006, 0.2691032118963492], [-0.1505234920981834, 0.36429187199594804, 1.7893655476979704], [-0.9101442638760964, -1.050479347386789, -2.466900139285671], [0.4182550957220392, 0.5330885860336194, 2.1206286761963735], [0.6845422392903542, 0.40204210486146885, 0.37541260994981895], [2.1408623916546548, -0.7295975979726389, 1.8495680062721915], [-1.8684617692922796, 0.7326764530895228, -1.3557586732649567], [-0.05607332358507094, 0.04497773684201397, -0.5664486316874033], [1.7845564627337112, -1.3820546978125383, -0.6267595006530642], [-1.3587030994964553, 0.39069717421810085, -0.2987920480544237], [-0.3894530565659404, 0.7673807875971574, 0.9566132940627531], [-1.6792943090615475, 1.2840560403668262, 2.241024920513501], [2.4965829044618246, -1.033771137858123, -0.7245933743037883], [-0.8864153973978036, -0.32322905120959977, -1.6507997217755714], [-1.7997035626256475, -1.4587615543795196, -0.2712705524420091], [0.5877707874757377, 0.5829443568488482, 0.12048167170558165], [1.3334738332006388, 0.809266226433749, 0.4889091833141664], [1.6671653544672889, -3.8520683835403533, -2.029832805157906], [-1.2617668638868509, 2.943459210807042, 0.04913245668354399], [-0.36417739062258786, 0.9112760683627256, 1.7052390839408653], [-0.17634511277282558, 0.9405035098948333, -0.5708544299955074], [0.2552063006384938, -0.9304733804788443, 0.6343178731442309], [0.07925103163328494, -0.4359095111471901, -0.06887051983216337], [0.11586382267182178, 1.7158546294706276, -2.160358916451147], [-0.616482195544593, -0.19581518543380635, 0.21152255022870256], [0.2697410986395797, -1.6008181949062728, 1.781512298942088], [0.006416073878646275, -0.10780979787099336, 2.5114784922456215], [-0.03776350229743301, -0.43233847285317073, -2.391728373861474], [0.25495782402131434, 0.6176400185251677, 0.14334715782644972], [-0.17988579615724187, 0.4525526744409926, 0.8968401406386326], [0.18211774929619973, -0.5244114183027963, -0.9093637090577317], [0.19810654746727305, -0.06830765307980913, 0.004406795683705311], [-3.001215930950386, 0.41503747530411284, 0.0369133913719205], [1.7102779989349763, -1.001625288588462, -0.9691195168192218], [1.3264965404075884, 0.8003462194261013, 1.3377408662077004], [0.2822004881069464, -0.18624037966186366, 0.7279974605949909], [-0.8006541049377898, -0.7175900630167923, -0.25243880016582454], [0.7051835778204482, 1.0483414944676008, -0.6329562386277499], [-0.40028759108641093, 1.5912433891343298, -0.1714987346339111], [0.3022876327160012, -1.0560603143380982, 0.46668505306905483], [-0.29836794660311217, -0.5725109407767041, -0.4410438272857681], [2.3399775894038815, -1.437526126904337, 0.6067642880559502], [-0.6597466145602962, 0.045214938778483746, 0.39700318986735766], [-1.9424757117359017, 1.428306907216316, -0.9182056605835427], [-1.2339140661181967, -1.3615000875955963, 3.1898500120552358], [2.46372588302432, 1.9945517273678128, -1.685599457427673], [-1.4216808640915297, -0.7459285393390955, -1.1780827145268191], [-2.140528487649021, -0.6168291087971997, 0.9481702927774396], [0.19052389104842388, 0.11828874630754206, -0.0025272760544861952], [2.150896857486301, -0.15489373179789528, -0.516276302529171], [-0.7762964581891476, 1.3349135231989564, -0.026550832331621317], [0.303062983835577, -0.8662510645900439, 0.318289873775613], [0.5199839379164043, -0.6333725345308778, -0.15339940296229226], [1.4735834230971374, 1.2592951069620286, -1.591564283892991], [-1.4051851389300847, -0.7340164055277157, 0.16877720016721218], [-0.07309982602300383, -0.6245132373424364, 1.5716688088560014], [-0.36173685589050025, -0.20897794152083302, -4.898718675901497], [1.451927363303169, 0.33158619146489327, 1.4800967194148267], [-0.9844921103253526, -0.18290220688865644, 3.3405838203128115], [-0.3332851991195342, -0.02485095739384888, -2.474241690993958], [-0.33952660217549296, 0.4512474133280603, 0.7444931857564356], [0.6458874301186617, -0.4191640084438686, 1.6700447344639235], [0.13777269549862708, 0.4026570086017141, 0.5216534579445736], [-0.6268809202914766, -0.1960879459786683, 0.8210786226850045], [0.5344675662127307, -0.17530393937344, -1.219911779959862], [1.101675070640211, -0.15139684621162053, -1.7798080875886582], [-1.0641780844490931, 0.4342183090407328, 1.1786984855501956], [-0.06807869033308876, -0.15268346073722536, 0.5929051036143157], [-0.21529219635983926, -1.732012114210781, -1.8461942748905922], [0.49710500890699777, 0.5564662028436479, 0.036614395512330165], [-0.15810398030920378, 0.6891388398873919, 2.0528808543779586], [0.18786393368406262, -0.025443138316048382, -0.3799086057036008], [-0.18874986340290678, 0.24691073748553805, -0.0957840499693849], [-0.05181756525871922, -0.1791689866490435, 0.0731093661374505], [1.2803614142265656, -0.9240511488899643, 0.8334243980621426], [-0.3702531426004271, 0.9489161562705438, -0.4017038644401774], [-0.7659887981710733, -0.5181322884306164, -0.40022644762563897], [0.10882321821017046, -0.49228291469576574, -0.1580653862098513], [-0.6236112628856592, 0.6519107114670442, -0.029048607750388977], [0.21675443571957614, -0.40158764850055423, 0.04786795787779287], [-0.7987937826206868, -1.261901292772236, 1.6597153923675614], [0.6034165751682963, 0.39960200377094707, -1.9603113893355397], [0.12088105558764503, 0.4229934971110799, -0.10002463084093507], [3.986471250431473, -5.009384003483009, 1.9459491806776257], [-4.008214038538593, 4.284140166830583, -2.6308903702084776], [-0.20157698091803652, 1.1686640197185492, 0.5573334859751644], [0.9284612836137259, -2.3356108188366957, -0.47972031853574854], [-0.04000681684541372, 0.18308303542157764, 0.14028521473063055], [-0.9131147086015405, 2.772413631609348, 0.03329764463247143], [-0.39057445365499127, -0.05878531793732318, 0.6514727334856283], [-0.12985613507414404, 0.33776384921068564, -0.23986839845762367], [0.6147259472032721, -0.4995767658318199, -0.18768874249149628], [-0.2581264429423101, -0.09232705940715993, -0.4857479362997885], [0.08787572873465126, -0.5822245118496894, 0.7200314650320113], [0.12858773349430108, 0.7895702265170083, 0.009141988125159364], [1.7775791699406605, -0.06672312679852839, -1.0353756116514286], [-0.21126279893081334, 0.1832842451080895, -0.34522855512364853], [-1.4150288024727977, 0.4274305176119185, 1.2951616008658955], [0.8956129350075367, -5.573811865473979, 0.9786683040972189], [0.7815175026408772, 3.6771547215760965, -0.5145027085252197], [-2.1223675788750644, 1.144909134746311, -0.41037626211377715], [2.4648706967579224, 0.45670696064095695, 1.327259749563323], [-0.09086004999019968, 0.09409675063701946, 0.26166539176046333], [-2.491383542088383, -0.37665846216824256, -1.627252984754897], [0.9553167057811359, -2.323863468820304, -0.4407185961114493], [-1.0700279091711722, 1.9528050538322639, 0.323503112679159], [-0.06850539363379489, -0.04588751684697483, -0.21432951208385587], [1.3858750800068689, -0.0487603922201234, -0.5733001684263841], [-0.09198534985334243, -0.14132942362097645, 0.6957475373495481], [-1.095647452876171, 0.18038101482533783, -0.1709666564327257], [0.43016159219306416, -0.7615699906159965, 0.4193561116574995], [0.004766024356779466, 0.020242171468813366, -0.09093984003829922], [-0.2761594274543679, 0.7275855011075206, -0.21021728911577015], [0.47122528026254396, 0.09528796401815744, -0.6123972919951501], [-0.3736038909790413, 0.020644460749367318, 0.14229687795418317], [0.09828659544537591, 0.1215185086893097, 0.6803012247772383], [5.072478851300838, -1.093704738661574, 0.33246648384338257], [-0.38824926757939543, 0.07935814110002723, -0.35426217622152495], [-4.487669835719229, 1.1455205693540302, -0.19299564797324606], [0.010172103664618144, -3.0725109407767044, -3.4282357899995315], [-0.1831480816564414, -0.1405172129683112, 1.087386581048476], [0.22351924414540522, 3.109392155944445, 2.013059549394376], [0.06978333532808453, -1.2776901821814948, -1.3287384673025586], [-0.4859430750043797, 1.2111912480724634, 0.8729551631966669], [0.061744487982057644, -0.05436867859007516, 0.5888332093118455], [-2.1973919061669034, 0.4619063230143986, -1.3327236332918773], [2.0785611079021633, -0.31480773200257406, 0.8467675490405248], [0.06959513488854545, -0.1375003685953309, 0.7271605323730774], [-0.6771963511664091, 1.245635397640643, 4.150704320631104], [0.949974241690994, 0.20169449778235704, -3.122093517405505], [-0.36727532596836493, -0.8619710223360099, -0.7502519457497057], [-0.01895156744080359, 0.7585128175774007, -2.0140309065016746], [0.4033985356791608, -0.5091125438628443, 1.6190398134994355], [-0.5561583173319595, -0.10575693869869371, 0.2921265435471533], [-1.9952021897164502, -1.7397049155873328, -0.28648443313507244], [1.0755394934719598, 0.5734042424021661, 1.7660876684480662], [0.8684279452501504, 1.3837805912442562, -1.7724231717237944], [2.188229059882431, -0.6132992664519273, 2.0235189839604657], [-1.5478098499079813, 1.24599965655588, -1.2794594397697883], [-0.28900996161404857, -0.5671207761143287, -0.7902683894378791], [0.22155658241878326, 0.7364187798020165, 0.7229585456008798], [0.12642472936429883, -0.07900775871489454, 0.12946412309869856], [-0.08722483274444809, -0.4994683554403804, -0.41932315489850186], [1.036889020715925, -0.8478820078645235, 1.139523306499593], [-0.09715739280814135, 0.4093832229281907, -0.5469304248126236], [-0.5967861956278523, 0.25145833658564504, -0.5389731020809592], [-0.5305734649522214, -0.15679308185591653, -1.87660555789722], [0.5842929821183563, 0.8249857331924865, 0.514936350090978], [-0.028349317361447184, -0.33510128999692984, 1.3496486636034226], [-0.6050383946242323, -0.11175810432722245, -0.5643671521717637], [-0.4719711437556482, 0.8755266576816134, 0.7689375608182295], [1.1811095326558116, -0.7918121534119785, 0.010107577799633312], [-1.3448439150548208, 1.1059204215689846, 0.06619104859734298], [1.2559387212430595, -0.9892665039643511, 0.10602709739416111], [-0.043789558951836303, -0.07474853125601678, -0.3365188642753936]] | null | [] | null | null | null | -26.494679 | null | 6.691233 | 1.853402 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 8455028938497778745264983527200684264376626390387730964206827165734379980417200169491334134944509047703038834362824068933508591781619506792200304285998991 | PO_8455028938497778745264983 | null | null | null | [
"water_90k_train_42520"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:32 | 4517178726039551849136949250923801170729857867377480724405408798269320328024396394718094066158044271631353343162133199644835682260995383879168642548344307 | CO_4517178726039551849136949 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H6 | CH | AB | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5,
0.5
]
| 2 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
17.662000000000006,
365.38300000000004,
30.539000000000016
],
[
19.015000000000015,
365.187,
30.39500000000001
],
[
19.506,
364.46000000000004,
29.29600000000002
],
[
18.604000000000013,
364.036,
28.345000000000027
],
[
17.235000000000014,
364.26800000000003,
28.465000000000003
],
[
16.719000000000023,
364.88300000000004,
29.644000000000005
],
[
17.30800000000002,
365.898,
31.461000000000013
],
[
19.727000000000004,
365.654,
31.098000000000013
],
[
20.618000000000023,
364.297,
29.289000000000016
],
[
18.893,
363.46400000000006,
27.465000000000003
],
[
16.43900000000002,
363.93600000000004,
27.807000000000016
],
[
15.634000000000015,
364.842,
29.692000000000007
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11187902353914957406614246551929216004281375280287657287351688819581594785130841672185698070547346534299115070130723258429024726140680134051457559883462486 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.6856799413022776, 0.661435908643864, 1.7725400814899228], [1.0820175780945096, 0.12015611096367297, -0.3736615826529497], [1.1563888411883165, 0.6091580935729116, 1.085458263733862], [-0.49453143294253554, -0.7482585822002279, -1.3696551508812462], [-0.8133256318591254, 0.4938951246546045, 1.8428524595282325], [1.1666172315281702, -0.7645253446149523, -1.7288664782927705], [0.16242159326849523, -0.1872501053749005, -0.5083953354044055], [-0.33435533977551246, -0.33147977582465615, -0.11448553631921568], [-1.0268229857782913, -0.09000671277143794, -0.48698752673400253], [0.44707245109824056, -0.011074261985419234, -0.09042321682251744], [0.4189462509952074, -0.36545951262157134, -0.7091184413881386], [-0.07874861451519741, 0.6134030628971072, 0.6807374681923912]] | null | [] | null | null | null | -6,354.072007 | null | 2.533952 | 1.315309 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 9698996308304342729813060643378969022141085226034571174459051709589077605868849165207743287271541622450871319030335380216953319885400463412498579684328207 | PO_9698996308304342729813060 | null | null | null | [
"benzene_10k_test_3285"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 5543970001198964007469749472994989585765735284726034925039186862877862640717405808211534750789647215288497851765744209304197923179847201664486232262088609 | CO_5543970001198964007469749 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C9H8O4 | C9H8O4 | A9B8C4 | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.42857142857142855,
0.38095238095238093,
0.19047619047619047
]
| 3 | 21 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
7.99277218,
5.20470258,
5.56044613
],
[
6.328074770000001,
7.48237477,
5.68234292
],
[
8.437664040000001,
6.52015263,
5.349482640000001
],
[
7.65494884,
7.68421569,
5.443846880000001
],
[
2.0840356900000003,
6.07293708,
5.7412811800000005
],
[
6.59340201,
5.01167911,
5.6953777500000005
],
[
5.78423323,
6.154934170000001,
5.895747930000001
],
[
4.6788793900000005,
3.4716932700000003,
6.095846160000001
],
[
3.6622923800000002,
6.91261262,
4.0585768600000005
],
[
6.83056844,
2.6955341200000005,
5.9591021500000005
],
[
5.90911452,
3.6424828200000006,
5.85803617
],
[
3.42542083,
6.52946107,
5.18550342
],
[
4.34360224,
6.15529008,
6.11907785
],
[
6.37945722,
1.7858861300000002,
6.00123967
],
[
8.77745607,
4.42352506,
5.4431509700000005
],
[
5.66354702,
8.20411441,
6.06348619
],
[
9.54022161,
6.56211473,
5.338065370000001
],
[
8.171221300000001,
8.59263923,
5.680614380000001
],
[
2.1172884200000004,
6.15634525,
6.84184872
],
[
1.2375894800000005,
6.721622010000001,
5.34123049
],
[
2.20874584,
4.98788215,
5.50338669
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8893994805722126503080807504297977217207888856135467702661388203602909216912895395525439100670588218809083198218534075890768521535920251239293461706122950 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.26084940180818156, 0.8235513714271646, -1.2191064879462006], [-1.1337500444432904, -2.3639225207739365, 1.299435039262986], [1.502996239119027, -0.833354383531138, 0.6592811665875701], [0.7877200692077428, -1.5489621189671652, 0.6565772041732464], [0.29521801324603364, 0.9685349081901251, 0.07416889644244794], [-1.4946258269974486, -0.9205640230935455, 0.7964831723265536], [-0.5335434491664015, 1.9524721929379116, -2.1010776053560525], [2.8863700793862987, 0.07821280302263409, -1.153109857671243], [0.07309402068595645, 0.25563656200930707, 0.38506334465513076], [0.18861249213457876, -2.464853989248021, -0.43378676884383066], [-2.5250835464749364, 1.4774680197588639, 1.5769073427009068], [-0.42391721441609664, -0.42212589121323035, -0.8584926644267036], [2.6562460624418684, -0.5581401101569808, 1.032883735004156], [0.45013057357825725, 1.4557071271914142, 0.0969822430388954], [-1.0106308572139022, 0.13530911531465892, 0.31868944340986577], [-0.7534871328274855, 1.5197194773019083, -0.07196245017935096], [-0.3104209769840285, 0.5233672548034471, -0.3065912861929635], [0.04144744190523135, 0.9173144590835806, -0.5597701577137929], [-0.13096155487758174, -0.06945002713793412, -0.23462289842136375], [0.8135519502633961, -1.3634899502846727, 0.08720081364858921], [-1.1181169367590196, 0.43756972336560357, -0.045152224498841285]] | null | [] | null | null | null | -17,637.74777 | null | 3.323491 | 1.736129 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:09 | 10623039821724216472944772894053523154232910502394420314630098456924038320963584807497518298292058833687429224859905917921205843006822684459206336978745975 | PO_1062303982172421647294477 | null | null | null | [
"aspirin_10k_train_6929"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:44 | 9311135564597594280002616267952744325688116194403659759273338727458203517355253189535642333857298842333300237738993676689311788314970771168273533797342307 | CO_9311135564597594280002616 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
-1.57352,
7.11748,
0.30078
],
[
3.90203,
4.04482,
-0.19704
],
[
-1.42415,
5.39317,
9.351
],
[
0.9158,
10.70527,
-1.2452
],
[
2.26165,
0.67997,
-0.57177
],
[
-2.12725,
10.87003,
0.91544
],
[
7.01664,
7.42146,
-3.38434
],
[
2.11553,
7.54916,
-2.1442
],
[
5.20192,
9.98646,
-1.1033
],
[
9.52723,
3.96204,
-1.85267
],
[
6.8999,
1.64027,
-0.50746
],
[
-0.76288,
7.19708,
3.58275
],
[
6.19923,
7.34274,
1.96325
],
[
3.47582,
4.00832,
3.73355
],
[
8.69873,
3.88837,
2.86565
],
[
1.78531,
9.97937,
5.36987
],
[
8.11409,
8.9273,
4.45939
],
[
4.15445,
3.41521,
6.7621
],
[
8.23688,
0.69775,
5.82513
],
[
11.9581,
0.19448,
6.2928
],
[
4.11152,
0.58519,
6.43579
],
[
0.27594,
1.88213,
1.93253
],
[
5.77308,
10.51278,
-5.50444
],
[
-0.0955,
8.10278,
8.14091
],
[
4.43103,
7.12688,
7.12664
],
[
1.71884,
3.1699,
9.05014
],
[
7.18077,
3.51248,
8.3576
],
[
-2.39012,
9.29357,
-2.52645
],
[
3.81468,
9.59115,
-3.86936
],
[
1.23492,
5.28707,
1.11903
],
[
7.25955,
5.19656,
-0.41045
],
[
2.24404,
8.81377,
1.66524
],
[
8.17473,
8.77249,
0.15431
],
[
0.71602,
2.3597,
6.00598
],
[
6.36945,
2.32328,
4.12178
],
[
1.2741,
5.88199,
6.33989
],
[
6.98889,
5.85848,
5.10446
],
[
4.78076,
2.01567,
9.55117
],
[
10.54533,
1.9753,
8.46635
],
[
1.78691,
9.74081,
-3.44214
],
[
7.67992,
8.99726,
-5.22123
],
[
-1.2812,
7.74358,
-1.90188
],
[
4.69803,
7.92267,
-3.11337
],
[
4.35205,
1.77964,
-0.81341
],
[
10.00332,
1.65131,
-2.04219
],
[
1.5616,
5.42097,
-0.85057
],
[
7.49065,
5.37701,
-2.42357
],
[
-1.61254,
11.0915,
-1.56903
],
[
4.90706,
11.1402,
-3.21267
],
[
-0.6997,
5.40788,
1.73109
],
[
5.53012,
5.87687,
0.16017
],
[
2.07394,
3.66707,
1.92034
],
[
8.17716,
3.69342,
0.44271
],
[
2.8192,
9.17509,
-0.25075
],
[
8.42567,
8.79801,
-1.7841
],
[
4.96051,
2.17054,
2.65497
],
[
11.62419,
1.35753,
1.84671
],
[
2.65992,
6.73357,
2.05369
],
[
8.50237,
6.7359,
0.74584
],
[
0.11926,
9.01659,
1.73351
],
[
6.26201,
9.46938,
0.86548
],
[
2.67623,
2.16569,
5.33714
],
[
8.21705,
1.7007,
3.59544
],
[
0.03676,
4.36192,
5.40468
],
[
5.98164,
4.48576,
4.05625
],
[
-2.39313,
9.62921,
4.10877
],
[
3.30554,
9.48355,
3.20498
],
[
0.03158,
2.21108,
7.90877
],
[
6.05261,
1.8323,
6.07997
],
[
0.4391,
7.67459,
5.67067
],
[
5.98095,
7.45597,
4.34349
],
[
3.20983,
5.49347,
6.02155
],
[
8.92597,
5.75015,
4.55821
],
[
3.64582,
0.50573,
8.79393
],
[
10.09645,
0.12926,
7.57664
],
[
1.06323,
5.73787,
8.31257
],
[
6.49264,
5.72918,
7.09199
],
[
-1.91735,
9.66196,
7.92468
],
[
3.8117,
9.43232,
6.51289
],
[
3.96289,
3.83234,
9.23322
],
[
9.53965,
3.48298,
7.56973
],
[
0.43545,
2.19299,
10.97999
],
[
6.6966,
1.52406,
9.26089
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6946106427566229991908785978106579663947943578571061090171463260025056158313593466492466010725550545999064233106071729486550238089824551573347844156993483 | 1 | VASP | DFT-PBE | null | [[-0.042228, 0.37077, 0.457853], [-0.290206, 0.133886, -0.093978], [0.05379, 0.045148, -0.206568], [0.197909, -0.050398, 0.008508], [-0.063712, 0.125069, 0.141992], [-7.92E-4, -0.035145, -0.117457], [0.058686, 0.444064, -0.281415], [0.172823, 0.041409, 0.150419], [-0.313078, -0.136504, -0.130396], [-0.080982, 5.3E-5, -0.112518], [-0.245726, 0.04791, -0.064876], [0.018048, 0.290202, -0.173421], [-0.059754, -0.120377, 0.002675], [0.020706, 0.168234, 0.352873], [0.132382, 0.38385, 0.086014], [0.114325, -0.188233, -0.099573], [-0.88023, -0.255939, 0.056506], [0.110396, 0.266253, 0.275971], [0.234581, -0.283328, 0.424767], [0.47323, -0.029805, -0.371483], [-0.26412, -0.689813, 0.010935], [-0.033488, -0.084732, 0.133436], [0.41356, 0.236318, -0.312201], [0.279195, -0.068785, -0.117964], [0.189524, 0.15748, -0.202886], [-0.008122, 0.29774, 0.316856], [0.250216, 0.70194, -0.446709], [0.074726, 1.472296, 0.062928], [-1.31958, -0.597196, -0.692613], [0.88693, 1.126763, -0.293693], [0.550375, 2.108539, -0.145305], [-1.353792, -0.898218, -0.450255], [-0.676249, 0.522387, 2.21885], [-1.012808, 0.376996, -0.732557], [-0.3052, 0.307901, -0.383425], [-0.678994, 0.117815, -0.588266], [0.614654, 1.489282, 1.282119], [-1.159892, -0.702544, 1.900237], [-0.235882, -1.169813, -1.081196], [0.175624, -0.311755, 0.317057], [0.032649, -0.082831, 0.116088], [0.623743, -0.77714, -0.079465], [-0.487428, -0.475627, 0.827881], [0.717481, 0.056237, 0.249382], [0.27264, 0.34579, 0.998852], [-0.166028, -0.043775, -0.346096], [0.640218, -0.85386, 0.453034], [-0.356415, -0.763439, -0.423002], [0.050826, 0.61406, -0.022082], [-0.250555, 0.3478, 0.238624], [-1.720664, -0.234906, 0.242913], [0.144478, -0.906715, -0.210088], [0.427623, -1.407949, 0.012575], [-0.10577, 0.569256, 0.065358], [0.320356, 0.37171, -1.464424], [0.180243, -0.764522, 0.457533], [-0.043043, 0.044934, 0.08652], [-0.941288, -0.463801, 0.278992], [0.138679, -0.077983, 0.008251], [0.966111, 0.315734, 0.299929], [1.558784, -0.656088, -0.345841], [-0.452409, -0.406287, 0.355272], [-0.046828, 0.025649, 0.196385], [0.441211, 0.382212, -0.142971], [-0.815686, -1.263373, -1.676352], [-0.467711, -0.319181, -0.319777], [0.141244, 0.675292, -0.104014], [0.369994, -0.035215, -0.982916], [0.195114, 0.041951, -0.027759], [0.226901, -0.795343, 0.113037], [0.305547, 0.200096, -0.016147], [0.138586, 0.17891, -1.07686], [0.486457, -0.029382, 0.161147], [-0.522203, -0.205493, -0.555536], [-0.879567, 0.022847, 0.135838], [-0.670486, 0.253351, 1.580643], [0.347441, -0.458468, -0.070871], [0.547132, 0.032943, -0.25861], [0.596685, -0.163458, 0.279514], [0.593512, 0.498678, -1.099338], [-0.406197, 0.287944, 0.107795], [1.493832, 0.229689, 0.558356], [0.367989, 0.081052, 0.287976]] | null | [] | null | null | null | -358.295605 | null | 2.377708 | 0.820088 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:46 | 10902707912080090721748836607085075785816243185812982933071490143589711956778608565755387065921546027673220156319439929187753638491368397215317218408754660 | PO_1090270791208009072174883 | null | null | []
| [
"lips_561",
"lips_20k_train_4573"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:27 | 2188048824721685290402814438506483404892999676945227095524476979511479504900003383304847111813855897391547984475714079995974198370756546390171034386560297 | CO_2188048824721685290402814 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H12N2O2 | C3H6NO | A6B3CD | [
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
]
| 4 | 22 | [
[
32.92599868774414,
0,
0
],
[
0,
32.92599868774414,
0
],
[
0,
0,
32.92599868774414
]
]
| [
[
2.7502858638763428,
11.887450218200684,
14.940804481506348
],
[
3.7255642414093018,
11.400689125061035,
14.942245483398438
],
[
4.177392959594727,
11.153129577636719,
15.902807235717773
],
[
3.5359792709350586,
10.582181930541992,
14.24783706665039
],
[
4.629429817199707,
12.351693153381348,
14.170743942260742
],
[
5.491633415222168,
12.98719310760498,
14.773468017578125
],
[
4.401674747467041,
12.447279930114746,
12.858734130859375
],
[
3.6790719032287598,
11.827820777893066,
12.520642280578613
],
[
4.809086799621582,
13.48013973236084,
11.927603721618652
],
[
5.797937393188477,
13.760165214538574,
12.290844917297363
],
[
4.955629348754883,
12.79749870300293,
10.570639610290527
],
[
5.835981369018555,
12.162619590759277,
10.470293998718262
],
[
4.149770259857178,
12.102980613708496,
10.333203315734863
],
[
5.115029335021973,
13.545991897583008,
9.794449806213379
],
[
3.9817848205566406,
14.755796432495117,
11.99854850769043
],
[
4.506409645080566,
15.812182426452637,
11.652983665466309
],
[
2.7185511589050293,
14.697737693786621,
12.426664352416992
],
[
2.3936562538146973,
13.773374557495117,
12.671889305114746
],
[
1.9255543947219849,
15.881346702575684,
12.691082000732422
],
[
1.1411957740783691,
15.539708137512207,
13.366498947143555
],
[
1.4842538833618164,
16.272960662841797,
11.774568557739258
],
[
2.4665238857269287,
16.636993408203125,
13.260709762573242
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6146810429291812008911721384709514515421807605987646931220215013230510103259647770928291307765655792105770365588825856731022311395758723867482479479026689 | 1 | GROMACS | AMBER-03 | null | [[0.2757842242717743, 0.050240904092788696, 3.7062699794769287], [-0.5619242787361145, 3.0282795429229736, -8.092013359069824], [-1.2975462675094604, -0.6586609482765198, 0.1602623015642166], [1.4604953527450562, -2.5690786838531494, 2.764204502105713], [1.3894188404083252, 0.2504843473434448, 1.8231114149093628], [0.06458155065774918, 0.604917585849762, -0.6357842683792114], [-5.5128679275512695, -2.1244213581085205, 0.7713348269462585], [-0.05466913804411888, -0.4494870901107788, -0.591238260269165], [5.877417087554932, -3.5749645233154297, 5.85821533203125], [0.7301987409591675, 0.9361777305603027, -1.5588152408599854], [1.2669486999511719, -0.717218279838562, -5.059253215789795], [0.8069875240325928, 0.5724125504493713, 2.755624771118164], [-1.8520984649658203, 1.89643394947052, 0.14867539703845978], [-1.5670547485351562, 0.07394428551197052, 0.07671897858381271], [-1.2977867126464844, 1.5507229566574097, -2.697235584259033], [-0.02708558551967144, 0.44469892978668213, 0.49547824263572693], [5.105465888977051, -0.6199727654457092, -0.9193114042282104], [-2.5791125297546387, 0.6287133097648621, 0.9976613521575928], [-3.4225456714630127, -2.215883255004883, 2.593905448913574], [-1.1327992677688599, 0.858299195766449, -0.9021555781364441], [0.25197720527648926, 0.43334871530532837, -0.08025485277175903], [1.1498215198516846, 0.32031524181365967, -1.1680101156234741]] | null | [] | null | null | null | null | null | 9.035657 | 3.271763 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:27 | 11539299539193231144243188958103290609248351625625693159111853204668181623741474826068125123594195880324529826831137961593600869731074909115712813923223982 | PO_1153929953919323114424318 | null | null | null | [
"ala_40k_test_4027"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 5181343126600724722811497284035082417031377338892638470658392236986907793387882984433569327569323791676726287229009372268396203937182461134675300415562589 | CO_5181343126600724722811497 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
7.1870677694702145,
11.050527769470214,
9.572347769470214
],
[
7.520507769470215,
10.948437769470214,
10.491307769470215
],
[
6.420137769470215,
11.759494769470216,
9.463407769470216
],
[
9.392337769470215,
9.199487769470215,
0.595448
],
[
9.337507769470214,
9.618187769470214,
12.111623769470215
],
[
9.974147769470214,
8.386327769470215,
0.64346
],
[
6.539057769470215,
4.81083,
7.763367769470215
],
[
7.4006577694702145,
5.28857,
7.540847769470215
],
[
5.77776,
5.43018,
7.979797769470215
],
[
5.51121,
0.993212,
2.36357
],
[
6.3781577694702145,
0.932777,
1.77197
],
[
5.26814,
1.88104,
2.85967
],
[
4.26195,
8.994767769470215,
1.18104
],
[
3.93997,
9.850447769470215,
0.702109
],
[
5.1483,
8.663297769470216,
0.766041
],
[
11.485345769470214,
2.98377,
8.236967769470215
],
[
11.584563769470215,
2.52975,
7.323207769470215
],
[
12.358138269470215,
2.79981,
8.771607769470215
],
[
8.884567769470214,
6.316557769470215,
7.090477769470215
],
[
8.761677769470214,
7.227967769470215,
7.477147769470215
],
[
9.763247769470215,
5.99757,
7.471757769470215
],
[
9.220297769470214,
10.519607769470214,
4.75271
],
[
9.543277769470215,
9.551517769470214,
4.66443
],
[
9.983847769470215,
11.115067769470215,
4.4267
],
[
10.255977769470215,
0.842923,
10.970087769470215
],
[
9.876597769470216,
1.7413,
10.755567769470215
],
[
10.626437769470215,
0.920904,
11.935236769470215
],
[
8.732737769470216,
5.75507,
11.183107769470215
],
[
9.026867769470215,
5.95835,
12.131624769470214
],
[
7.747367769470215,
5.89664,
11.094817769470215
],
[
10.114667769470215,
7.603207769470215,
5.0456
],
[
9.949547769470215,
6.921387769470215,
5.78473
],
[
11.109317769470215,
7.761517769470215,
4.89084
],
[
5.10337,
0.340272,
9.312807769470215
],
[
4.20027,
0.489013,
9.688807769470214
],
[
5.65369,
1.23814,
9.329527769470214
],
[
2.19157,
5.87947,
9.626427769470215
],
[
1.80413,
6.802357769470214,
9.541197769470216
],
[
2.70166,
5.87759,
10.481327769470216
],
[
2.92566,
4.63118,
4.95993
],
[
2.68749,
5.56588,
5.3262
],
[
2.58919,
3.94903,
5.61371
],
[
11.488296769470216,
11.729131769470214,
3.61324
],
[
12.377045769470215,
11.257727769470215,
3.4622
],
[
11.702482769470215,
0.254547,
3.5979
],
[
10.036067769470215,
6.254537769470215,
1.13857
],
[
10.931627769470214,
5.76931,
1.29697
],
[
9.513127769470215,
6.45741,
2.00541
],
[
4.58654,
6.7963977694702145,
8.403447769470215
],
[
5.09884,
6.966467769470215,
9.252557769470215
],
[
3.75485,
6.196107769470215,
8.596957769470215
],
[
2.67049,
2.10967,
6.168947769470215
],
[
2.69909,
2.53426,
7.0897277694702145
],
[
3.59597,
1.6642,
6.06627
],
[
1.47932,
10.806347769470214,
2.535
],
[
1.23873,
9.803987769470215,
2.64614
],
[
2.49979,
10.965087769470214,
2.67987
],
[
3.92233,
11.344327769470215,
11.965099769470214
],
[
4.29842,
10.932837769470215,
11.132647769470214
],
[
3.24981,
11.931872769470214,
11.545399769470215
],
[
0.277472,
11.059597769470216,
8.154367769470216
],
[
0.751836,
11.161737769470214,
7.255017769470215
],
[
11.766493769470214,
10.719847769470215,
8.121987769470215
],
[
12.005989769470215,
8.395227769470214,
7.713037769470215
],
[
11.878037769470215,
7.4123177694702145,
7.965907769470215
],
[
12.326921769470214,
8.549137769470214,
6.739897769470215
],
[
0.265063,
4.91529,
1.41495
],
[
0.169968,
5.29189,
0.409583
],
[
0.781584,
4.06531,
1.51949
],
[
5.2948,
8.932617769470214,
6.550167769470215
],
[
5.78972,
8.477097769470214,
7.354427769470215
],
[
5.56529,
8.437527769470215,
5.68215
],
[
12.069344769470215,
4.90668,
5.02327
],
[
11.195827769470215,
4.70296,
4.58894
],
[
0.298633,
4.36168,
4.53857
],
[
4.94212,
3.0144,
4.1528
],
[
4.1636,
3.57283,
4.38035
],
[
5.10739,
2.3173,
4.89277
],
[
9.705767769470215,
10.496457769470215,
10.788377769470214
],
[
9.874547769470215,
11.442777769470215,
11.078097769470215
],
[
9.752217769470215,
10.551887769470214,
9.795857769470215
],
[
9.839167769470215,
3.89951,
4.10993
],
[
8.904217769470215,
4.07202,
4.51132
],
[
9.699047769470216,
3.84266,
3.11565
],
[
6.481167769470215,
11.156347769470216,
5.63761
],
[
7.3880577694702145,
10.919847769470215,
5.14671
],
[
5.9803077694702145,
10.309147769470215,
6.120577769470215
],
[
6.855227769470215,
11.244647769470214,
12.241673769470214
],
[
5.8138,
11.344397769470214,
12.341262769470214
],
[
7.386717769470215,
11.905076769470215,
0.380038
],
[
5.682827769470215,
8.245657769470215,
3.88047
],
[
6.464957769470215,
7.717067769470215,
3.49359
],
[
5.22395,
8.807367769470215,
3.22277
],
[
8.349647769470215,
6.604467769470215,
3.28679
],
[
8.025177769470215,
5.68764,
3.66156
],
[
8.987057769470216,
7.062017769470215,
3.94128
],
[
5.52617,
6.539307769470215,
11.018457769470215
],
[
5.26178,
5.6854,
11.540838769470215
],
[
5.89785,
7.229947769470215,
11.676121769470214
],
[
1.58958,
8.620777769470216,
9.571947769470215
],
[
0.739072,
8.701257769470214,
8.984227769470214
],
[
1.82349,
9.529687769470215,
9.889677769470214
],
[
4.19095,
11.577962769470215,
4.12002
],
[
4.60773,
12.395551069470216,
3.62514
],
[
4.94091,
11.008887769470215,
4.42512
],
[
1.2345,
2.25716,
1.70033
],
[
0.869237,
1.57155,
1.03502
],
[
1.22638,
1.87917,
2.63679
],
[
8.381327769470214,
0.474914,
6.879247769470215
],
[
7.763697769470215,
12.292152769470215,
6.3557777694702144
],
[
7.903177769470215,
0.907566,
7.659507769470215
],
[
0.655083,
0.0606654,
0.391112
],
[
0.229895,
11.997569769470214,
12.026457769470214
],
[
0.810178,
11.826277769470215,
1.14626
],
[
8.250627769470215,
3.49288,
1.46895
],
[
7.307337769470215,
3.91921,
1.46381
],
[
8.896867769470216,
4.05708,
0.962763
],
[
7.262297769470215,
4.41893,
4.6941
],
[
6.5214577694702145,
3.79837,
4.36222
],
[
6.895617769470215,
4.77791,
5.60804
],
[
7.854967769470215,
0.936395,
1.09149
],
[
7.896447769470215,
1.97431,
1.22907
],
[
8.829667769470214,
0.558373,
1.1083
],
[
4.36454,
5.76053,
2.89038
],
[
3.84324,
5.36855,
3.70108
],
[
4.63244,
6.731567769470215,
3.12319
],
[
6.6521577694702145,
8.552927769470216,
0.0550943
],
[
7.5731177694702145,
8.755137769470215,
0.450682
],
[
6.394177769470215,
9.363767769470215,
11.957030769470215
],
[
2.68383,
6.672127769470215,
0.0918306
],
[
3.13516,
5.77579,
0.359782
],
[
3.34824,
7.389497769470215,
12.255117769470214
],
[
4.62638,
4.61821,
0.47136
],
[
4.0776,
3.78393,
0.401158
],
[
4.66655,
4.92816,
1.46001
],
[
11.506731769470214,
5.75434,
7.713657769470215
],
[
11.614441769470215,
4.84396,
8.131117769470215
],
[
11.642534769470215,
5.68693,
6.7088877694702145
],
[
10.092887769470215,
10.721527769470216,
7.615177769470215
],
[
9.649087769470215,
11.582216769470215,
7.366927769470215
],
[
10.102627769470214,
10.009357769470215,
6.8427077694702145
],
[
0.608046,
1.66728,
4.31917
],
[
1.51287,
1.76343,
4.78638
],
[
12.239939769470215,
1.86184,
4.94423
],
[
0.327661,
8.661007769470215,
4.99801
],
[
0.734666,
9.574517769470216,
5.28835
],
[
0.750723,
8.335507769470215,
4.08131
],
[
1.54505,
11.142987769470215,
5.61167
],
[
2.57012,
11.093087769470214,
5.57921
],
[
1.18921,
11.780828769470215,
4.90008
],
[
6.569657769470215,
2.36489,
8.742677769470214
],
[
6.588217769470215,
3.19599,
8.132927769470214
],
[
7.175567769470215,
2.54707,
9.521627769470214
],
[
10.146557769470215,
11.896983769470214,
1.00693
],
[
9.802187769470216,
11.038257769470215,
0.612548
],
[
10.424567769470215,
11.752723769470215,
1.94049
],
[
5.2322,
0.98073,
6.431337769470215
],
[
5.61293,
0.148048,
5.985837769470215
],
[
5.59603,
1.09859,
7.367407769470215
],
[
2.21257,
6.952097769470215,
5.85704
],
[
2.87227,
7.533957769470215,
6.35449
],
[
1.37603,
7.480477769470215,
5.58375
],
[
9.162057769470215,
3.3023,
9.919977769470215
],
[
8.949277769470214,
4.23365,
10.309067769470214
],
[
9.911237769470215,
3.33198,
9.241087769470216
],
[
8.318877769470216,
8.732327769470215,
8.293837769470215
],
[
9.184957769470214,
9.242977769470215,
8.184607769470215
],
[
7.731247769470214,
9.401447769470215,
8.819687769470214
],
[
0.507222,
0.494646,
9.854197769470215
],
[
0.478222,
12.246740769470215,
9.146747769470215
],
[
12.020209769470215,
0.959913,
9.943587769470215
],
[
2.1087,
3.2447,
8.640337769470214
],
[
2.61544,
2.79481,
9.425197769470214
],
[
2.13161,
4.25626,
8.753047769470214
],
[
10.587277769470216,
1.8761,
5.73274
],
[
9.868507769470215,
1.28428,
6.146077769470215
],
[
10.180297769470215,
2.53145,
5.07916
],
[
3.60194,
2.10522,
0.808464
],
[
4.32931,
1.47229,
1.19876
],
[
2.64387,
1.96774,
1.13066
],
[
11.966488769470216,
5.44509,
11.213767769470214
],
[
0.279694,
5.65245,
10.584267769470214
],
[
11.130207769470214,
5.96951,
11.136977769470215
],
[
4.36773,
9.800477769470215,
9.832587769470216
],
[
4.75703,
10.194397769470214,
8.976807769470215
],
[
3.80286,
9.037627769470214,
9.647787769470215
],
[
1.57515,
7.9662077694702145,
2.58465
],
[
1.29085,
7.027187769470215,
2.29868
],
[
2.36845,
8.322157769470214,
2.07859
],
[
2.85701,
1.50123,
10.690897769470215
],
[
1.88232,
1.20226,
10.554867769470215
],
[
3.09153,
1.76678,
11.657050769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12844756579557695326849400159492292033007617253000614340971623547387369022351035874011231062134394605406081038450091722047794922701857197002932134496264018 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-2.7167600730599313, 1.416169279790742, -4.572923767547306], [0.710630115886372, 0.14088060460041665, 3.340462400674399], [1.8117631345693852, -1.7229056413298571, 0.6860166206139324], [-1.2740432566134674, 0.9458329647380024, 1.058983058491309], [0.39795243125480256, -0.09087132467090943, -0.824222524036752], [0.7914522309123992, -1.200042323416818, -0.19667726486653378], [0.1913881386889801, -1.5577185596855576, -0.6276311202002383], [0.8003332101791286, 0.8497943671695174, -0.03162114297509336], [-0.788004780464621, 1.170246811433567, 0.24031201377939437], [0.19051044815988538, 0.3547331109619384, -0.1739349329503411], [-1.692104080914047, 0.9343154447514627, 1.8092176585783841], [1.4088450737450846, -1.3851639078390252, -1.2556568542253166], [0.2387643470312031, 0.6959296668071665, -0.8862072494462396], [0.3942352557531226, -0.8485801707853943, 0.5216577943602313], [-0.7711404599722816, 0.396060886744965, 0.598681209270216], [2.4646495395593857, -0.7772244511398703, 0.7019269296616035], [-0.7257295152060752, 0.38340809313927005, 0.35455922069406937], [-1.7077195136970023, 0.57282316270405, -0.9383006107407812], [0.11117615734597484, -1.5013798474622428, -0.46961213363792315], [-1.212440135781847, 2.188953241297247, 0.7241553963223726], [0.7990106034035659, -0.947905771422327, 0.20685916883053806], [0.8408960422401577, -0.8352890567949032, -0.19072033067771238], [-0.726011382223818, 0.36938369126108167, 0.16614803135401976], [-0.2774833351546279, 0.28973370938729914, -0.007034576843887302], [1.6674081937441134, -0.5467873230959233, 2.7110360043919215], [-1.1091727333121715, 1.5042115268866443, -1.2093656170806208], [-0.5777970314632974, -0.9352651197804732, -1.673344746779344], [0.8941775814248768, -0.6328521646519679, -0.1329180781699632], [0.6097607512753399, 0.31320022271830816, 0.4826950996768503], [-1.4704525309923626, 0.39392346746734247, -0.43954776388390204], [0.23421544700639882, 0.3371537155276637, -0.40286298834544926], [-0.2937843552530472, 0.08161524544979905, 0.04757524982090603], [0.09718167673582383, 0.06162263470207957, 0.09707239906125274], [3.5046954708740303, 1.411295148591619, -0.5632223384381618], [-2.4489343692163055, 0.5593629285029132, 0.9760491090400389], [-1.3186693101456515, -2.24151059906715, -0.3880944575404197], [-0.25523318641557086, -0.9564181553581619, -1.0598416687915104], [-0.6938785422011299, 1.509649392121253, -0.6093487917878695], [0.961010419539542, -0.40791361166183593, 1.7542102259619472], [0.43251236312103974, 1.292837282073431, -0.4329130479278004], [-0.0513440286689112, -0.19816422179551893, -0.3521000393746542], [-0.42589542646913425, -1.2850794344620156, 0.6245045645111212], [0.0922143126000628, -1.8694678177248387, -0.10943508645945538], [-0.20491818918220406, -0.5603819861824452, -0.2758285589396943], [-0.015670938903372515, 2.516231203806332, 0.21679693259302046], [0.25895990203169744, -0.4004870662066597, 0.5629317985891038], [-0.8222668005751822, 0.5405558937959769, 0.13952200557489597], [0.48772967825530383, -0.216589651924588, -0.6817192326972679], [-2.3076149193513413, -1.8966267889882795, -0.5489555309247146], [0.6355494151909844, 0.13750427136942273, 1.2474133280602517], [1.7121556669147096, 1.5854109100748812, -0.4768539477860863], [2.0447110472790726, -0.5451308123147266, -0.30039825641399237], [-1.0443736741409126, 0.28949043646890876, 0.6760211825232041], [-1.163802897766399, -0.014562290876354913, -0.2012248639666408], [1.659667691795328, -1.1710143570049591, 0.6118812585318978], [0.5449096551161898, 1.4323744651031287, -0.3702817629437671], [-2.1895950308145697, -0.27313130840067784, -0.21938794094842612], [0.8819835805957541, -0.5771075413737418, 1.0410606525785195], [1.375250861645791, -1.7492797213592755, -0.9979349988638591], [-2.2161902680425243, 2.1793133892904413, 0.21177146048744783], [1.6130598963076288, 0.4563557109726927, 0.344741575645302], [-0.5132668300628086, -0.24200885322620652, -0.13601774808200334], [-0.7442069823230352, -0.2811012067377492, -0.7271084953851864], [0.4239869699382321, 0.359468043218453, -1.1044894044019822], [-0.012281639789562421, -0.09814652921963599, -0.5242856622487263], [-0.5886857711794877, -0.6244048269509967, 1.4832059294413134], [-1.947618700705795, 4.11273466513331, -4.281919922013901], [0.7520819131572054, -2.440751552870447, 4.541441389873255], [0.8979459266313162, -1.6559166922515192, -0.31719926523773095], [2.4104660259178887, -1.9825008282553906, 1.1557415010589527], [-1.7171685634148752, 1.2801185749497408, -2.061553685693124], [-0.7490507586125551, 0.8619753587516674, 0.7430448229268031], [0.7345584574849136, 1.5191721609053046, 1.6244559966557561], [-2.3733072801480626, -0.4092210409825971, -0.5857326721166739], [1.92050309359893, -0.8535887308699024, -0.7023215434864436], [3.224099022918824, -3.1543911412231815, 0.16363291027262178], [-2.7766373004598335, 2.0800875262136325, 0.6477304067731343], [-0.13157899301490164, 0.6410219717508538, -0.6781243441171317], [0.03087467238379707, -0.3651383403323082, 0.7932301613320082], [0.20457951511934683, 1.3981861640587463, 0.9211891145559596], [-0.05904420195208088, -0.6518673473104684, -2.06529167598996], [-1.6928542808228089, 0.2390054517417647, 0.5198798639406224], [0.7840889971258236, -0.11578099713276198, 0.14260953352309488], [0.3219446048918238, -0.27967149049544415, -1.0580724112032165], [0.052387803917691364, -5.034275029357534, 1.2345341735572313], [-2.8309335609084267, 0.15660141228385135, 1.6617535077266254], [3.2791758381857825, 4.674742807187349, -2.9905093206918143], [-2.721807660885357, 0.20970255657721507, 0.5724632402044707], [2.9943557213800904, 0.13717990747823552, -0.10450848463087561], [-0.6948282172301404, -0.042025548426488216, -0.3534226461502169], [1.6027305542112666, -2.3601809499525594, 2.487623869713259], [-0.001282997954946376, 0.2738554898154942, -0.08573917674016024], [-1.4465285258094787, 1.9324455823199131, -2.5884368609207424], [-0.7559543323394269, -1.9784072518746325, 0.415083874951649], [0.4155040736288687, 1.9036517823535635, -0.5311328625720496], [0.058442741100374146, 0.12795201495889943, 0.19961778832394067], [-0.27090412531894337, -1.2533802360050859, 1.2263903849522906], [0.23122071835327215, 1.045128210465332, -0.708271105768647], [0.14147252533767668, 0.14600971704020552, -0.4045216673344747], [-1.7785808819575621, -1.623055334398357, -1.4678680272604434], [1.1240162841080774, -0.33997065113882946, 0.5580576673899807], [0.6343699101321219, 1.909020264937651, 0.7946221507580922], [-0.8980066364505224, 3.1493175349038096, -2.154058104500679], [-1.1120911410497247, -1.654628776801217, 0.7368957855243508], [1.7373502418852653, -1.5357719600425317, 1.086129020507777], [-0.41001850782202653, 0.5634348228053834, -0.6800323670064682], [-0.1325065523240586, -0.2834862353494197, -0.004028694929689356], [-0.3546628610282856, -0.08359265098965678, 1.0594427185510127], [0.29242228709500045, -0.37794941310950486, -0.5833736619989488], [0.09695791768789255, 0.2336825015220819, 0.31400159233182945], [-0.20138444406283987, 0.1886614005234921, 0.32858712639610904], [-1.122234017272811, -2.3836886592323157, -1.6228341771998203], [1.0509173253682051, 1.6573607186654942, 1.6944023812125657], [0.16853522817351907, 0.580004267033007, -0.1839407784386475], [-2.8204047436918165, 0.1805683479817454, 0.8880068619441366], [1.5567168476686561, -0.7034620208043878, 0.07779312868920561], [1.2430639031556965, 1.0043355483744512, -0.9849907981259747], [-1.8765882122345898, 0.7532353997221225, 2.966919219514564], [0.254861555593716, -0.01764101590076893, -0.6289927547167192], [1.6232244546090027, -0.6199253095767138, -2.3313524586609495], [2.3253291773125673, 1.3840971495872598, 0.4297838903892887], [0.0661338079106629, -2.055526067929084, -0.3002018167847039], [-2.0962189924598404, 0.44391019803543025, -0.12092311881952357], [-0.4029033170110648, 1.1960484845961843, 2.1671584162022364], [0.7021610961071129, 0.30995398195704177, -1.612266332242291], [-0.29911684558717666, -1.4778417832728836, -0.5559328237177652], [0.45958634063759185, -0.7647876110339228, 0.47408731459654857], [-0.03520154792693313, -0.3834874495458038, 0.11748260663679744], [-0.22172570262942898, 0.8021241498457102, -0.59705938981428], [0.6402630990107768, -1.6946322112424177, -0.01633922392036259], [-0.5484048061362016, 1.8681191924553304, -0.3734013803678321], [-0.047379677474749055, -0.20126389170755907, 0.3208852185466763], [1.0074794497261987, 2.0580021612695636, 0.9745790641321184], [-0.7702688404251075, -1.8249371653371218, 0.0025752454844903756], [-0.14475475834890106, -0.12349808243699621, -1.0193742378749482], [-0.35783451544024153, 1.0597766225566465, -0.1997097203358814], [0.08900970142910915, -1.1702641570961971, 0.45644677570150194], [0.4085024969081356, -0.3201536652252421, -0.4658047606905655], [1.0128089045693678, -3.964563678529365, -1.2009833256145135], [-1.0335629899065588, 1.5210281468067501, -0.7368264028738293], [-0.1730546405718518, 2.547453396540928, 1.9931640743573866], [-1.3145236967770024, 0.008451890937411645, 0.7126508855828056], [-0.36399049110774606, 0.1703868776593069, 0.5308943597108825], [1.5968330289169541, -0.3669370855470735, -0.9283008362343954], [2.034533479730726, 0.5047327640486858, -2.404811339900401], [-0.6470842808401546, -1.3809879395607731, -0.5626846228966216], [-1.3335952528390513, 1.0267157895832357, 2.8293334235307794], [0.48831075795341994, -0.2312189837870091, -0.26698313828135706], [-0.7268786653553345, 0.21587891339831017, -0.06820444638715865], [0.23453981089758602, -0.01623024979488754, 0.37509821981464425], [-0.21379049561761831, 0.45633402889440483, -1.2477732505598313], [-0.27245179206713466, -0.38194975655362495, 0.4421929774350275], [1.0027744387377215, 0.102929162048384, 0.9909360239925206], [-0.6134336953373124, 1.6240050094273677, -2.138399307561148], [-0.3649965395403052, -1.1857971979816586, -0.3075043407520732], [1.0477994425104031, -0.4367681214473915, 2.940640540629613], [-0.5849434444669939, 0.8728077250643091, -1.0015775880162288], [0.18497544721454676, -0.4889265289767967, 0.04728731182124254], [0.11179539750187766, -0.013554030871810348, 0.6621359795876242], [-0.5688770244556498, 0.21888188124118624, -0.13844614085024967], [0.40000659135179956, 0.2727514383890736, 0.31200944297873595], [0.5279542698950414, -0.3349924459639245, 0.16067417386945307], [-0.9478667436814088, 0.6167553897310207, 1.0468324218187621], [0.4497556863418518, -0.7399659678099193, -0.39619141285625825], [0.6377436415137213, 0.023281088197490776, -0.5531098171246789], [-1.084953851864572, 1.5272118755344632, 1.1089949402702108], [0.7633739395295509, -0.1677607443370748, -0.4012294605672379], [0.16899792372418315, -1.2433631158360696, -0.6688877787664805], [-2.165384822198285, 4.213287471401339, 3.1367983029003685], [-0.07327111444147834, -2.5208494864816577, -2.3760912590002308], [2.0354961640067093, -1.3218565756539749, -0.08831370671606711], [1.0949102622143818, -0.4543826418484926, 1.180307295759159], [-0.9563531091232981, 0.26097980444499946, -1.2114210781023151], [-0.2077524704560001, 0.2126994534381705, 0.08331902316166331], [0.7701994577745861, -0.8293741858379603, 0.5004180304693909], [-0.22868781796767806, -0.06028875324580712, 0.1550481081953052], [-0.2459354776041477, 0.8038847346026889, -0.5388256639486013], [2.435695292213705, -0.49709199966002504, -1.0428169009198405], [-1.670174826933651, 0.7988805109338384, -0.11771894129013569], [-0.18398110710426305, -0.09359416006230561, 0.7850776998957525], [1.5730781439447161, -2.210739393560943, 1.8001718955166666], [0.31165689238577443, 0.6687056493088621, -0.9554381254195483], [-1.7847212465286992, 1.540932294675055, -0.8197993800660176], [2.6478284097669955, 3.555323123676309, 0.5669906836446013], [-0.04869404506056239, -0.09087826293596155, 0.2585457743363983], [-2.6165585164601666, -3.6126982392417863, -0.996647083413557], [-1.5514004020724597, 0.02930172433232208, 1.2740345837821523], [0.47430413537942767, 0.26447148633248513, -0.2970011083878421], [1.057903290992571, -0.24755469521068907, -0.9056343915922104], [0.3218531065214488, 0.09523159061460885, 0.2237681544041505], [0.28881005285223404, 0.009443759290770546, 0.1493149330544151], [-0.3578189043438743, -0.21432170653567223, -0.4995073831812986]] | null | [] | null | null | null | -25.913511 | null | 6.445879 | 1.830686 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:10:07 | 12190970050447485357144773413799748631022819832096153942632139093350286924144776926456133435678613463377866569183463798983187333468044872519855906668899600 | PO_1219097005044748535714477 | null | null | null | [
"water_90k_train_53073"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 7720497590422577563483272072533540366677078194348513848705420277372952261601417805432002715857493931290446516888852908280567522907070138622287278756412089 | CO_7720497590422577563483272 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.66890972,
3.4280763299999997,
2.98898985
],
[
2.7088997299999997,
4.53272358,
3.22989077
],
[
3.6909558799999997,
2.29398373,
3.89312622
],
[
3.42360899,
2.94336641,
2.07490023
],
[
4.7263742,
3.8514374499999997,
2.7981171099999997
],
[
1.76748866,
4.05761537,
3.57313797
],
[
2.97799939,
5.27064607,
3.98677944
],
[
2.51934382,
5.04168768,
2.2898029199999996
],
[
4.62785506,
2.1890047299999997,
4.00560755
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5238185478779067271708091578867152374575170647784333212988604789068134661754208019763793209910945951671359198480961564905729679180081231370673621048323401 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.139054230975711, -0.07419565303254219, -0.7102137643318538], [-1.1723913571766813, -0.3627393258998496, 0.9721988329881547], [-0.6554991676857242, 1.0999318913450347, 0.42038590093154876], [-0.45551464196384117, -0.14685091742076933, -1.55135856344523], [-1.0443423011493234, -0.5303140905452262, 0.5313330830332533], [-0.02501471559249314, 0.3167126652065955, -0.1758387037239403], [0.2991207948931768, 0.07539644418035674, 0.20880046073115435], [-0.1143701568676682, 0.2535391309194242, -0.31279669407498184], [1.0361923612303625, -0.6321663396944215, 0.6145694694178622]] | null | [] | null | null | null | -4,215.02581 | null | 2.255097 | 1.176978 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:32 | 12660157016886188179803617387866834133372236180728422432787754493952161436951437613329997631352925235459972341875183562805906088671498446143003176952643323 | PO_1266015701688618817980361 | null | null | null | [
"ethanol_10k_test_6165"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 261918380310967631192525967369481541864566987446107437267425919361210726602325859393148135203594198923702129539354862040199881843549327533717791013592251 | CO_2619183803109676311925259 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
1.13379,
1.65368,
2.21174
],
[
0.76402,
1.82403,
1.27098
],
[
0.646875,
2.0754,
3.00231
],
[
0.495772,
2.54522,
12.214145769470214
],
[
0.51449,
2.06954,
11.320307769470215
],
[
0.777011,
3.4944,
12.120786769470214
],
[
4.79481,
11.616125769470214,
3.55391
],
[
4.26589,
12.175695769470215,
4.21942
],
[
4.27799,
11.622083769470215,
2.64317
],
[
8.373397769470214,
11.541651769470215,
11.724034769470215
],
[
7.417437769470215,
11.505231769470214,
11.402177769470216
],
[
8.740207769470215,
12.362945469470215,
11.276017769470215
],
[
10.047567769470215,
9.789427769470215,
10.295357769470215
],
[
9.406017769470214,
10.539697769470214,
10.595997769470214
],
[
9.800717769470214,
9.604417769470215,
9.310407769470215
],
[
9.520867769470215,
2.52843,
2.49374
],
[
10.457187769470215,
2.13266,
2.448
],
[
8.887777769470215,
1.96839,
1.98586
],
[
7.441857769470215,
4.84421,
0.889929
],
[
7.188227769470215,
4.01996,
1.42186
],
[
8.304337769470216,
4.69081,
0.325633
],
[
7.543257769470215,
1.51751,
0.990662
],
[
7.920737769470215,
1.7563,
0.0583875
],
[
6.671557769470215,
1.05658,
0.85749
],
[
12.436881339470215,
2.8252,
8.290147769470215
],
[
0.652633,
2.12846,
7.962257769470215
],
[
11.842098769470216,
2.41519,
9.059327769470215
],
[
1.0551,
12.387248469470215,
7.405717769470215
],
[
1.87679,
11.863496769470215,
7.091707769470215
],
[
0.377368,
12.425074369470215,
6.6503977694702145
],
[
7.802887769470215,
8.185437769470216,
12.032701769470215
],
[
7.826397769470215,
9.176967769470215,
11.961849769470215
],
[
6.848007769470215,
7.833897769470215,
12.143454769470214
],
[
0.98316,
8.955957769470215,
3.48218
],
[
0.475743,
8.051897769470216,
3.5668
],
[
0.893764,
9.239197769470215,
2.5041
],
[
2.89557,
5.02489,
4.16732
],
[
3.75211,
4.70646,
3.74025
],
[
2.99213,
6.0096,
4.37194
],
[
1.51731,
0.191459,
10.132427769470215
],
[
1.1924,
0.0535478,
9.159797769470215
],
[
2.25178,
11.921525769470215,
10.328727769470214
],
[
9.603937769470214,
7.799247769470215,
1.57662
],
[
8.797607769470215,
7.631297769470215,
0.96705
],
[
10.153487769470214,
8.595807769470214,
1.24509
],
[
5.33733,
3.91592,
3.41841
],
[
5.67605,
3.0187,
3.72326
],
[
5.83444,
4.6622,
3.96017
],
[
10.382427769470215,
3.53125,
6.615667769470215
],
[
9.849627769470215,
4.29855,
7.059057769470215
],
[
11.235197769470215,
3.43609,
7.1670577694702144
],
[
1.80964,
3.1803,
5.95772
],
[
0.897603,
2.90747,
5.60066
],
[
2.15158,
4.00487,
5.52475
],
[
11.155017769470215,
0.717343,
9.845687769470215
],
[
12.036556769470215,
0.329601,
10.208217769470215
],
[
10.754247769470215,
0.190046,
9.086897769470214
],
[
2.76518,
8.304357769470215,
7.745747769470215
],
[
1.85947,
8.316997769470214,
8.124827769470215
],
[
3.26,
7.464697769470215,
8.128457769470215
],
[
3.28361,
8.221107769470215,
11.939987769470214
],
[
4.19964,
8.039137769470216,
12.325523769470214
],
[
2.82191,
7.408297769470215,
11.603302769470215
],
[
11.206197769470215,
10.032027769470215,
0.51582
],
[
12.194316769470214,
10.163077769470215,
0.477337
],
[
10.787087769470215,
9.940287769470215,
12.017147769470215
],
[
12.299332769470215,
11.553227769470215,
5.0609
],
[
11.341777769470214,
11.328777769470214,
4.72501
],
[
0.566161,
10.850537769470215,
4.75983
],
[
8.998097769470215,
1.99253,
11.133387769470215
],
[
9.401187769470216,
2.77264,
11.572422769470215
],
[
9.636057769470215,
1.44185,
10.600627769470215
],
[
2.82223,
7.795737769470215,
4.96332
],
[
2.11088,
8.214977769470215,
4.34084
],
[
2.83747,
8.237617769470216,
5.91341
],
[
12.305934769470214,
1.87284,
4.60402
],
[
12.391654569470214,
0.855721,
4.72403
],
[
11.456663769470214,
2.1985,
5.03977
],
[
5.1935,
7.269257769470215,
3.29706
],
[
4.24403,
7.542887769470215,
3.57174
],
[
5.80535,
6.960637769470215,
4.07135
],
[
9.579827769470215,
11.571416769470215,
4.82333
],
[
9.708657769470214,
11.651742769470214,
3.80095
],
[
8.696777769470215,
11.076477769470214,
4.95963
],
[
1.40844,
10.132777769470215,
0.949549
],
[
2.07039,
9.521257769470214,
0.473738
],
[
1.90834,
10.950507769470216,
1.28299
],
[
10.585187769470215,
7.315747769470215,
6.03581
],
[
9.909877769470215,
7.734027769470215,
5.43562
],
[
11.499679769470214,
7.081497769470215,
5.63026
],
[
6.521697769470215,
9.603057769470215,
4.0016
],
[
6.077337769470215,
8.809517769470215,
3.47945
],
[
5.94133,
10.438197769470214,
3.83863
],
[
6.784917769470215,
2.98845,
7.990647769470215
],
[
7.410817769470214,
3.30851,
8.736907769470214
],
[
7.263827769470215,
2.33949,
7.341157769470215
],
[
4.23188,
4.86035,
11.131267769470215
],
[
4.52472,
3.91393,
11.326077769470215
],
[
4.38281,
5.57738,
11.875153769470215
],
[
6.327727769470215,
1.43063,
3.52409
],
[
5.80115,
0.584152,
3.49471
],
[
6.8694777694702145,
1.54565,
2.66434
],
[
4.07852,
1.99482,
6.939637769470215
],
[
3.31711,
2.65828,
6.9424177694702145
],
[
4.86548,
2.28782,
7.5063477694702145
],
[
9.901427769470214,
6.803687769470215,
10.179297769470214
],
[
10.929727769470215,
6.889457769470215,
10.151257769470215
],
[
9.422727769470214,
7.516867769470215,
10.623287769470215
],
[
6.804567769470215,
6.821467769470215,
7.782087769470214
],
[
7.7107877694702145,
6.43299,
7.965437769470215
],
[
6.691887769470215,
7.7255677694702145,
8.142037769470214
],
[
6.825547769470215,
9.653797769470215,
6.893157769470215
],
[
6.362167769470215,
10.440777769470214,
7.3155877694702145
],
[
6.598487769470215,
9.621667769470214,
5.85589
],
[
8.565627769470215,
1.34086,
6.008227769470214
],
[
8.852677769470215,
0.551837,
5.39688
],
[
8.709837769470216,
2.2423,
5.49545
],
[
0.939325,
5.3559,
8.643177769470215
],
[
0.381518,
4.54183,
8.424747769470216
],
[
1.90389,
5.17675,
8.347477769470215
],
[
0.228109,
8.554997769470216,
8.626857769470215
],
[
11.782341769470214,
8.885687769470215,
8.336747769470215
],
[
0.0899213,
7.962797769470215,
9.492877769470216
],
[
3.17946,
10.333207769470215,
10.105987769470214
],
[
3.07256,
9.982177769470216,
9.137377769470215
],
[
2.98189,
9.592497769470215,
10.778217769470215
],
[
0.55557,
6.192777769470215,
5.86532
],
[
0.652242,
5.90477,
6.796787769470215
],
[
1.32399,
6.841717769470215,
5.73496
],
[
9.451337769470214,
11.331827769470214,
2.01453
],
[
8.871927769470215,
11.799928769470215,
1.33495
],
[
10.178697769470215,
10.803897769470215,
1.55876
],
[
1.67402,
5.06558,
12.160561769470215
],
[
2.6156,
4.7974,
11.862379769470214
],
[
1.63259,
5.29171,
0.714465
],
[
4.00231,
5.42254,
8.273917769470215
],
[
4.18296,
5.24964,
9.252377769470215
],
[
4.83251,
5.73583,
7.7964677694702145
],
[
10.582097769470215,
5.25992,
2.25124
],
[
10.196557769470214,
6.187737769470215,
2.12062
],
[
9.904387769470215,
4.49131,
2.30685
],
[
5.89313,
12.204337769470214,
6.914307769470215
],
[
5.14786,
0.468487,
6.888687769470215
],
[
6.6897677694702145,
0.111811,
6.415857769470215
],
[
8.670327769470216,
3.9682,
4.61627
],
[
9.517757769470215,
3.99943,
5.16456
],
[
8.916407769470215,
3.61249,
3.70411
],
[
5.73776,
11.469053769470214,
9.949837769470214
],
[
5.00576,
10.806757769470215,
10.184467769470215
],
[
5.59488,
11.963584769470215,
9.059557769470215
],
[
9.445067769470215,
5.64305,
7.873627769470215
],
[
9.548387769470216,
6.02666,
8.799257769470215
],
[
9.654817769470215,
6.31141,
7.118417769470215
],
[
9.809547769470214,
12.129220769470216,
7.804917769470215
],
[
9.648327769470214,
11.214137769470215,
7.347927769470215
],
[
9.333477769470214,
0.426517,
7.334947769470215
],
[
6.540307769470215,
5.71702,
5.12886
],
[
6.669037769470215,
6.35018,
5.95743
],
[
7.312447769470215,
5.12894,
4.93546
],
[
0.131334,
6.7970077694702145,
10.571947769470215
],
[
0.42432,
6.230747769470215,
11.376767769470215
],
[
0.522397,
6.391697769470215,
9.731717769470215
],
[
2.93707,
12.133122769470216,
1.56188
],
[
2.43109,
0.410938,
2.03758
],
[
3.08686,
12.318430769470215,
0.588671
],
[
9.496157769470216,
9.306397769470214,
7.687987769470215
],
[
8.537797769470215,
9.324417769470216,
7.331777769470214
],
[
10.044917769470215,
8.623747769470215,
7.261377769470215
],
[
3.33441,
3.17849,
1.42207
],
[
2.5695,
2.64751,
1.82461
],
[
3.93027,
3.47279,
2.17497
],
[
9.869747769470216,
4.7721,
12.068080769470216
],
[
10.102227769470215,
5.31577,
11.251707769470215
],
[
10.394867769470215,
5.00439,
0.470551
],
[
5.52122,
6.640857769470215,
0.55192
],
[
5.43672,
6.843557769470215,
1.51023
],
[
6.28733,
5.97373,
0.472084
],
[
9.204097769470215,
8.656067769470216,
4.21929
],
[
9.661587769470215,
8.317847769470216,
3.3447
],
[
8.325797769470215,
9.023687769470214,
3.97691
],
[
3.59127,
2.13233,
11.314807769470216
],
[
3.02539,
2.68052,
12.011215769470216
],
[
2.95202,
1.49498,
10.889087769470216
],
[
5.39231,
0.492927,
12.290648769470215
],
[
5.73369,
12.219228769470215,
11.648562769470216
],
[
4.66157,
1.07446,
11.806770769470216
],
[
0.730987,
5.54726,
2.25287
],
[
1.11698,
5.21571,
3.11795
],
[
12.141536769470214,
5.47209,
2.16366
],
[
2.9522,
0.591295,
4.86092
],
[
3.41875,
1.17921,
5.55562
],
[
2.0398,
0.99628,
4.57743
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12034069647669931700604067665714438549020476612724718352241947526894063294540900279953087508746525437775594838198189818306278414696760571984390797220694219 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.256671575489191, -0.6715676836428667, 0.009123905271867244], [-0.5290340373937795, 0.6107711361235566, 0.35776209729875996], [-0.5633741129861772, 0.12774950434769033, -0.2828019489586531], [-0.659477756789526, -2.3283603318572172, 0.15650080744059544], [-0.05510066555307513, -0.18579546341539566, -0.17603809454426872], [0.6772787430639031, 2.4338653248062054, -0.10837656739743944], [-0.656776169834852, -0.2166299805902035, -2.702883542955666], [-0.5475115045107396, 0.10564289096689926, 0.44237944330830353], [1.0816321574708636, -0.01777852364127088, 2.091774166410818], [-0.5575893344989619, -0.24675636108812812, -0.5034925491706171], [-0.6671098483468716, -0.6590267695611374, 0.1060145217887541], [1.076142255248364, 0.9312409260502366, 0.04953314149030465], [-1.7300607271648687, 1.266211689935873, -0.7405253654297473], [1.0713244974527896, -0.9647570826676936, 0.32182665438593755], [0.7297103447797361, -0.22202144617727615, 0.7179413126850566], [2.731122281717845, 1.8492861392544486, 1.645283801059126], [-0.18147379157104868, 0.1264446768763237, 0.051634568517969236], [-2.359686598567595, -1.7022643027997633, -1.727740744788062], [1.6971646779864462, -0.2633839132855634, -1.1904024714100117], [-0.12615847344292322, -0.18418535228173522, 0.11021260578685997], [-1.4972645890031968, 0.40954063481656094, 0.959358245174003], [2.6839334065320295, 1.4447679410525003, -0.5727320979752408], [-0.19342755497274128, -0.20781534848303507, 1.0542780475028317], [-2.420296680213629, -1.1305989630762878, -0.5171435856606876], [-2.338125939918094, -1.153161333742691, 2.9103159859361365], [0.35506831589226956, -0.18571784157512494, -0.3384229843906382], [1.780441204274665, 1.16842985327304, -2.5815853241817615], [1.0032080803034797, -0.28266925463953113, 0.21467902718585705], [-0.6090235606135508, 0.5372255265709533, 0.2765800597731534], [-0.3545358040495184, -0.25049998872531926, -0.16278904378565617], [-0.7916300239543601, -1.956118075394657, 0.09279886143070494], [0.16324133193874205, 1.9160279126403048, -0.1364518232893274], [0.559384610581201, -0.0018572261163234828, 2.713225894299001E-6], [-1.844065094802719, -2.620886259286434, -0.5545798620325995], [1.0751708981410653, 1.9670458428517656, 0.16751270136146107], [0.47768653959234225, 0.6617890663350177, 0.24009866212904132], [-0.6846246311878483, 0.12822954556098476, 0.07931217509405686], [0.8836574370395811, -0.7587730025168555, -0.27586802032217833], [-0.2230392029321108, 0.6950233559347317, 0.43363506113478795], [1.2677901452352331, -1.632439337881366, -0.6700846294879734], [0.36456072976671816, 0.3886759708801016, 0.8737704093402924], [-1.5543751832135617, 1.2287537314856734, -0.32569170166154104], [0.318379637579725, 0.0014406873739187147, 0.179171588498438], [0.3024008131646641, 0.26810453537040796, -0.02640235345950568], [-0.1442252819971102, -0.245414674083672, -0.04175669065571808], [0.5860362212127047, 3.3098950067040986, 0.9455294156419717], [0.407443544204554, -1.5528617741490653, 0.14631456706093357], [-1.334657674675159, -1.5879000126623337, -1.2133854743952002], [0.18376168447198934, 1.1272469137729766, 0.6295478159208899], [0.18613543840295013, -0.6960857777708395, -0.497196073635807], [0.12245647539604484, -0.6117294839838824, -0.19595091524388866], [-0.6150468419619332, -1.8205443762759903, 1.7636852941737655], [-0.009438035222102537, -0.0547194946167736, -0.32269393751745407], [0.844187381724263, 2.072641900529563, -1.4755955199622557], [1.3389463897605083, 1.1811659060593602, 2.225270722429503], [-0.8389663372725333, 0.04528215322117628, -0.6342918546502855], [-0.5008213171255462, -1.0105626412587398, -1.4005104828512107], [4.802536976616312, -2.72248414172794, 0.04410004631291922], [-3.7829068902175664, 0.5435393477683937, 1.1271515126285097], [-1.0060354233122237, 2.2068973292883247, -1.3392325931939089], [-0.01578962659992056, 2.509375330651694, 0.3130024821643224], [0.5657808236761357, -0.6458397295464282, 0.28354694516862583], [-0.7892016311861138, -1.8637437490568296, -0.5356253891933053], [-3.2921460574176122, -0.7102832026337654, -1.1384175205069096], [2.3396176669043025, 0.20891549713536384, -0.005811100530256906], [0.7633912851921812, 0.10042228015673539, 0.9548657185527473], [0.5156822135840822, -1.4820654521233692, -1.4657865477448035], [1.487516326604951, 0.23685675778343246, 0.9240164575647036], [-1.8438916381764157, 1.407925753625677, 0.5256733152591528], [-3.429428304305367, -1.9098441839125917, -0.032470473345787516], [1.7679132994399085, 2.7352635586708365, 1.1279233946155593], [1.9366302234294803, -0.6322580757068791, -1.1747653565487681], [-0.44874963790929256, 0.8012048297263027, 1.5876138092289331], [0.7305386001703343, 0.18422134453169312, 0.6652191711201655], [0.05546188897735177, -0.9571726916825813, -2.1549383968791687], [0.2612829198994645, -0.9373205808021676, -0.14168631062959552], [-0.11464702443830407, 0.4102877992343624, -0.09185395645891765], [-0.6771443141785181, 0.4169689148380002, 0.41351626069143277], [0.3002044186340984, 0.37252065434777704, -0.006817539240225285], [0.7507289514720397, -0.32037352149908155, 0.5078202919968847], [-1.1428883650498773, -0.052560826902428914, -0.6018467927002513], [-1.0842730346063316, -0.08423834328107085, -1.976937206966712], [0.011406941387271406, -0.11407982127029224, 0.953933389186367], [0.657357249532968, -0.02659228846530781, 0.3272003406688141], [-0.046580476069056555, -1.178186788502601, -0.6248428049324126], [-0.25398603327245006, -0.20492512744725616, 6.926383273230612E-4], [0.3009207945007311, 0.7266965358977161, 0.4738271296570936], [1.4551493201367531, -1.2112259393977238, 2.747552960644426], [-1.0978893797711413, 1.2313946086211411, -2.392361490547481], [-0.7296886627014483, 0.011485083597421045, -0.011910485973429915], [-1.6049117712870309, -1.5247748099349019, -1.5531913417390415], [1.3000357320650184, 1.7358151507424808, 1.5290808706828813], [0.3574060775732724, -0.20884654812640827, 0.2692584555768907], [1.2755740113405942, -1.1463921889012043, -0.3126794191978325], [-0.6587275568807641, -0.28015673540752767, -0.8176875456407748], [-0.6318287705567784, 1.2365159155127465, 0.9961614048599078], [-0.5687686140642101, 3.0401829620494247, 0.5118618313897518], [0.40906015996170075, -0.6906435761205731, 0.6685885660861073], [0.431408745336185, -2.1446827738489853, -1.2245300626351876], [1.493791120061473, 1.6349891502880247, -0.33311434434262543], [-1.1332138217178103, -1.7908616110998365, 0.06342224719997641], [-0.1742645005403174, 0.005484134789675167, 0.3389012910376696], [0.817778610369584, -1.5517039511684905, -0.12147948094839145], [-0.6845942762782452, 0.7355168053452394, -0.11674498233344262], [0.31544475146267303, 0.7497142302081652, 0.2793267454506663], [2.7526178941324826, -4.187091184413881, -2.647212638743619], [-0.9405902382079849, 0.48244358756871053, 0.6295911800774657], [-1.8244298047051843, 3.79370022878929, 2.370224088615521], [-1.1621333777382297, -2.680880569909091, -1.645483276179375], [1.2398592919847427, -0.6024278723983675, 0.3245416842291501], [-0.19712131382987028, 3.117327796597822, 1.0574523037641823], [-0.09296191065943005, -1.2428947829450507, -4.293502488235305], [-0.5113241158482116, 1.0844117999073741, 0.32754335114732885], [0.9006258315077023, -0.049177555406382856, 3.720063554507878], [0.35808125749115804, 0.9154043360687443, -2.4566965532433787], [-0.22746408146910826, 1.1264143219667206, 1.1474893020625727], [-0.565121688496183, -2.008788179971657, 1.5645223958523051], [1.5459928917474541, 0.39852310355534043, -1.0445341215202433], [-0.5633654401548621, -0.9895830623073547, 0.03191727680034969], [-0.2800066954257753, 0.22654432770813496, 0.3755500743261644], [0.9700041456133687, -2.5522668179208448, 3.359230407640417], [-1.6837434715262276, 1.0293349846404156, -0.8558696855057908], [0.8136850339888259, 1.908044571414695, -2.5315994608968055], [-0.15434951163286864, -0.45713626579105765, -1.6400497473604236], [0.10316506306015648, 0.4788270169102865, 1.5164965924445764], [0.12027265647088618, -0.11243111603727929, 0.12327085425653889], [0.6973520111428536, 1.5289854695384146, -2.5021378529191884], [-0.4656356404799198, -1.5532086874016717, 3.231653058994333], [0.09116403272779625, 0.0906709822675291, -0.8548376185792862], [-0.5930178504214129, 0.7747396849680753, 1.703578236744011], [-0.46235731024278726, 0.18853607811098796, -0.6413992399130636], [1.0013911221429526, -0.6927770926241038, -0.805753729751107], [0.04477175709827878, 0.06589703961575888, -0.26424686000142233], [-0.23004554971006724, 0.17661830695925332, 0.08269544659010292], [-0.13135783581636495, -0.13267437161000706, 0.09511971109064322], [-1.2343563805152702, 0.3926125690140552, -0.31878986250093233], [0.2185514463680784, -0.3709890323375188, 0.8956476263327974], [0.8805178721034911, 0.054646209192160455, -0.3917860481897199], [0.4072241215722803, -1.3353688468430027, -0.07552865243281591], [-0.9313059722851003, 0.6374314195863754, -0.05040562832061029], [0.19512482806111917, 0.8460867317822841, 0.013297184972411724], [-1.6066723560440093, 0.665349263589893, 0.759527538841275], [0.3422394638108768, -0.6076402440187818, -5.070527464254926E-4], [1.0741735225398212, 0.3517956229954919, -0.5833649891676337], [-0.6306709475762038, 0.43096599729754576, -0.1345477031740828], [0.5422514323180917, 0.12216073184819769, 1.1290985632587645], [-0.20622345029513647, -0.6193138749689947, -0.9213365526883176], [0.9110072105919553, 0.7348836886592323, -0.20721822404698592], [-0.7101661194110106, -0.053660108271626136, -0.45900526093947575], [-0.019189896845344338, -0.7127983237151634, 0.7508416982791368], [-0.7968337227434593, -0.4653711191248072, -2.231762336668904], [0.4189177000345179, 0.8650065132963177, 1.3543233196822968], [0.3608704400421152, -0.3189646200519329, 0.7484349875891784], [0.6962895893067459, -2.936243415152824, 0.6029916064338532], [0.3916932488946477, 1.3956363516520875, 0.7769078927968667], [-0.9496229920227298, 1.509692756277829, -1.2274744888666864], [-2.354929550591227, 3.840299351445674, 2.1648124153314843], [-0.06389795199761324, -2.1442404594519116, -1.914111216919653], [2.6423731988697567, -1.715134784471469, -0.04431773437892987], [-0.5624374472041394, 0.5800476311895829, 2.200774310379818], [-0.030021135689915057, 0.3588271209842623, -0.45569223937708253], [0.516900746383863, -1.0479902447993368, -1.1697264415546569], [1.1308591480157428, -1.97198935670141, 0.44716250977861727], [-1.0990732212456613, 1.5952155458766757, 0.6356534891667664], [0.2887979108883928, 0.670847838643708, -1.0391873210144438], [-2.271258410478168, 2.966832491201413, 2.1204508831544127], [-0.02099675115738934, -0.07981303110250766, -0.1078614012173186], [2.068110346167389, -2.9770447500750197, -2.2084844574190003], [-0.7184096455760755, -0.16932011940754155, -0.4692305290600559], [-0.49485440918071233, -0.2554673528610803, -0.12025184167572978], [1.2502233254063655, 0.5169311012934661, 0.6597813058855568], [-0.5756461692971364, -1.5687504011184483, 1.0475262483239753], [0.29162438661400525, 0.9853854119508146, -0.589670137533759], [0.11254906654316554, 0.25697252273582727, -0.45404006501154354], [0.008713159980781005, -0.0635137455703514, -3.2041688565565734], [-0.6750194705063025, 0.8651105872720997, 3.478850433554838], [0.3876417357457681, -0.5656160398811475, -0.1606728729447558], [3.719031487581373, -2.0754735799539645, -1.6184457245543467], [-1.0128045681537103, 0.6600588364876421, 1.8646630691762371], [-3.1493175349038096, 1.3388596614473567, -0.42535077266254184], [-1.850279178440035, 2.123386636554596, 2.522271830817345], [2.383727686973234, -1.2850057153958367, -1.4946930945182504], [-0.8192356460305318, -1.1742926872420916, -1.3160197601788683], [-1.694150869104426, 0.452175406278783, -1.5105687122406606], [-0.30332620426599227, 0.39098944863342194, 0.045054491399153185], [1.9303294114790126, -0.8654878554343094, 1.4777420457127592], [-0.9827965718032377, 0.8499721602114783, -1.8213032490160672], [0.22184452041844677, -0.5411976833132991, 1.243723038335649], [1.2839259478970986, -0.2528637689002676, 0.7807586299008001], [-1.7483864197338135, 0.7134487860638008, -0.5260592562526777], [-0.18327860776773464, 0.11935637184243893, 0.0810545469052736], [1.9366258870138227, -0.6731071112013085, 0.6366291826897225]] | null | [] | null | null | null | -26.243479 | null | 5.667131 | 1.846366 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:10:20 | 12682807069005878416304250706984782165424603901970777828774675824548210914776813151116789640501947689219965775932875959803355517134183644455935490681542256 | PO_1268280706900587841630425 | null | null | null | [
"water_1k_test_7337",
"water_90k_test_7337",
"water_10k_test_7337"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:58 | 12616707457791501313320771038152986769101004402863736559434265291040220273130614027291147980806458987597154892030763410108520644631978668326761122537989997 | CO_1261670745779150131332077 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
-0.5908,
5.54797,
-1.892
],
[
3.53479,
3.86433,
-0.03114
],
[
8.02926,
7.67057,
-3.29638
],
[
1.58665,
11.12608,
-1.96181
],
[
3.15647,
0.13608,
11.07008
],
[
-3.01916,
11.12269,
0.27334
],
[
3.57849,
7.27544,
-0.80743
],
[
0.45004,
7.54038,
7.88738
],
[
5.85054,
10.70234,
-0.98386
],
[
9.57334,
4.04047,
-1.1906
],
[
6.93944,
1.91687,
-0.69209
],
[
-0.82818,
8.501,
0.76493
],
[
4.76695,
7.71032,
2.20176
],
[
3.21876,
3.6366,
4.20814
],
[
9.04759,
3.86732,
2.89517
],
[
2.40964,
7.5231,
4.50579
],
[
9.2864,
7.68695,
3.16562
],
[
3.85656,
6.02292,
7.87131
],
[
8.27874,
1.66687,
6.62351
],
[
7.81711,
10.8498,
2.44846
],
[
2.84351,
10.65406,
5.02289
],
[
1.23625,
1.73702,
1.13507
],
[
9.23211,
0.28813,
-2.04641
],
[
10.52784,
3.69837,
5.43845
],
[
6.52339,
8.32344,
6.55564
],
[
3.06988,
1.67461,
7.30528
],
[
7.3432,
3.94822,
8.55397
],
[
-1.9573,
9.43731,
-2.37847
],
[
3.69529,
9.26903,
-4.11284
],
[
1.15772,
5.39614,
0.84424
],
[
7.06475,
5.53937,
-0.0928
],
[
2.06849,
9.04802,
1.56772
],
[
8.25714,
8.72149,
0.2967
],
[
0.02517,
2.05208,
5.68225
],
[
6.26349,
2.61211,
4.34856
],
[
0.87407,
5.57015,
6.26675
],
[
7.19242,
6.04445,
4.85425
],
[
4.85498,
2.04523,
9.81532
],
[
10.93781,
1.91888,
8.69457
],
[
1.70762,
9.26539,
-3.69479
],
[
8.0697,
9.69554,
-4.94756
],
[
-1.26582,
7.7409,
-1.28785
],
[
4.73733,
7.80611,
-3.14905
],
[
4.56265,
1.85252,
-0.63048
],
[
10.791,
2.13236,
-1.77455
],
[
1.67164,
5.56646,
-1.07011
],
[
7.32429,
5.51565,
-2.13375
],
[
-0.99893,
10.96065,
-1.39618
],
[
4.37274,
11.15703,
-3.53271
],
[
-0.59911,
5.94469,
1.40386
],
[
5.0631,
5.88761,
0.60015
],
[
2.04079,
3.82117,
1.89954
],
[
7.78783,
3.73857,
0.77931
],
[
2.51451,
9.30896,
-0.39988
],
[
8.69946,
9.07768,
-1.64409
],
[
4.89879,
1.98238,
3.00234
],
[
10.58496,
1.31834,
1.5007
],
[
2.39581,
6.79807,
1.89566
],
[
8.5189,
6.6395,
0.74255
],
[
0.44646,
9.91529,
2.16076
],
[
6.47062,
9.43254,
0.99987
],
[
1.96774,
1.75265,
5.03656
],
[
8.29564,
1.87961,
4.20833
],
[
-0.4158,
4.13561,
5.22547
],
[
6.21457,
4.54361,
3.54135
],
[
-2.40593,
9.48556,
4.39735
],
[
3.44153,
9.4002,
3.05954
],
[
-0.40966,
1.80736,
7.63696
],
[
5.69564,
2.49874,
6.29025
],
[
0.1142,
7.26224,
5.55723
],
[
6.62824,
7.66004,
3.95297
],
[
2.97959,
5.5272,
5.62386
],
[
9.19859,
5.58383,
4.63692
],
[
4.16553,
0.28006,
8.97628
],
[
9.96875,
0.28303,
7.87486
],
[
0.85804,
5.18509,
8.26465
],
[
6.6446,
5.75048,
6.8076
],
[
-1.55871,
9.18496,
7.96643
],
[
4.17852,
9.09502,
6.35688
],
[
3.9377,
3.58654,
8.9637
],
[
9.90218,
3.52198,
7.82037
],
[
0.92802,
1.8085,
11.07449
],
[
6.94243,
1.9078,
9.30577
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12082045871638216685160677129860516203890322333939654656264639273861047246546502658812466160755768427831102236115329677159142011395999602057711147821534122 | 1 | VASP | DFT-PBE | null | [[-0.267111, -0.19856, -0.037775], [-0.047615, 0.383632, -0.107648], [-0.035598, -0.305179, -0.411225], [0.027093, -0.345105, 0.03562], [-0.381087, -0.43763, 0.29363], [0.187849, 0.317229, -0.565815], [0.136835, -0.12057, -0.373175], [-0.377485, 0.674373, 0.495484], [-0.353261, 0.157965, -0.101615], [-0.155571, 0.41593, 9.58E-4], [0.036507, 0.213126, 0.071063], [-0.097823, 0.089371, 0.393503], [0.646321, -0.239975, -0.167756], [0.211195, -0.030612, -0.288511], [-0.220434, -0.078355, 0.008896], [-0.057717, 0.229562, -0.127255], [0.050231, -0.051345, 0.488477], [0.275581, -0.056197, -0.019083], [-0.166844, 0.075767, 0.06093], [0.29968, 0.008219, -0.106129], [-0.018604, 0.222873, 0.087617], [-0.149738, -0.263966, -0.230055], [-0.210162, -0.330067, 0.077147], [-0.243608, 0.31134, 0.228893], [-0.282208, -0.336894, -0.270547], [0.191011, 0.165575, -0.041654], [0.118515, 0.498445, -0.562435], [0.419961, -1.439295, -0.928503], [-0.243044, 0.57829, 0.530817], [1.659079, -0.079887, 0.97462], [-1.876678, -2.129776, -0.353242], [0.512028, -0.352367, -0.582816], [0.271246, 0.999614, 0.891875], [-0.82874, 0.542, -0.7059], [1.063857, -0.736222, 0.800405], [1.322169, -1.069196, -0.5522], [0.456007, -3.005033, 0.781317], [0.613906, -0.531233, -1.490675], [1.36945, 0.27808, -1.623924], [0.081561, -0.047796, -0.198357], [0.027699, 0.099721, 0.507306], [-0.870545, 0.375384, -1.069618], [0.150205, -0.295909, 0.333295], [0.064424, 0.047156, 0.890711], [-0.252116, -0.545083, 1.022679], [0.309089, -0.477036, -0.434128], [0.072544, 0.220575, 0.566336], [-0.357151, 0.323158, -0.606183], [0.525484, -0.519758, 0.455454], [-2.107026, 0.0206, 0.28639], [1.388264, -0.083611, -0.721844], [-0.180993, 0.18083, -0.567807], [0.071533, 0.517148, -1.248559], [0.183736, 0.062934, 0.608698], [-0.120715, -0.345115, 0.625209], [-0.206933, -0.143732, -0.026864], [1.433266, 0.445758, 0.889789], [0.104081, 0.99569, 0.563413], [1.085755, 1.069466, 0.677169], [-1.129852, 0.012724, 0.157876], [-0.38589, -0.32908, -0.669674], [-0.77802, -0.529346, 0.71241], [-1.073223, 0.393416, -0.13388], [0.331681, 0.116828, -0.122025], [-0.1704, 1.00665, 0.667654], [0.154943, -0.330146, -0.212066], [0.592403, 0.115408, 0.024548], [0.761478, -0.489133, -0.329559], [0.221004, -0.135768, -0.800953], [-0.218131, 0.41006, -0.286586], [-0.028426, 1.523028, -0.23091], [-1.454457, -0.284827, 0.651503], [-0.010255, 0.726638, -0.223873], [-0.280401, 0.028263, -0.089375], [-0.353354, -0.012693, 0.717226], [0.048737, 0.200507, -0.281844], [-0.033598, 0.902747, -0.152164], [0.016599, 0.37667, 1.269961], [0.040825, 0.095057, -0.566213], [-0.262997, 0.189851, 0.011098], [0.09181, 0.450132, -0.34387], [-1.016807, 0.189048, 0.143502], [-0.334811, -0.562835, 0.955476]] | null | [] | null | null | null | -357.723364 | null | 3.138251 | 0.877142 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:10:07 | 2831807216831918748919650631169501901290606038840586498510763501853570157198159667255001338748386309264433410877101424498524637026028621506862895894253906 | PO_2831807216831918748919650 | null | null | []
| [
"lips_20k_train_17748",
"lips_6867"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:44 | 8404191550841962844081367397511261028967620643221196952984994633922031651532297241743483367537290851293606622642960348291470304673816472315646947364321560 | CO_8404191550841962844081367 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
3.07518,
1.63677,
0.329841
],
[
2.54021,
0.803187,
0.603737
],
[
3.93355,
1.70591,
0.925994
],
[
5.61567,
8.678467769470215,
9.392087769470216
],
[
4.8401,
9.153877769470215,
8.954827769470215
],
[
6.3414877694702145,
8.437957769470215,
8.754737769470214
],
[
1.90309,
8.354247769470215,
4.40348
],
[
1.17802,
8.401217769470215,
3.65142
],
[
2.00867,
9.314807769470214,
4.73199
],
[
6.107687769470215,
1.62199,
3.3013
],
[
6.93526,
1.12509,
3.40947
],
[
5.80545,
1.8999,
4.1939
],
[
7.701037769470215,
8.551447769470215,
7.2206177694702145
],
[
7.0452477694702145,
8.210457769470214,
6.474177769470215
],
[
8.399747769470215,
9.160587769470215,
6.780327769470214
],
[
6.4336677694702145,
10.781127769470215,
11.072037769470215
],
[
7.301827769470215,
10.793827769470216,
11.670923769470214
],
[
6.30477,
9.859827769470215,
10.641707769470216
],
[
8.639027769470214,
11.460361769470214,
8.379637769470214
],
[
7.743507769470215,
11.263327769470214,
8.764827769470216
],
[
9.330227769470214,
11.653815769470215,
9.098307769470214
],
[
9.519477769470214,
10.334807769470215,
11.264277769470215
],
[
9.670837769470214,
10.807387769470214,
12.146042769470215
],
[
8.898187769470216,
9.530617769470215,
11.279107769470215
],
[
7.623667769470215,
8.276687769470215,
11.869333769470215
],
[
6.919317769470215,
7.848007769470215,
0.00166429
],
[
8.049357769470216,
7.622407769470215,
11.211657769470214
],
[
8.409737769470215,
6.207257769470215,
5.54834
],
[
9.134827769470215,
6.8786277694702145,
5.82671
],
[
8.126397769470215,
5.70142,
6.35845
],
[
3.85926,
6.819697769470215,
3.586
],
[
3.21912,
7.5637577694702145,
3.81331
],
[
3.31215,
5.9685,
3.57547
],
[
11.575786769470215,
5.99292,
2.0793
],
[
11.764491769470215,
4.99027,
2.04151
],
[
11.426827769470215,
6.346097769470215,
1.12634
],
[
1.94167,
6.0999,
5.78832
],
[
1.05577,
5.64527,
5.55224
],
[
2.05722,
6.997167769470215,
5.32755
],
[
9.179627769470216,
1.70905,
12.399431769470215
],
[
8.310687769470215,
1.20923,
12.399569169470215
],
[
8.934037769470216,
2.67435,
0.173791
],
[
5.62541,
4.38549,
9.180437769470215
],
[
5.60931,
3.6258,
9.840197769470215
],
[
5.55932,
5.3066,
9.639607769470215
],
[
5.781,
7.431327769470215,
1.63285
],
[
4.92209,
7.030417769470215,
2.05888
],
[
6.548557769470215,
7.352067769470215,
2.32667
],
[
0.25265,
12.287573769470216,
10.560687769470215
],
[
12.390989869470214,
11.348807769470215,
10.213637769470214
],
[
11.966688769470215,
0.541879,
10.518197769470214
],
[
3.62477,
8.795177769470214,
7.1662577694702145
],
[
3.1229,
8.087167769470215,
7.703657769470214
],
[
3.00418,
9.332077769470216,
6.550317769470215
],
[
4.99475,
12.172322769470215,
9.176997769470216
],
[
5.49768,
11.674813769470214,
9.932597769470215
],
[
4.05012,
0.0268245,
9.498347769470215
],
[
4.77088,
6.468757769470215,
10.755447769470216
],
[
5.29863,
5.798897769470215,
11.364767769470214
],
[
5.31547,
7.314657769470215,
10.488727769470215
],
[
11.988795769470215,
11.691745769470215,
7.1495777694702145
],
[
11.739002769470215,
11.078917769470214,
6.377937769470215
],
[
11.705386769470215,
11.286267769470214,
8.041527769470214
],
[
5.39657,
2.40843,
5.82085
],
[
5.08293,
3.37754,
5.79767
],
[
5.803637769470215,
2.07238,
6.693967769470214
],
[
0.0514971,
7.646537769470215,
12.068398769470214
],
[
12.194322769470215,
8.501447769470214,
0.0718254
],
[
1.03301,
7.455127769470215,
12.273876769470215
],
[
11.274707769470215,
9.908207769470215,
9.344627769470215
],
[
10.722857769470215,
9.969127769470216,
10.189827769470215
],
[
11.256577769470216,
8.952887769470214,
8.995577769470215
],
[
8.376067769470215,
1.3055,
6.701677769470215
],
[
8.274197769470215,
0.490925,
7.308067769470215
],
[
9.322787769470215,
1.66262,
6.742067769470215
],
[
5.50967,
7.4822077694702145,
5.55035
],
[
4.90477,
8.179757769470214,
6.04347
],
[
5.07082,
7.130177769470214,
4.69915
],
[
11.898330769470215,
5.10704,
4.91195
],
[
11.058967769470215,
5.37314,
5.36592
],
[
11.689410769470214,
5.07827,
3.89863
],
[
10.551467769470214,
7.248107769470215,
6.621457769470215
],
[
11.129437769470215,
7.900617769470215,
6.190837769470215
],
[
10.780747769470215,
7.219517769470215,
7.629467769470215
],
[
9.678317769470215,
11.574175769470214,
1.50704
],
[
8.773867769470215,
11.606483769470215,
1.88559
],
[
10.008427769470215,
12.429284769470215,
1.11143
],
[
9.641677769470215,
5.65355,
11.237237769470214
],
[
9.258137769470215,
5.20174,
12.030141769470214
],
[
8.963377769470215,
5.98991,
10.554967769470215
],
[
0.0494342,
4.42675,
10.732767769470215
],
[
0.714449,
4.45139,
9.931277769470215
],
[
11.648166769470215,
4.94697,
10.629397769470215
],
[
2.11987,
11.067757769470216,
5.70357
],
[
2.77488,
11.749998769470215,
6.053077769470215
],
[
1.21501,
11.235547769470214,
6.090117769470215
],
[
2.75908,
0.800734,
10.014597769470214
],
[
2.78709,
1.50181,
10.796207769470215
],
[
1.9084,
0.211599,
10.088937769470215
],
[
8.248497769470216,
6.592057769470215,
9.319367769470215
],
[
8.206357769470216,
5.6788,
8.832587769470216
],
[
8.066047769470215,
7.3710977694702144,
8.681147769470215
],
[
2.05799,
4.75425,
2.61297
],
[
1.73992,
4.30376,
1.73035
],
[
1.4914,
4.60699,
3.42867
],
[
10.732987769470215,
2.79147,
6.681877769470215
],
[
10.770317769470214,
3.42907,
5.911807769470215
],
[
11.643228769470214,
2.29588,
6.823507769470215
],
[
2.71549,
7.256777769470215,
8.989367769470215
],
[
3.50508,
6.919527769470215,
9.522327769470214
],
[
2.06298,
6.548247769470215,
8.685367769470215
],
[
3.83856,
0.405771,
6.614207769470215
],
[
4.38605,
1.11295,
6.200587769470215
],
[
4.24129,
12.426471269470214,
7.408687769470215
],
[
2.51383,
9.699587769470215,
0.998641
],
[
2.29849,
8.722347769470215,
0.937976
],
[
3.55194,
9.725917769470215,
1.23117
],
[
8.154077769470215,
7.442967769470215,
3.08229
],
[
9.058747769470216,
7.656007769470214,
2.65648
],
[
8.286317769470216,
6.879667769470215,
3.91496
],
[
6.416227769470215,
5.27304,
12.364116569470214
],
[
6.273877769470215,
5.92766,
0.733684
],
[
7.151657769470215,
4.61566,
0.0893926
],
[
0.971838,
1.70962,
6.6027277694702144
],
[
0.569957,
0.784965,
6.893717769470215
],
[
1.74113,
2.0081,
7.255957769470215
],
[
6.42145,
0.875322,
0.796016
],
[
6.11516,
12.290214769470214,
0.753949
],
[
6.26719,
1.23478,
1.75388
],
[
7.620167769470215,
10.575667769470215,
3.09087
],
[
6.787447769470215,
10.689437769470215,
3.6437
],
[
7.795617769470215,
9.686797769470214,
2.70897
],
[
11.633812769470214,
8.306707769470215,
3.23197
],
[
11.779776769470216,
7.349177769470215,
3.00224
],
[
11.729326769470214,
8.918457769470216,
2.38074
],
[
7.957727769470215,
4.4808,
7.637187769470215
],
[
7.0226077694702145,
4.33953,
8.018227769470215
],
[
8.422897769470215,
3.57044,
7.491207769470215
],
[
11.893898769470216,
10.108267769470215,
0.889926
],
[
0.202214,
10.806467769470215,
0.976517
],
[
10.987117769470215,
10.498047769470215,
1.08138
],
[
1.43705,
12.104221769470215,
0.594606
],
[
1.97002,
11.201887769470215,
0.7151
],
[
1.13026,
12.234053769470215,
12.046669769470215
],
[
0.293745,
1.57527,
4.04938
],
[
0.720308,
1.91459,
4.90356
],
[
0.858682,
0.773255,
3.70575
],
[
8.807477769470214,
4.02723,
1.37742
],
[
9.723427769470215,
3.74129,
1.77347
],
[
8.121477769470214,
4.04702,
2.12867
],
[
7.039257769470215,
4.564,
3.33868
],
[
6.326327769470215,
3.91665,
3.72777
],
[
7.248257769470215,
5.29758,
3.9954
],
[
11.378377769470214,
9.841407769470216,
5.3969
],
[
10.367647769470215,
9.985857769470215,
5.62185
],
[
11.497522769470216,
9.190157769470215,
4.5944
],
[
2.48362,
6.924457769470215,
0.623245
],
[
2.55286,
6.18138,
1.3227
],
[
3.0684,
6.6530977694702145,
12.316503769470215
],
[
5.21477,
10.076907769470214,
1.27582
],
[
5.35574,
10.075397769470214,
0.242487
],
[
5.38874,
9.138137769470216,
1.59346
],
[
8.868387769470214,
10.686427769470214,
5.8682
],
[
8.611127769470215,
11.145137769470216,
6.766157769470214
],
[
8.331907769470215,
11.120887769470215,
5.06337
],
[
11.441857769470214,
7.109627769470215,
9.262247769470214
],
[
12.186686769470215,
6.452497769470215,
9.422387769470214
],
[
11.351977769470215,
7.509007769470215,
10.178757769470215
],
[
5.56435,
11.258227769470215,
4.77123
],
[
5.26264,
10.546347769470215,
5.4357
],
[
4.90199,
12.074610769470215,
4.87279
],
[
11.296587769470214,
3.2387,
2.36624
],
[
11.685999769470214,
2.59559,
3.08446
],
[
11.866957769470215,
3.10619,
1.55018
],
[
3.05451,
2.96753,
8.376537769470215
],
[
3.11781,
2.06493,
8.773677769470215
],
[
4.00929,
3.27621,
8.177617769470215
],
[
1.10895,
3.42412,
0.397164
],
[
0.669597,
3.66813,
11.957953769470215
],
[
1.95875,
2.87302,
0.209493
],
[
10.681917769470214,
1.52778,
10.067287769470216
],
[
10.022807769470216,
1.61734,
10.821857769470215
],
[
10.425957769470216,
2.2648,
9.374777769470215
],
[
1.23023,
4.95861,
8.336007769470214
],
[
1.16288,
5.14709,
7.346967769470215
],
[
1.9159,
4.18416,
8.482557769470215
],
[
4.37337,
4.93025,
6.02582
],
[
3.43799,
5.26713,
5.72197
],
[
5.00669,
5.68948,
6.01818
],
[
5.98178,
2.22848,
10.761587769470214
],
[
5.9833,
2.05832,
11.761581769470215
],
[
5.80748,
1.41948,
10.220347769470216
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3802000440238159813021279949160299529532708259008369436602201685512276958027520011488903205094864831840645745789650653693051910014595625979873315546989719 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[3.138233656483028, 0.206134553774156, 1.848453547448193], [-0.327640053216493, 0.29716112212560686, -0.28123433469843695], [-2.3845862972734353, -0.030657201138569297, -1.8003583613899428], [-0.5099754905787034, 0.2789976115022558, 2.3644436465439633], [-0.6140494663606891, 0.1328695103145983, -0.7696140416608124], [1.3244280701389215, -0.3128429020681233, -1.7313269605368828], [-2.0887256662035374, 1.5282265967983377, -2.3009758669795826], [1.5768248070728674, -0.6476306692130099, 1.9099916220449495], [0.23621800375707053, -0.0866593641426993, 0.40768725076451007], [-2.0227687840517037, 0.9729962724171007, -3.19873966415328], [3.4865128800217864, -2.134487860638008, 0.34653294895344944], [-1.3826574595889425, 1.1302173584984208, 3.1930199319009285], [-1.7133872089614632, -0.5851689380811881, -2.28105003703299], [1.6577509960746766, 0.5425376357514922, 2.1329354238325933], [-0.36208030001058084, -0.21029794644700117, 0.4666893894847124], [2.7455105088697045, -0.11994959350439624, 1.9803629753362022], [-2.907284831391486, -0.09497747665707452, -2.149756380168357], [-0.016464156055457552, 0.2418978409853724, 0.022356434286824406], [1.1487988995911627, 0.9245108089496681, -0.7950861472334535], [-1.6440999595846062, -0.4985056711643969, 0.9451174561545012], [0.14090358760340183, -0.16070452877905614, 0.12147948094839145], [0.1666133287540784, 0.3350149953253439, -1.071276796880556], [-0.2378268139660337, -0.1798875307235049, 0.7522900611087694], [-0.26705468913970715, -0.2343008743948532, 0.7818167153212503], [1.1279450766938472, 0.6169331827729817, -0.9946349865484387], [-0.6941127086466393, -0.6130000537715542, 0.7041124831530252], [-0.2985492087775991, -0.057949690640106986, 0.2163537509128155], [0.579215039383327, 1.3388856799413023, -2.2481800063485124], [-0.06186677490360148, -0.44141675903232014, 0.09508632069007984], [-0.6669884287084593, -1.4327517332653383, 1.728560327347345], [0.8614506524570998, -0.8528255217141677, -0.7051792414047906], [-0.7269914121624318, 1.3133788830434006, 0.3445958720792072], [0.014435667539153497, -0.861511362276306, -0.3327010839304578], [0.05782523551073436, -0.4563860658822958, -1.0973603370609162], [-0.2592066440826139, 0.14052328395023184, 0.03841973207889501], [0.23188852636453994, -0.16604135552884325, 0.7160723175366385], [-0.1782102051471519, -1.4097513846175194, 0.3828508637272707], [-0.052965848124847136, 0.4116988688893399, -0.21359058685580376], [-0.3823929382338299, 0.6995765923751937, -0.31182904808738054], [0.10308050295483362, 0.6532550003208947, -0.30222692289679504], [-1.005159467349392, -1.048506278262589, 0.040693011259069614], [0.7365445358560865, 0.1714740170646629, 0.32664961588030106], [0.15856277308577604, 1.9162880975797598, -1.1404859907755767], [0.18485619578396323, -1.0347858591219972, 1.186022691595853], [-0.2373012403883347, -1.165268606258662, -0.4054865198182869], [-0.4372364543384104, -1.1938889495987082, 1.8933441223354892], [1.2942986541500365, 0.8196736240119478, -0.648710436711748], [-0.5590853979008279, 0.3110411213623977, -1.0750841698279137], [1.1223901282364839, -3.559828659544537, -0.41634056820921644], [0.35455922069406937, 2.3778865350824696, 0.7029459873411354], [-1.2598761866601447, 0.8357834081798675, -0.44681126011035305], [0.34938544317300735, 1.4221145056572877, -1.915433823695216], [-0.19243668399498362, -0.13699821166218282, 0.6069897816701445], [0.28757417438982297, -0.42092242499301835, 0.8044094408972564], [-0.45774336398311916, -0.1932063977742046, 1.2205405602302115], [-0.568417364395946, 0.4845510855782957, -0.893769958353064], [1.319818460294911, -0.284366527727909, -0.37607174512977154], [1.2158832498139678, 0.0929926992105989, 0.5407943966571439], [-0.6200770841247292, 1.7043110909901424, -1.0302629775911385], [-0.9045459512621572, -1.4463420599362027, 0.4105939501797878], [0.754601370654261, 0.8934620728413757, 0.8048214003847267], [-0.3475376964613114, -0.5658025057544236, -0.469343275867153], [-0.04497730320044821, -0.13312449155526415, -0.1927272238440417], [0.2503039827375966, -1.2654311351175083, -0.6294394055294503], [-0.151905507768255, 0.6021806967058851, 0.8343046904406318], [0.12862459302739052, 0.9173817416086021, -0.16718920475340537], [-0.034311541977370845, -0.5712533802360051, -0.3509153306170026], [-0.19011063063625624, 0.9076117971320681, 0.2648118949616054], [-0.12751533790218086, -0.21646909956930718, 0.026352007673721145], [0.880301051320612, 0.11156339926419698, -0.8741433410868445], [-0.7636211152220331, 0.37770527290798295, 0.7977487064472093], [0.21067651553390818, -0.07314232289644813, -0.13704287674345592], [-0.8757434784644925, -0.49030984557156565, 0.5335872738342414], [0.1997812711942315, 0.2733763158853313, -0.1979825259794662], [0.7080412757387952, 0.40780433398726484, -0.24471564387966968], [-0.8253976926799569, 1.9466039794419205, 1.5476927666852267], [1.172354309443152, -1.9257631657915781, -0.9595013468907032], [-0.2657702428219312, 0.1502624398755969, -0.13456678340297618], [1.1625193187317544, -0.6792388029411306, -3.1217596133998713], [-1.7492146751244118, 0.893665884377282, 1.6757427846379875], [0.647973246049959, 0.002105073953232624, 1.5228884691238533], [-1.4884963565435645, -2.1599252748853885, 3.0639551926842934], [2.3065741795935217, 2.746100261399136, -1.9529438191333066], [-0.41130685691389435, -0.37556264993157135, -0.9575412870134757], [3.1022760978503516, -2.2034368695935735, -1.548165435991903], [-3.109426847269706, 0.32742583428300837, 1.6497372999394635], [0.11201395285101984, 1.94866811329493, -0.3990361015276325], [2.098022941373395, 0.564935222622907, -0.7528884864695158], [-1.1704462865538157, -1.0146345355612103, 1.7882640981209443], [-0.25826173911082667, 0.06833627342314917, -0.3874539689477947], [2.8988635121844606, -1.3522331673353418, -0.8485021153035578], [-1.915919502248865, 0.47890507239212293, 1.0288362968397937], [-1.5801291558039454, 1.0726514406440097, -0.5524593547760415], [0.6186373941264117, -1.822925068472003, -1.1604551848787452], [0.8791388919243798, 1.0913934291160823, 0.39327343876027077], [-1.7126890460405924, 0.249791852048436, 0.6534371297785132], [-1.0646290716774816, 1.0267504809084964, 2.1885803095506953], [-0.008432680616048554, -2.072850048481127, -1.9287162648543918], [0.9135396773359837, 1.0273749247631883, -0.09810706783715198], [-0.8585409175508618, -0.3124665011890452, -0.6019421938447181], [0.10913587377908217, 1.2489874469439544, 0.14345470093475776], [0.27722358385673873, -0.43665103822463674, -0.11028979398556495], [1.103348927084038, 0.4011327584980738, -2.130559068052238], [-0.09396188811006863, 0.24874504130869554, 1.7068088664089103], [-0.9791583190665257, -0.6437278951211854, 0.4276959062501626], [1.7566689736397967, -2.1850157758801623, 1.6399456733846416], [0.2960150074673078, 0.7455122434359677, -1.0021369856360567], [-1.983493867440977, 1.306713812177696, -0.5543673776653779], [-0.5344545569657579, 1.1615956621966894, -0.16424000846468334], [0.4446213702032738, -0.7261501475248606, 0.5857890455202224], [-0.23617420595892893, -1.0688310584496794, 0.05821117650425922], [-3.4155127464601835, -1.659169003994706, -1.3017919804063394], [1.8847320008395299, 2.5548643308997367, -1.073345267149223], [1.6247118451795537, -0.9836118179468634, 2.6463366827807873], [4.9507122996359145, 0.730126640682864, 1.2288968332023735], [-0.9158076227248995, -1.4266373871881466, -0.36213970890508973], [-3.869340327104506, 0.8769490020173005, -0.8578817823709093], [0.5656377219594354, 0.5747441948403592, -1.0037718143389656], [-0.5905417570809331, -0.1701227899457601, 0.2760614244605065], [-0.03995937645811976, -0.2242373545783009, 0.7535519580651261], [-1.382631441094997, 2.707627581685062, 2.154942733294826], [0.49177989047948617, -1.972956377393051, -2.2824680449530192], [1.061246667464567, -0.9135656958299292, 0.499108432940801], [1.2577860343131897, -1.3836158074492682, 3.240330226725156], [0.8409914433846244, 2.2335185850102253, -0.777788185175356], [-2.2413024511155863, -0.7612274137790476, -2.0618528983734974], [-1.701739596505196, -4.962897627633722, 0.4986964734533306], [1.4561423593223397, 4.996114571570805, 0.12248466209781912], [0.13797910888392803, -0.09730179544953886, -0.8882193463113581], [1.4353188913346275, 3.5023538064189355, 0.13224203096894607], [-1.4571440713392412, -0.34693320011864437, 0.647795453007998], [-0.10927984277891391, -2.9612645334970766, -0.65575711215532], [0.3368779194918415, 4.823915505808195, -1.6725988832862397], [0.04077028618608774, -2.5545000719844997, -0.8649327942301387], [-0.34991925594045575, -1.696262703529669, 2.4097418445030727], [0.5640679394913904, -1.6113166572132807, -0.09290857274684179], [-0.26761278583483805, 0.1318226995748578, 0.17733685103371477], [-0.5124255654252377, 1.358707435912113, 0.01067378359204389], [1.8365500864681281, -0.7680312499457949, 0.011905499095423693], [-0.7429580946136514, -0.39411557068097336, -0.1388541975636282], [-1.1358330167749904, 0.9213148706100296, 0.4973478481838223], [0.7450265648823184, -2.4493029645472, -1.612712983055022], [-1.4191180424378982, 2.1175064569229143, -0.2505871506800367], [0.29869708055152266, -0.3032910792991658, 2.0231156973043105], [1.438493147595978, -1.8982572812755305, -1.8809810012957209], [-0.13644401774114373, 0.18829280519259756, 0.9628880875192753], [-1.5708058621401424, 1.7181139020282283, 0.5349142170254617], [1.6740385732845573, -0.5713357721334992, -0.021024547581754444], [-1.1536036481397642, 0.4158648634115796, -0.638671634464444], [-0.5244417732123994, 0.3821778520172138, 0.3736242721326319], [-1.9620979925864637, -1.998263699170704, 0.4171688235998147], [1.561300439018721, 1.2363511317177582, -0.969648559529447], [0.3885979153982651, 0.6488318563501604, 0.6776083106538794], [-1.6377904748028234, -1.1874276902689098, -0.6043619137816493], [1.8290610966274827, 0.05336219651595021, -0.6441832187652317], [-0.2767400735109182, 1.1370558859904287, 0.9770248025629951], [-0.7654294005512451, -0.2451184968942591, 2.2416103366272746], [-0.5742238249614492, 0.5103917864818313, 0.11436298921273241], [1.4593036063367173, -0.23862384716389742, -2.3952582162067464], [-0.041444989098251034, 0.594544268732882, -3.543662501973069], [-0.29003422299236964, 0.5878228244636288, 2.361308418023531], [0.39603053183536185, -1.1476237309479578, 0.8355839330596186], [-2.7355844534294977, 2.1555801863964903, -1.8868091439395123], [0.8604706225184862, -0.9005000754536323, -1.2316504571449387], [2.1518291868526815, -1.7482129631075103, 2.8242294623018043], [0.41829759259548355, 0.12861071649728628, -0.09707023085342395], [0.6505620861975359, -0.9299009736120434, -1.0391699753518133], [-0.8420755472990202, 0.852209750690791, 1.016642296010671], [-3.0374596930164626, 2.4409250094967505, 1.2695333843295815], [0.5013503598357713, 0.08514378687037413, -0.4769710310088411], [2.5626828883303587, -2.7205023997724247, -0.7446753152140541], [0.594648342708664, -1.0240185390442194, 1.9070385229821356], [-0.8577039893289483, 0.9226981872047985, -0.6694038122297329], [0.5859538293152106, -0.018962148295008092, -1.393459470991981], [0.8666716969088295, 2.303005309507331, -1.355671944951805], [-0.3919495310600108, -2.666917311491675, 1.4386796134692539], [-0.6885143960327, 0.5639638655156085, -0.009372988987238796], [1.2065426104875345, -0.63754850280913, 1.1454555231191663], [-0.6870443511247795, 0.6377132866041182, -0.772809980000451], [-0.6487711465309542, 0.0654811773541967, 0.48265173552027446], [-0.8435976291948317, 2.3208973605105174, -2.7932978094162664], [-0.43448283039584534, -0.2981107971546175, 1.5395272960019981], [1.2598631774131719, -1.994096403723767, 1.36235436148014], [1.4634795746149698, -1.6587266895976327, 1.0667409061027244], [-0.06142359322339652, 0.3515376062638657, -0.6552324058607525], [-1.0979804444999506, 1.3568514500106676, -0.38136173859045674], [-2.8955895183629856, -1.6068458126703125, -0.9875839746892091], [1.3296664602532813, -0.6182471167172292, 1.0049903471387462], [1.8030556119289591, 2.1008936485387144, 0.22545155096242406], [0.3673820017935415, 2.459675670800138, 0.7717302125017129], [0.0503223691399847, -0.5061854632939761, 0.3208084639895371], [-0.4716415761656719, -2.2246853063157292, -1.1179973391753526]] | null | [] | null | null | null | -25.428749 | null | 5.270196 | 1.976048 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:10:12 | 3206621102788758558895574929186027650744343268484426818901193289086948889067839018565808198938374439657195509804480947230603475506971945623622385792639334 | PO_3206621102788758558895574 | null | null | null | [
"water_90k_train_30559"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 3331007379817713290327691821889497570939947993205008132923985996908747010593366247690028230093513335229810175112545325883772484384707161825329232144879204 | CO_3331007379817713290327691 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
7.331387769470215,
9.641377769470214,
1.23307
],
[
7.335287769470215,
10.605387769470214,
1.57572
],
[
7.5631477694702145,
9.569787769470215,
0.262054
],
[
7.2164177694702145,
6.13516,
10.358767769470216
],
[
7.362047769470215,
7.102437769470215,
10.480037769470215
],
[
7.995497769470215,
5.56436,
10.764527769470215
],
[
5.86624,
10.617317769470215,
7.471497769470215
],
[
5.16816,
9.865947769470214,
7.602657769470214
],
[
5.88014,
10.860077769470214,
6.5189477694702145
],
[
3.76204,
11.101737769470216,
9.964827769470215
],
[
4.27507,
11.959732769470214,
9.785887769470214
],
[
3.99135,
10.498207769470215,
9.163667769470216
],
[
3.35165,
0.163428,
5.08522
],
[
4.33884,
12.425660869470216,
4.95466
],
[
3.23285,
1.1771,
4.93075
],
[
11.675037769470215,
3.52136,
0.466828
],
[
11.744845769470215,
4.40405,
1.00488
],
[
10.845357769470215,
3.024,
0.659433
],
[
12.394090869470215,
8.965647769470214,
9.620677769470214
],
[
12.007354769470215,
9.271847769470215,
8.735347769470215
],
[
0.383497,
9.715547769470215,
10.176997769470216
],
[
3.47666,
3.84709,
6.853817769470215
],
[
2.9343,
4.73095,
6.748177769470215
],
[
3.71437,
3.71055,
7.795517769470215
],
[
8.077517769470216,
11.888662769470216,
10.914267769470214
],
[
7.721947769470215,
10.949287769470216,
11.061477769470216
],
[
8.952067769470215,
11.982986769470214,
11.365047769470214
],
[
10.543347769470214,
11.075837769470215,
6.232337769470215
],
[
9.977507769470215,
11.432707769470214,
6.997987769470215
],
[
11.177257769470215,
11.740742769470215,
5.89068
],
[
8.167147769470215,
9.072957769470214,
11.168327769470215
],
[
7.971357769470215,
8.936477769470216,
10.184147769470215
],
[
9.197537769470214,
9.067247769470214,
11.312867769470214
],
[
8.795057769470215,
3.92018,
11.588645769470215
],
[
8.077687769470215,
3.17337,
11.387657769470215
],
[
9.742937769470215,
3.5276,
11.487578769470215
],
[
6.06458,
4.19168,
6.13
],
[
6.24115,
4.77128,
5.31636
],
[
5.0849,
4.22911,
6.4082577694702145
],
[
4.44352,
8.500297769470215,
8.272977769470215
],
[
4.62069,
8.073937769470215,
9.215117769470215
],
[
3.48345,
8.338407769470216,
7.973687769470215
],
[
0.93247,
7.432307769470214,
5.34396
],
[
1.05436,
8.168147769470215,
6.04698
],
[
1.53419,
7.557937769470215,
4.53608
],
[
0.0809688,
5.6011,
1.9847
],
[
11.747088769470215,
6.232637769470215,
2.18712
],
[
0.925752,
6.04126,
2.38122
],
[
4.09196,
7.339597769470215,
5.26053
],
[
3.99094,
7.935247769470215,
6.0789
],
[
3.63155,
7.744767769470215,
4.46753
],
[
8.320747769470215,
12.004499769470215,
1.89875
],
[
8.513017769470215,
11.723617769470215,
2.88598
],
[
9.215327769470214,
12.282230769470214,
1.49031
],
[
11.942023769470214,
5.26761,
6.320647769470215
],
[
0.0616342,
6.07119,
5.91313
],
[
10.986697769470215,
5.52664,
6.425417769470215
],
[
4.36555,
7.826797769470215,
11.095907769470214
],
[
4.51089,
7.116397769470215,
11.729581769470215
],
[
3.76422,
8.649777769470216,
11.390297769470214
],
[
7.720807769470214,
8.811387769470215,
8.606417769470214
],
[
8.049947769470215,
9.747337769470215,
8.343697769470214
],
[
6.793617769470215,
8.633527769470215,
8.242217769470216
],
[
9.236627769470214,
5.679,
6.1025
],
[
8.795467769470214,
5.02854,
6.7406777694702145
],
[
8.933137769470214,
6.619087769470215,
6.345657769470215
],
[
3.35913,
2.83103,
4.4127
],
[
3.38285,
3.29652,
5.28615
],
[
4.11543,
3.08536,
3.74442
],
[
0.165962,
2.57063,
6.534457769470215
],
[
0.046654,
3.60981,
6.604467769470215
],
[
0.727232,
2.24961,
7.285967769470215
],
[
10.649047769470215,
11.691242769470215,
12.105975769470215
],
[
11.306937769470215,
12.200310769470216,
0.219686
],
[
10.868577769470214,
10.713807769470215,
12.221733769470214
],
[
5.523,
4.22475,
11.150557769470215
],
[
5.96917,
3.3147,
11.184967769470214
],
[
6.08763,
4.9956,
10.910777769470215
],
[
9.448217769470215,
4.03178,
3.84527
],
[
8.880347769470214,
4.42761,
3.09991
],
[
9.627937769470215,
4.66246,
4.63144
],
[
1.58965,
8.872987769470214,
7.4918277694702144
],
[
1.10623,
8.599427769470214,
8.361077769470214
],
[
1.85143,
9.852267769470215,
7.459437769470215
],
[
5.02039,
4.29932,
2.64099
],
[
4.63775,
4.59291,
1.71541
],
[
5.50028,
5.12075,
2.97352
],
[
1.67099,
3.44215,
2.05262
],
[
2.08209,
3.2199,
2.98412
],
[
0.993747,
4.19104,
2.14811
],
[
7.8211477694702145,
8.318707769470215,
5.17562
],
[
7.266307769470215,
7.428617769470215,
5.16678
],
[
8.860037769470214,
8.254017769470215,
4.99387
],
[
2.17815,
11.595832769470215,
7.280097769470215
],
[
1.87257,
12.427894569470215,
7.8386977694702145
],
[
2.70148,
11.920274769470215,
6.477817769470215
],
[
6.01754,
1.52011,
1.64271
],
[
6.616817769470215,
0.658996,
1.63918
],
[
6.1878,
2.06197,
2.51315
],
[
0.00520042,
1.00379,
1.33058
],
[
12.136469769470215,
1.82999,
0.83545
],
[
0.701282,
1.23334,
2.0371
],
[
10.584627769470215,
7.554227769470215,
1.96563
],
[
10.393127769470215,
8.215917769470215,
2.75929
],
[
9.815987769470215,
6.999557769470215,
1.66589
],
[
2.39389,
5.9676,
9.080847769470214
],
[
2.65739,
6.367627769470215,
9.964797769470215
],
[
1.55547,
6.373297769470215,
8.712997769470215
],
[
5.80882,
12.091559769470216,
4.545
],
[
6.370247769470215,
0.485313,
4.49389
],
[
6.418147769470215,
11.311747769470214,
4.24795
],
[
8.375667769470216,
10.942207769470215,
4.36808
],
[
8.722597769470216,
11.177177769470214,
5.27901
],
[
8.091607769470215,
9.997067769470215,
4.25962
],
[
7.033897769470215,
2.06084,
4.61863
],
[
6.660797769470215,
2.46681,
5.45575
],
[
8.017707769470215,
1.83388,
4.71101
],
[
10.798677769470215,
8.821117769470215,
11.846132769470215
],
[
11.012837769470215,
8.363037769470214,
0.259042
],
[
11.624448769470215,
8.794007769470214,
11.253417769470214
],
[
8.405207769470215,
5.37238,
1.63344
],
[
7.551777769470215,
5.98509,
1.47334
],
[
8.662047769470215,
4.64274,
0.928892
],
[
10.573427769470214,
8.471647769470215,
4.5612
],
[
11.384457769470215,
7.8812777694702145,
4.47374
],
[
10.778477769470214,
9.401857769470215,
4.93521
],
[
5.17719,
0.830919,
9.570027769470215
],
[
4.51467,
1.54894,
9.270977769470214
],
[
5.94016,
1.18283,
10.157657769470216
],
[
6.882257769470215,
1.74287,
11.378777769470215
],
[
7.345307769470215,
0.86833,
11.072017769470214
],
[
6.371047769470215,
1.59958,
12.277509769470214
],
[
1.76539,
3.20578,
11.588094769470215
],
[
0.996677,
3.47609,
12.176038769470216
],
[
2.36279,
2.55749,
12.075594769470214
],
[
9.531587769470214,
2.27128,
1.49229
],
[
9.542047769470216,
2.75125,
2.3678
],
[
8.608427769470214,
1.85454,
1.40982
],
[
8.242957769470216,
11.557323769470216,
8.308157769470215
],
[
7.226517769470215,
11.397157769470216,
8.122007769470216
],
[
8.374277769470215,
11.648458769470215,
9.380517769470215
],
[
7.683567769470215,
4.34044,
8.139527769470215
],
[
7.165937769470215,
4.14932,
7.297167769470215
],
[
7.257117769470215,
5.07811,
8.707497769470216
],
[
1.02774,
11.151037769470214,
10.904937769470214
],
[
0.359306,
11.878339769470214,
10.993707769470214
],
[
1.96152,
11.500055769470215,
11.173677769470215
],
[
2.2709,
9.817287769470216,
1.48006
],
[
2.90027,
10.448387769470214,
0.994434
],
[
1.40671,
10.277757769470215,
1.67532
],
[
3.55673,
1.63579,
0.616946
],
[
2.85024,
1.96476,
1.31632
],
[
4.48908,
1.66287,
1.04893
],
[
6.05812,
6.2177077694702145,
4.08117
],
[
6.376817769470215,
6.782227769470214,
3.2812
],
[
5.33289,
6.795197769470215,
4.62973
],
[
3.42797,
5.24326,
0.43918
],
[
2.68397,
4.5902,
0.621168
],
[
3.91754,
4.84186,
12.075734769470214
],
[
3.99891,
11.367657769470215,
0.219587
],
[
4.06709,
12.354132469470215,
0.395744
],
[
4.22315,
11.197597769470216,
11.677833769470215
],
[
1.2369,
1.50856,
8.844347769470215
],
[
0.227011,
1.50773,
9.059637769470214
],
[
1.78092,
2.27068,
9.279877769470215
],
[
6.487547769470215,
7.108117769470215,
1.65035
],
[
5.60588,
7.0065377694702144,
1.12311
],
[
6.806487769470215,
8.060307769470214,
1.59636
],
[
0.0514742,
10.915577769470215,
2.39801
],
[
12.406636469470214,
11.838621769470215,
1.97976
],
[
12.390534969470215,
10.804747769470215,
3.40865
],
[
2.87022,
9.599567769470216,
4.13819
],
[
2.76769,
10.540947769470215,
4.60044
],
[
2.45986,
9.605727769470215,
3.16587
],
[
3.56941,
2.9413,
9.395977769470214
],
[
2.97022,
2.94597,
10.180777769470215
],
[
4.32875,
3.57348,
9.516657769470214
],
[
9.024947769470215,
1.87593,
8.655167769470214
],
[
8.574907769470215,
2.6993,
8.287827769470216
],
[
8.712667769470215,
1.0161,
8.180747769470216
],
[
0.246203,
0.221476,
4.84089
],
[
1.2187,
0.0397762,
5.0844
],
[
0.0206046,
1.16786,
5.04785
],
[
11.193077769470214,
1.14427,
9.851967769470214
],
[
10.875367769470214,
0.690579,
10.671737769470216
],
[
10.402537769470214,
1.49804,
9.322457769470216
],
[
2.41318,
7.007197769470215,
2.06319
],
[
2.65845,
6.447127769470215,
1.23852
],
[
2.55293,
8.034637769470216,
1.8565
],
[
10.159377769470215,
1.85076,
5.56762
],
[
10.955607769470214,
2.14701,
6.16619
],
[
10.037507769470215,
2.49293,
4.80464
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13175953732421058020553868767757365509220528973830901352487648710009874977010090961691693507166320631098370531047235496931232927681281710230106375551228337 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.090534818815881, -0.17443015161843706, 2.20663714434887], [0.4470063988149443, -0.2466605263020955, -0.37669358713506895], [0.600094880774588, -0.20313852419633208, -1.7856839308046828], [1.4468494205681397, -4.272579282687468, 0.6245002280954636], [0.5418654913245669, 2.774668567751291, 0.39025225797163293], [-1.755749653520389, 1.3958835273445698, -0.9552256410523265], [-1.2671570285492262, -1.5469295575294921, 2.321838362708213], [0.9611925489971606, 0.7118356394391799, 0.3530627236506375], [0.20284798434727405, 1.0985745334450394, -2.863317913039255], [0.821425535937611, -1.6394816769092804, -1.3812698065785158], [0.20335881411173728, 1.0785142746130616, 0.22571867416693117], [-0.7749348236726665, 0.3473776827235465, 1.216555394240893], [-1.706778511499307, 1.6341218671565083, 0.10352845469226193], [1.238580049365756, -0.832140819027498, -0.30900170507863656], [-0.24131502672099328, -0.8597074133627515, 0.09214015989231812], [2.7697554088112497, 2.49045554913766, -0.5900257236176807], [0.018591905126163676, -1.1374071356586928, -0.60046781252114], [-2.8718779975473234, -1.3727270677330778, 1.040722412157228], [0.508410044526316, -0.36337775557532964, 0.674442727223844], [-0.20627722184929045, 0.5175078445759246, 0.009719815511532264], [-0.12155753643022793, 0.1665187948927431, -0.6495386921023464], [-1.8748449731402415, 3.401735953916044, -3.8021649121528918], [1.0962632238995478, -2.0579110965407543, 0.31470669351775243], [0.37950488540587984, -0.9644882248969233, 3.454930764787611], [-2.264051287655265, -0.19259279495865664, -1.137259697526335], [-0.16161951248280612, -0.4330583178523294, 0.07187088582564487], [2.795110431161136, 0.24670822687432892, 1.406451372302099], [-2.305624504564511, -2.724947225821447, 1.1590892139466065], [0.07405774024176384, 0.10757086136826056, 0.062336842360883445], [2.2793154707699563, 2.571086861874754, -1.2000986968203666], [1.8304791045475122, 0.4474183583024147, 1.1040991269927998], [-0.2998692137037673, -0.22392816814191527, -1.1355207948476445], [-1.4516541691167417, -0.2581446558880719, 0.14822736000749334], [-1.0935226092039554, -2.909119135214644, -0.7664874859716954], [2.17676791329944, 2.2910714936176633, 0.5774978187829242], [-1.1981950103466878, 0.771396308496079, 0.04497903776671124], [0.23259276026733136, -0.26859021392405724, 0.27029182342809266], [-0.10305968815967723, 0.38538810052852235, -0.5994791097512111], [-0.26526808588878303, -0.15859269435381337, -0.14321663171515644], [0.2860542607018402, -1.0641954301117234, 2.1987405314364117], [-0.530681875343661, 1.078137006450852, -2.233032906456576], [-0.08169590278103009, -0.01698049306780593, 0.144003257515442], [-0.8111829221544006, -0.23934499308775345, -0.2669215611790194], [0.39348679041062384, -0.22829710691692987, -0.04910600454803274], [0.2045808160440441, 0.17836501518612766, 0.11922411116488266], [0.5827969187164903, 0.858415161496792, 1.214968266110218], [-0.258790348179486, -0.08915930776929575, -0.44840706107234357], [-0.46883591523521584, -0.45324216453054833, -0.8344304464947018], [0.6306189105883129, -0.3158332943055924, 1.5308718103494632], [0.012061566694940096, -0.16156790913648086, -0.191800965459582], [-0.7384005217575319, 0.8444605759106907, -1.047725723444224], [1.2309869855493285, 0.5107820638910138, 1.841779803751173], [-0.8218158133467935, 0.20183543129122844, -1.6111692190809228], [-0.5724892586984162, -0.18417754673355155, -0.18743332760926465], [4.3649059084530615, 2.330068879626305, -1.5053259857106431], [-1.8266110217809484, -2.8135228520432323, 1.410939562507697], [-2.2000674746276316, 0.39994111147537, 0.0779514078607074], [-2.7344960130994442, 6.537797066154622, -3.202616419751159], [0.23360271147398234, -3.1143920431976384, 3.4847002582769164], [2.3268295771300904, -3.400391665062193, -0.5204219158978202], [0.6580727581164691, 0.37598501681661994, 0.15070692248049913], [-0.227882545580065, -0.5750954445086234, -0.0892594789709859], [-0.3322795843285407, 0.035693601011599047, -0.2773896685764241], [-0.11168221705321475, 0.7260764284586818, 0.1604430429149039], [-0.12501409335088715, -0.6076619260970698, 0.38630134966600926], [0.23378917734725843, -0.01916483236284351, -0.2616679936098579], [0.46584812484714133, -1.875213568471136, -4.681724436396057], [0.49493246466254875, 1.551938117614, 2.656128309335609], [-1.0870136493019238, 0.2449237918312336, 1.588663221818068], [-1.7264831842473631, 3.5186110287192136, -1.642135563291721], [0.1018606692303556, -2.2719262184894355, -0.49789857297233536], [1.4809640025463433, -1.0903006523703715, 1.9439240745655344], [-0.7264536966208915, 0.2846275799504955, -0.49537911547527985], [0.8655355560065429, 1.257825062054108, 0.8749846057244156], [-0.2601064503315623, -1.2497766745936345, -0.2846041633059445], [-3.7484020308301806, -2.2137922301838815, 1.0847934044852414], [0.8552886058076749, -0.10977939786266744, -0.11551734306078093], [2.5962380726887337, 2.259749563322943, -1.0099512066510208], [0.623580907976056, -1.145221356673657, 0.2351512455053052], [-0.1729310527256107, 0.9069439891208004, 0.05580750130526111], [-0.47732661709276286, 0.2130454994076456, -0.41400150560351634], [-0.18081942644831947, -1.471549644153731, 0.5983646509272124], [0.5119095319619852, 0.8110745117629612, -0.7293287402018688], [-0.02215461750212051, 1.0876727844818763, 0.213105775585286], [-1.56989521485205, 0.12827594520852087, -3.6794443490433], [0.38690801421650506, -1.3432177591832275, 2.1260925599249276], [0.7916907337735661, 0.4893818526208428, 1.5517126239998056], [1.8030295934350136, -1.4064947364586748, 2.349474339693988], [-0.6556140104386198, 0.5004440489633365, -1.7995994886498654], [-0.6108188366957901, 0.5198668546936496, -0.20869780906935317], [1.235201981568499, -1.8943935349246244, -0.41080816911327234], [2.1039291394990225, 2.1920797969863646, -0.294322938077719], [-3.1736578359898213, -0.387412339357482, 0.42126239998057285], [-1.2557912831107017, 1.8526858891299935, 1.9827826952731333], [0.6163564394905232, -2.1856922567227453, -0.9927790006469931], [0.5959839587311995, 0.23854926081458702, -0.7537904609262931], [2.434494105076555, -1.6013862653574162, 1.4187928112635795], [-1.620011170606734, 2.1631645773816026, 0.1629768105836295], [-0.5006738789931884, -0.7599134798348, -1.5034526541465674], [0.3101586607760796, -1.270318275563604, 0.25064178951732224], [-0.02324912881409439, 0.837192743268582, -0.14353492462442305], [-0.26707723850112663, 0.24160730113631435, -0.17120819478485308], [1.9309018183458135, 2.868096643093911, 2.216168585964237], [0.03865645700964245, -2.0791551968472524, -2.055690851724072], [-2.1198741398719543, -1.0457873456452846, -0.1902303157084055], [0.8814285193915835, -0.5932606896982374, -0.3959420689559472], [0.1789534667908616, 0.2613189121494225, 0.6907693321746431], [-1.006156842950636, 0.32974755122607813, -0.379276789942291], [1.3497917653201228, -2.4368270967003345, -0.5477933715284825], [0.1393624254786969, 1.4043829020334322, 0.1500399817523629], [-1.135004761384392, 0.9610971478526936, 0.4991517970973768], [-0.20927021593615408, 2.683460737225353, -1.8409515483605745], [0.7299184927313, -0.21417383476174864, 1.3100398429870619], [-0.443268408518108, -2.555124515839192, 0.46348044189810117], [0.44289981318721344, -1.238432611233398, -1.589205273775266], [-0.5254348123979858, 0.9812571442447958, 1.0985875426920122], [0.32803726889072754, 0.1879016605002836, 0.2471397002322584], [-0.1445080162979846, 1.1996520460076356, -1.4341957596793136], [0.03107197929621708, -1.111713872887515, 2.233015560793946], [-0.1446368078430148, -0.03908502496908136, -0.6881544735331206], [-0.7854462952266471, -0.11088952027100864, -0.9991968958202158], [2.7503629579905393, -2.288517344795347, 0.03377491053974498], [-1.4343215157333833, 2.154548119469986, 0.8915193586267787], [-1.1628705684000187, 0.9352217556238975, 0.06444520765360018], [0.9712183419974918, -0.33952790310019026, 0.24353136876358383], [0.029098910172016934, -0.4048000652196915, 0.08688052134123601], [0.38882947999437995, -0.5619040680782567, -0.10384154390273939], [0.09854938223422542, 0.23846600163396142, 0.2275529779900887], [-0.5810189882968814, 0.25729471841918566, -0.3325467075330478], [-0.7235959987025443, -0.5754120028516269, 1.7601294333345476], [-0.2015548651981829, 0.717416606390489, 0.41368364633581545], [1.1371252686409499, 0.36461406767930643, -1.699671126236529], [0.7257642065313358, 0.2242460274096161, -1.3450954271629607], [-1.335208399463672, 0.31330126120312984, 0.5536171777566161], [0.722550922529067, -0.821863513919027, 0.4684456378260334], [-1.0416764236018963, -0.9880436347489129, -0.9618386749301403], [0.67593879062571, 1.1040904541614847, 1.6542254901450617], [0.2645625510612944, -0.13993656691176087, -0.47948615209023904], [-1.243939859118528, 0.08845203837554401, 5.200142928260074], [1.9133653534265487, 0.2842312315593924, -0.10867057637902353], [-0.6232816952956829, -0.14428512453318484, -5.56683023626527], [1.2967097012556525, 0.4652930636429708, 1.6453748657879352], [-1.3223856183642, -0.06080999040784856, -1.1873713168653612], [0.2528694062406225, -0.3827901539080645, -0.20780537472702262], [2.3253551958065124, -0.9815346748468811, 0.6641220579587971], [-1.4512248639666407, 1.5209023907526804, -0.09116793550188808], [-1.094233781371799, -0.7761663657194201, -0.7546317255638642], [1.4749320483666457, -1.9902456666198332, 0.07562795635137455], [0.7937375219639452, 0.4848763167526144, -0.45138184221344535], [-2.1520156527259577, 0.9023690706020506, 0.46926522038531654], [-1.6443341260301154, 1.0199466447417491, 2.340723452896986], [1.7252950063571855, -0.7293244037862112, -1.9107808496946297], [-0.17198874960321794, 0.028373731381599376, -0.26667438548653716], [-2.1034477973610306, 3.544464738869722, 2.3548861864346513], [-0.03365778395283368, -0.7721638540674711, 0.22623774312114384], [2.6386742363138387, -2.9666677074064243, -2.1452291622218405], [1.2495902087203583, -0.47949916133721177, -1.6739344993087752], [-1.10974947659463, -0.4465901029118164, 0.8033296733985184], [0.35624608638486904, 0.6154934927746643, 0.3801232582786512], [0.39415459842189166, -1.0538313966901007, -0.8404320457647964], [-0.2547379677474749, 1.324662236584431, 0.47106049646755577], [-0.39002719799900437, -0.21354808998235944, 0.22708637966533277], [0.09657067576967042, 0.5392202777734413, -0.11996433731763202], [0.9181709692582821, 0.09286564223183172, 0.4596427140411405], [-1.0884316572219532, -1.069043542816901, -0.5407076683439922], [-2.529808521230224, -1.3494144971579132, -1.2049815008508047], [1.4091963234133489, 0.10571834459934121, 0.921965332958667], [0.7916343603700178, 1.8017850421412873, -0.14500453589077783], [0.16336491978498316, -1.7315828090606802, -0.3123186294151216], [-0.23056852143837173, 0.7708846114484843, 0.8642910047128166], [-0.1627339713068049, 1.2618319101217146, -0.4928986857191425], [-1.9498693004320806, 2.974269444054167, -1.2753701998046878], [0.5506207145372264, -3.023062793033288, -1.5844438893832402], [1.5424023395829758, 0.1492533559520774, 2.7938268521264913], [0.5041777028445152, -1.0746071641055794, -2.499917608102506], [-1.7862303191775382, 0.31944379398209577, 2.540580177723659], [1.441515629309313, 1.364891164639826, 0.6804269808313083], [-0.08689353058820877, -1.802726044338983, -0.3041032899518311], [-0.5181669797558771, 0.9933037069415607, -0.23023375014960634], [0.2547366668227776, 0.9386258419150999, 0.5211287516500062], [1.0200463823018735, -2.1376274255740983, -0.4587364031687056], [-0.2623032785036937, -0.00975736887112693, -0.05945832964738002], [-0.6620188963648695, 1.9989705349228897, 0.6249815702334552], [1.682108642823319, 0.6484285696940051, -1.098973483685537], [-0.6583155973932938, -1.204083862809685, 1.921929774350275], [-0.8078612277606922, 0.4101542376321089, -0.5826538169997901], [0.4176185099035061, 3.880098974350968, -0.7600348994732122], [0.14418018327427137, -0.07806719015876486, 0.6100122633834796], [-0.6827166082985119, -3.238543623474232, 0.7131192184738245], [1.0705222605561366, -0.19642748732465704, 1.71242452468548], [-1.1663570465887152, -0.5911835465982553, -1.0256100035905522], [-0.14313987715801724, 0.9174424514278082, -0.8436193112731196]] | null | [] | null | null | null | -24.732714 | null | 7.776697 | 2.001337 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:26 | 6359302402711595964974059919184944022505653817983739917713328271283368878212077392448297824471471158341028532652407970289313999036779698248702663875599977 | PO_6359302402711595964974059 | null | null | null | [
"water_90k_train_6671",
"water_10k_train_4816"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 2269748904293073419277183931194668982589024250634796243203117513745082709576823351590596710685213518605413686373762610766324190539325709103922940670963113 | CO_2269748904293073419277183 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C10H8 | C5H4 | A5B4 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5555555555555556,
0.4444444444444444
]
| 2 | 18 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.58196771,
3.2082344999999997,
4.5942359999999995
],
[
2.3591944099999997,
3.80021956,
4.76641312
],
[
2.1632289699999996,
5.19450885,
4.7974071899999995
],
[
3.34710173,
5.96516383,
4.90485671
],
[
4.64396584,
5.396930429999999,
4.60013176
],
[
5.81745808,
6.181342239999999,
4.6623458
],
[
7.06830044,
5.62239501,
4.879507289999999
],
[
7.2023341,
4.25039144,
4.816354169999999
],
[
6.10849941,
3.46476019,
4.45201219
],
[
4.7789078,
3.97518498,
4.51325814
],
[
3.71045731,
2.08789721,
4.57532605
],
[
1.4363227899999997,
3.2009461299999997,
4.79397209
],
[
1.2778600299999998,
5.7332385299999995,
5.0986826999999995
],
[
3.36309261,
7.119301719999999,
4.92099011
],
[
5.572055929999999,
7.257244119999999,
4.61026952
],
[
7.92230943,
6.20417488,
4.9021834
],
[
8.0855059,
3.7551426899999996,
5.15703695
],
[
6.21669729,
2.36719322,
4.5324887
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6840781862454715198832886899092357775144364175001453719594295303003432226833029977363490612568226663378068579084521818476352293426112432330222876778997901 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.0391223396306764, -1.420799525921358, -0.1421579520171271], [-1.6634677369807793, -0.41344295211469645, -0.5225511477733373], [2.7928594111494447, 1.4168395551141082, 1.5059788979823525], [0.19708754707829657, 1.1115618056097607, -2.084154635693384], [-0.7957651336504987, -0.17235472940766297, 1.0943019328488688], [-0.4607316035046044, 0.8321908651214281, 0.18888460755004657], [-1.9888653381623658, 0.3575653640420945, -0.9879487168806252], [-1.2869305127984971, -1.3690699072700876, -0.4149149412632499], [-0.1287990504984276, -1.0271824276512411, 1.585538311473462], [0.016479278515402082, 0.5033332894466387, -0.4243458717387985], [-0.3990570581669451, 1.0068325776695406, -0.008906854339017507], [0.38095919158371105, -0.18483763738415265, 0.09526199773227144], [-0.7811142416563027, -0.3594973497995708, -0.2957368198397087], [-0.4251528657896699, -1.649747838123338, 0.30682373810738006], [0.7961721306501329, -0.14708891566625557, 0.19528356037721611], [1.7711969428052792, 1.4837690617123986, 0.47486949928058864], [0.9217242050851412, -0.28021893423695565, -0.21432941997188268], [0.022689232735861983, 0.3180526553282406, -0.35402639013127196]] | null | [] | null | null | null | -10,489.962727 | null | 3.474978 | 1.515288 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 12067840873822834313268436456073142574150198422612541288398930669364325588764451604881797724488971513036965053809307011683316373278104168713290106455641852 | PO_1206784087382283431326843 | null | null | null | [
"naphthalene_10k_test_9788"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 2292471433814062999384399579341856907537333761152165308578446138876297726434942787842452344372112868018707993500779415722828022601976580393977154814318616 | CO_2292471433814062999384399 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.45073467,
3.99256112,
3.8763269599999997
],
[
5.11820464,
2.68901008,
3.8384468899999997
],
[
3.83386837,
2.1578338199999996,
3.83452973
],
[
2.76305049,
3.01755862,
3.82179668
],
[
2.97224922,
4.45316217,
3.71643796
],
[
4.2696255999999995,
5.06570464,
3.7200542999999997
],
[
1.6673313699999999,
2.4870229,
3.9880918
],
[
4.4441561499999995,
6.280773229999999,
3.45252288
],
[
5.92573604,
1.92101036,
3.77343884
],
[
3.64439264,
1.1891027999999997,
3.5768497
],
[
2.10550002,
5.03605544,
3.69816463
],
[
6.45564675,
4.33472176,
3.57470938
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4157590333429088953046540202432766319500766482401137375626252597423080119004412831633638042872237985130526869967335830706235132930070446892566250973485753 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.196562060400237, 2.1230190894361485, -0.9528180956431939], [1.1339567548950689, -1.5665456640165176, -0.36555711236023786], [1.9337434485187843, 1.6642049228962734, -0.24134990647091098], [-1.9154048123404945, 0.19723158818743114, 0.8232124028233019], [0.7270586024963643, -1.3278335600228297, 0.3579172897197121], [1.5315831983784496, 0.40926153876691246, -1.06711132614696], [-0.5457484429927825, 1.026383623399995, -0.5362655123015774], [-0.519462201456929, -2.5651751129492033, 0.9503323529989914], [-0.5539372675820873, 0.46870456451024706, 0.025808737253596455], [-0.025097222182057788, 0.20122140876262962, 0.3384102230370462], [0.8587590372259007, -0.5489716311575652, -0.001969179257477384], [-0.4288890345707796, -0.08150076781802117, 0.6693901263471194]] | null | [] | null | null | null | -11,279.26742 | null | 3.199993 | 1.691261 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:33:21 | 1324942121168801914166072828825600801690525172987268640112087366684799188279951286195508537442859310773252501730155585724994833201850157271685594945806924 | PO_1324942121168801914166072 | null | null | null | [
"uracil_10k_test_2227"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 5874534956304013390360312166839118628530232812691192766034204380723424816195386907733372771483761707610887915361910832243609706327396409122672473940469805 | CO_5874534956304013390360312 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.66576782,
3.94218438,
4.37568381
],
[
5.19139655,
4.19326951,
4.27757585
],
[
4.5618117,
5.419090150000001,
4.2643121100000005
],
[
3.13580322,
5.48460151,
4.06803832
],
[
2.30705354,
4.3862404900000005,
4.15177077
],
[
3.03474823,
3.1346145400000003,
4.19723191
],
[
4.37367143,
3.06909734,
4.20163204
],
[
6.89440778,
3.2756137400000003,
5.18245601
],
[
7.033151930000001,
3.4081140100000002,
3.52207553
],
[
7.22051848,
4.89369387,
4.62112029
],
[
5.10592778,
6.30820659,
4.3124369300000005
],
[
2.55651158,
6.4492302200000005,
4.24492626
],
[
1.17674835,
4.37524078,
3.92514318
],
[
2.4805483400000004,
2.2049433400000003,
4.03777908
],
[
4.8327294300000005,
2.11059873,
4.28566637
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11659820713025386555579685605482549996422211718997395980178031409459593361266760574228946220559556017993953145904954281942465203163357012009989874192145832 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.11825307211995055, 1.8675660792288173, 0.770666709868849], [0.30790687092810215, -0.2409874688585819, 0.03157873126019308], [-2.124574750744044, -0.8600017178069089, -0.7611010413946167], [-0.6597623010760214, 2.0532864062599665, 1.9671273836809176], [0.2563177878064481, -2.1729846423900026, -1.2595894254955156], [-3.4017017087764443, 0.42861350971490003, -0.8762467076121712], [1.0556966375186492, -0.090178694013501, 0.579125934108916], [-0.008354258390594798, -0.5877425940791219, 0.9859766609628438], [0.4688509894949348, 0.058241422085671235, -1.0331198369223118], [-0.19732908115297182, -0.7776412102918624, -0.64703053214067], [0.9465896215792864, 1.5976504748570162, 0.11792776625475268], [1.1713948477531098, -0.5704335991795887, -0.7729138747073626], [1.7377915111121076, 0.2635172900522206, 0.6950779181737308], [-0.11555585124148056, -0.029093857195240685, 0.3932272559408775], [0.44447661306896535, -0.9398113983837932, -0.1907069419784283]] | null | [] | null | null | null | -7,381.812112 | null | 3.538798 | 1.671295 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 1343762750619049431316322566153095791545648941833772426210963029497624425817394221140533009606993754443194411711083208823299885930297118930300711343402631 | PO_1343762750619049431316322 | null | null | null | [
"toluene_10k_train_6253"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 10858378458165800390421796750969163626124893657305402004383577951681344993652114589524271302061063819108053584913057080923150339927146068874820719776124911 | CO_1085837845816580039042179 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H12N2O2 | C3H6NO | A6B3CD | [
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
]
| 4 | 22 | [
[
32.92599868774414,
0,
0
],
[
0,
32.92599868774414,
0
],
[
0,
0,
32.92599868774414
]
]
| [
[
19.64812469482422,
27.767486572265625,
15.788029670715332
],
[
18.640546798706055,
27.360994338989258,
15.875535011291504
],
[
18.03626823425293,
28.180255889892578,
16.265113830566406
],
[
18.28707504272461,
26.976137161254883,
14.91895580291748
],
[
18.8151798248291,
26.145675659179688,
16.774993896484375
],
[
18.78498649597168,
25.015506744384766,
16.293039321899414
],
[
19.047229766845703,
26.350452423095703,
18.07364273071289
],
[
19.01273536682129,
27.3099308013916,
18.387235641479492
],
[
19.208642959594727,
25.256031036376953,
19.009498596191406
],
[
19.672151565551758,
24.403017044067383,
18.51386833190918
],
[
20.119287490844727,
25.880908966064453,
20.06256866455078
],
[
19.59501075744629,
26.782854080200195,
20.37837028503418
],
[
20.243417739868164,
25.299034118652344,
20.975868225097656
],
[
21.074064254760742,
26.093976974487305,
19.581829071044922
],
[
17.889341354370117,
24.72419548034668,
19.550907135009766
],
[
17.89117431640625,
23.541587829589844,
19.885448455810547
],
[
16.890295028686523,
25.604188919067383,
19.649799346923828
],
[
17.062164306640625,
26.543643951416016,
19.32115936279297
],
[
15.65750503540039,
25.253162384033203,
20.325544357299805
],
[
15.128355979919434,
24.443357467651367,
19.823238372802734
],
[
15.041666984558105,
26.151941299438477,
20.357955932617188
],
[
15.821429252624512,
24.777029037475586,
21.29224967956543
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5235408722274751538428610671132764656423599497280566049514368555804421523130545814367863610677419997174898211766498017059538127195560282120963828190310211 | 1 | GROMACS | AMBER-03 | null | [[-0.3834565579891205, 0.30479446053504944, -1.4558287858963013], [3.728285312652588, -1.6472488641738892, -0.034278109669685364], [-1.4351176023483276, -2.062126398086548, 0.7659037113189697], [-0.3459039032459259, 1.7861661911010742, -0.5267794132232666], [-0.7336347103118896, 0.21072052419185638, 1.5536726713180542], [-0.4560340344905853, 0.8683578372001648, -1.4242284297943115], [-2.5485646724700928, 0.7051928043365479, -6.346499919891357], [0.5574153661727905, 0.06630852073431015, 1.2187539339065552], [1.0751532316207886, 1.2145410776138306, 0.013416239060461521], [1.4806972742080688, 0.4042288064956665, 0.32729774713516235], [-2.127703905105591, 0.22163517773151398, 1.3342660665512085], [1.8958406448364258, 1.1885343790054321, 0.8076502084732056], [0.15653842687606812, -2.0366272926330566, -1.1975935697555542], [0.7735450267791748, 0.6346437931060791, 1.23194420337677], [5.461804389953613, 1.903812289237976, -0.31088992953300476], [-5.125447750091553, -0.9494691491127014, 0.5452554821968079], [0.36068516969680786, -5.546602249145508, 1.9296903610229492], [-1.195163607597351, 0.5269639492034912, -0.3793611526489258], [-2.5208539962768555, -0.921099841594696, -0.5768609642982483], [0.11951512843370438, 1.3512153625488281, -2.3002355098724365], [-0.8895111083984375, -0.6499410271644592, 1.3361310958862305], [1.2713059186935425, 2.4956204891204834, 1.220892071723938]] | null | [] | null | null | null | null | null | 6.875357 | 2.833492 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 185036126079877780887137930192213260662076508914893913553135151445336532862275929903591311795232138447041536552851083283490187181694098148446187623823182 | PO_1850361260798777808871379 | null | null | null | [
"ala_40k_test_5592"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 2568310953511333999105364901117569294463100455782452651132552971043973534229037057902768788098648288196664270790107190869044058727452060424493508166375985 | CO_2568310953511333999105364 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H6 | CH | AB | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5,
0.5
]
| 2 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
171.9325,
192.0052,
174.27345
],
[
172.99693,
191.8133,
175.18537999999998
],
[
174.26208,
191.73224,
174.58683
],
[
174.3832,
191.77378,
173.18706
],
[
173.26044,
191.80863,
172.33092
],
[
171.96509999999998,
191.92081,
172.91685999999999
],
[
170.99339999999998,
192.22899999999998,
174.74760999999998
],
[
172.94852999999998,
191.96257,
176.25472
],
[
175.23609,
191.5223,
175.07281999999998
],
[
175.37663999999998,
191.50761,
172.79869
],
[
173.48223,
191.72696,
171.23309999999998
],
[
170.96359999999999,
191.9953,
172.41440999999998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10877835439614753680053498495652292479877281186592537924945642529981102202407980370833524455596653937633217541145766052654346764697902429534155071484282361 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.5491140702811558, -0.11266403359507937, 2.875445306523877], [1.162458435455922, 0.9342117176889333, -1.605876016672651], [0.6151602479042103, -0.5156445041135239, -0.3924504737967748], [-0.3897172830447882, -0.9867649124998048, -0.23267027803362628], [0.20244219991570006, -0.02925113570726072, -0.4691171925004292], [0.598457623678911, 0.16307226376508424, -1.5699330283965842], [-0.7733362474046551, -0.05397268058135722, 0.14963735423138766], [-0.5288040339073014, -0.2492205379583808, 0.3144168474951996], [-0.7205457639290007, 0.31203396974569525, 0.4627516118456999], [-0.2257495667920758, 0.48626379630641464, -0.26002841219538847], [-0.5975328223301123, 0.11070702655447491, 0.8532275941739389], [1.2062756607396536, -0.0587749660458654, -0.125399566011521]] | null | [] | null | null | null | -6,353.888169 | null | 2.929574 | 1.210238 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:21 | 2912832401596236285125484267252055818285610540186486896091792395380429750636010005142028460602619632080478854950439746163932858339845440006443861910275855 | PO_2912832401596236285125484 | null | null | null | [
"benzene_10k_train_7522"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 13210806563382988874248529363826053267086449761245709880349074032666782215890903246822846778138014876102512300519747221061314848452992829899928299559134119 | CO_1321080656338298887424852 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.71725651,
4.098416630000001,
4.54642759
],
[
5.167844140000001,
4.214411160000001,
4.1374392900000005
],
[
4.57275858,
5.42839714,
3.8595599500000004
],
[
3.0930108900000004,
5.34056519,
3.7819911200000007
],
[
2.2608367400000007,
4.237680500000001,
4.222551750000001
],
[
2.9908463900000006,
3.020430030000001,
4.38176665
],
[
4.350337690000001,
3.111259080000001,
4.4046539000000005
],
[
6.839351570000001,
4.628659010000001,
5.4664819200000005
],
[
6.9408341,
3.0517761500000007,
4.569350580000001
],
[
7.4107420500000005,
4.647606570000001,
3.8598448500000004
],
[
5.016803800000001,
6.340135050000001,
3.6663939800000005
],
[
2.696594320000001,
6.3436582900000005,
3.7418681600000006
],
[
1.1638392000000004,
4.334013120000001,
4.304405280000001
],
[
2.3973093800000007,
2.2340097200000004,
4.89231829
],
[
4.845054330000001,
2.1776048200000004,
4.64775176
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9475510790225890129701471232471638309903223144357659881001010783526333140467410184343191957546325838905190009599886978744537636962808697689290196074481983 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.8256985155672825, 1.110439232718664, -2.1171794495821854], [2.3633160616211395, 0.2341419563224201, 1.0734643930721288], [-4.539198224140767, -3.2678259724420466, -0.2852066656171626], [0.8425103624722156, 0.4764923401025154, 1.6727596153804345], [2.3170017698480705, 0.9965967102170782, -1.7497134653994362], [-2.769212695839077, 1.6951974179194698, 1.4571307914610268], [1.4254590985754705, -1.6027160594743042, -0.1902924876286486], [0.08956344907757074, -0.019885527617303868, 1.1992613522776563], [0.5842548819511036, -0.6979847294801313, 0.34149371130677403], [-0.552301972594135, -0.5247691447493131, -0.027444364152575604], [1.1841719440795044, 1.8795671662559423, -0.34586780663201805], [-0.8290940846266771, 0.30335332924864566, -0.4333792127803031], [0.5284414673395484, -0.047608493774772866, -0.04222995456813014], [0.7480919183878096, -0.2971970440434409, -0.7262294748483981], [0.43269453941550934, -0.23780118120341914, 0.1734330177108407]] | null | [] | null | null | null | -7,381.37411 | null | 5.600388 | 2.015867 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 3358958754202476092852592683485841548927786359768065679577099099588992128491670141685978274996575598519568821302110857408664158014675275318183742942602608 | PO_3358958754202476092852592 | null | null | null | [
"toluene_10k_test_5030"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 4368110898128843295449089182677058238272023178281067756785246023573193005308327263604049580262050630141366216884208443106576264122738821321081918190438702 | CO_4368110898128843295449089 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C9H8O4 | C9H8O4 | A9B8C4 | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.42857142857142855,
0.38095238095238093,
0.19047619047619047
]
| 3 | 21 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
7.34899031,
4.29058477,
4.9193367
],
[
6.62425294,
6.92135502,
4.03772518
],
[
8.08237637,
4.94706084,
3.9355936600000003
],
[
7.755603020000001,
6.30676015,
3.53978482
],
[
2.59440763,
7.51101682,
5.67068756
],
[
6.3596573,
5.04333537,
5.70819245
],
[
5.9964952,
6.30452494,
5.118243
],
[
5.97903676,
3.19580373,
7.13058304
],
[
3.3170576400000003,
5.17300564,
5.56056866
],
[
5.12643713,
5.15998512,
7.81846676
],
[
5.7065417,
4.36330345,
6.85882445
],
[
3.6721245700000003,
6.28917809,
5.66577242
],
[
4.85388949,
6.91901936,
5.4607578100000005
],
[
5.0315280300000005,
4.59004794,
8.56731937
],
[
7.45900007,
3.29225749,
5.2665888800000005
],
[
6.31253718,
7.96476801,
3.7274632700000003
],
[
8.98531667,
4.504660400000001,
3.38079565
],
[
8.22924978,
6.814819480000001,
2.69355145
],
[
3.01728464,
8.27024875,
5.00179792
],
[
1.6721385400000002,
7.11721013,
5.27905784
],
[
2.60152623,
7.94119226,
6.63999955
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9043966612857326640284994063049347253400970896709920981252182510307180758553578780880040749137983651993594343682236160567406253070502747165636348161726436 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.9454719327999536, 2.268592831570744, 1.273660401041013], [0.7245973852758936, 0.8758502446792065, 0.4373853286231515], [1.0401309783588808, 0.8650245857150878, -1.2841119405103822], [-0.0958257295066046, -1.326811602862688, -0.34835198351629904], [2.369830147999799, -1.464714308941212, -0.8346446719118744], [0.38369513402710914, 0.40174144273583084, -2.8040142953218643], [0.12782749886342834, -1.9894124681502547, 0.48483566351152096], [-0.6100049584883795, 0.19049489436730802, -0.4073147860084458], [0.4905111037302793, -2.894602680919022, 0.09185005794524774], [0.16428672139903705, 1.2948021045719698, -2.003865940285152], [1.6991499815690752, -0.561322476418844, 1.0751622419980427], [-3.1906150693295503, 4.569727444982173, -0.9605019878399456], [-0.17752629467135672, 0.9763465881947172, 1.1743452344445742], [-0.311683744724509, -1.0863381918247068, 1.321583499639181], [0.5841814932167605, -1.003549236312005, 0.02809024271405646], [0.14541720895381618, -1.310326047712047, 0.24086099532769886], [-1.448858121888344, 0.18859097376762735, 0.9321305414760785], [0.4532809277092575, -0.3390931167236456, 0.19925842698886262], [-0.18158103461739214, 0.011643884849434329, -0.1051031440681768], [-0.6509497186726618, -0.07435514556867674, 0.23838017108040435], [-0.5703919764045852, 0.40771027999902054, 1.2503659446723059]] | null | [] | null | null | null | -17,637.744741 | null | 5.655528 | 1.872706 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:44:25 | 5088298346515347512794853816214421824640804251403771425587255028813276703128731720529547317380065482508065194963863154692913511002277131869074536296139352 | PO_5088298346515347512794853 | null | null | null | [
"aspirin_10k_test_2855"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 5453452849175958092223072356341480957669681378044921364654336738602481631782680797014230325998801803133211463433185485168944270265123608658258569572253397 | CO_5453452849175958092223072 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H6O3 | C7H6O3 | A7B6C3 | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4375,
0.375,
0.1875
]
| 3 | 16 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.66474498,
4.722554509999999,
4.8381804399999995
],
[
5.12289985,
4.74994131,
4.676396619999999
],
[
4.342724,
5.91574636,
4.926851269999999
],
[
4.791797949999999,
7.151216139999999,
4.952398489999999
],
[
2.9089554599999996,
5.7446249499999995,
5.105337919999999
],
[
2.2746537299999994,
4.57150771,
5.07867511
],
[
3.1181655999999993,
3.4341227699999997,
4.9024807
],
[
4.43226242,
3.4244828199999997,
4.773265899999999
],
[
7.37952684,
5.72778766,
4.768692349999999
],
[
7.04638759,
3.4421977099999994,
5.118083619999999
],
[
5.646257779999999,
7.081043769999999,
4.5614741599999995
],
[
2.4678413899999994,
6.73031426,
5.1199841699999995
],
[
1.2032168799999994,
4.4517260499999995,
5.09173359
],
[
2.5348918499999997,
2.5005209099999997,
4.932393599999999
],
[
5.09181424,
2.6002500699999995,
4.674408199999999
],
[
8.02031483,
3.5089585199999993,
5.308544759999999
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12493622816729313581851395965388456894478554511541505288319845178460690984437172678353104632677101375580703991317402588233305997149711220974836211630565858 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.645043624090307, 0.9944587164472757, -0.5757066456795628], [0.5212114400368314, -1.4056650221129694, 1.4781372162190336], [-1.4857733914361577, -3.2602071612271453, -0.305539051309744], [-0.8666316651605118, 1.2407707523347193, 0.38861091737443715], [2.003020738385108, 2.913550976850714, -0.36833164365019544], [1.059217246348558, -1.4627068319308443, -0.483447278104174], [-4.014483810154314, -1.7668714636649527, 0.5716432856037676], [2.719800485313264, 3.76142033690065, -0.7293898124856082], [-0.138264211937157, -1.0275287506395916, 0.15989263229174142], [1.6751376531140931, 0.7502297453787755, 0.17140434762205337], [2.2842426467658976, 0.4185023344242646, -0.4708096105022002], [-0.807920500079394, 0.2291592777191463, 0.30644284941535566], [-0.34954634928902717, 0.060438979587504715, 0.18775883396054255], [0.46996208912762066, -0.14541106047680452, -0.09052953017469322], [0.10858705309677044, -1.0863598272239918, -0.04797174577805618], [-0.5335158000412867, -0.21378100236675684, -0.19216476480269337]] | null | [] | null | null | null | -13,487.603473 | null | 4.698681 | 2.090634 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:44:25 | 6737246766852512567664127048887695430547580719410884224399142364309097661226011305732291437801873956474549462743915696385529608477834405956103696082633388 | PO_6737246766852512567664127 | null | null | null | [
"salicylic_acid_10k_train_2285"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 954700608518415357196139377741175052851234070901280059432746746239619946107228963268452407759287985393400731582547442166469990243906607254797622602523708 | CO_9547006085184153571961393 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C10H8 | C5H4 | A5B4 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5555555555555556,
0.4444444444444444
]
| 2 | 18 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.4552203400000003,
3.2434609,
4.78271921
],
[
2.25760596,
3.90958627,
4.55653576
],
[
2.32941212,
5.24886166,
4.46759877
],
[
3.48157659,
6.07362213,
4.64352983
],
[
4.71646306,
5.49062135,
4.55765451
],
[
5.96830186,
6.14903197,
4.73002656
],
[
7.16091397,
5.46626125,
4.84877033
],
[
7.09342392,
4.0512991,
4.79844838
],
[
5.87339283,
3.39134314,
4.8249789100000005
],
[
4.63989839,
3.96291342,
4.72788081
],
[
3.69197837,
2.27232544,
5.0032029399999995
],
[
1.34100566,
3.33348027,
4.49380265
],
[
1.3510818599999999,
5.73342697,
4.28791881
],
[
3.4267971399999997,
7.17540188,
4.70490221
],
[
5.84636022,
7.27102206,
4.79304257
],
[
7.90592773,
5.88736234,
5.3902804
],
[
7.99173033,
3.4122675300000003,
4.57001097
],
[
5.99376575,
2.33466045,
4.75958383
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4456711932551820512645903185198940257180650456571406198973722409336849198848737330315428056801148222534908053347195886535840646920610861164721368719465450 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.22182236473418637, 2.3204028940804458, -0.5657438293585748], [0.9714368386055474, -2.8528189691299244, 0.3518454062094003], [-1.1112618078213328, 3.9901805845444938, 0.019878053459765867], [-1.7645569917547392, 0.3312005584024124, -1.1580014632584175], [0.4136509505813399, -3.167766647347935, 1.3785598373106938], [-0.916786241487616, 1.2075510979804445, -0.2331512812178563], [-3.076737318412594, -1.343440096212054, -0.3831821751959626], [0.2523991393233977, -0.8223749374840637, -0.673390035794943], [2.7385298116651318, -0.8990483722504957, -0.6306983505163803], [0.21074844637068024, 3.873151447278726, -0.3681982856566114], [-0.5168011901618003, -3.0150877728906376, 0.42379287581546293], [-0.34075948793435706, 0.1824876547081332, -0.062067842438288466], [0.44321373264566455, 0.25178714383500456, 0.2618550696146487], [-0.37228125555711666, -0.3721212567366218, -0.13906897478894664], [0.6147134683563076, -0.9891617079385026, 0.11289116777071809], [3.0961471753238867, 1.7601070245597237, 0.7262246463002568], [-0.5565238973275538, 0.7303086161933903, 0.816915977727302], [-0.29923579404540745, -1.191581215709793, 0.12056411120607861]] | null | [] | null | null | null | -10,489.199433 | null | 4.142081 | 2.217145 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 6791423764771195625816846058940002413227265901062022642293108596629487332959663827054109065266515871170486614662282162033400629111999421708181203045785084 | PO_6791423764771195625816846 | null | null | null | [
"naphthalene_10k_train_5633"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 4599252048354078767448801502635506621961396483004357463704451318930160197098064997664933535814242360640554547151022660575031281973623780323075707156258891 | CO_4599252048354078767448801 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
10.753577769470215,
7.215797769470215,
6.267347769470215
],
[
11.179867769470215,
8.100217769470214,
5.9234
],
[
10.618757769470214,
7.325927769470215,
7.263947769470215
],
[
6.695827769470215,
6.327197769470215,
9.004027769470214
],
[
7.1244277694702145,
6.743017769470215,
8.134987769470214
],
[
6.567137769470214,
7.038457769470215,
9.695157769470214
],
[
7.985977769470215,
12.146855769470214,
2.36781
],
[
8.391917769470215,
11.213987769470215,
2.3445
],
[
8.067177769470215,
0.201731,
1.48837
],
[
5.55365,
10.120057769470215,
6.854047769470215
],
[
4.72911,
10.079527769470214,
7.462787769470215
],
[
5.912697769470215,
9.149447769470214,
6.875547769470215
],
[
4.63477,
12.289316769470215,
5.5491
],
[
4.21754,
0.291425,
6.307397769470215
],
[
5.21515,
11.489914769470214,
5.8681
],
[
0.733762,
5.73773,
4.97982
],
[
0.17325,
5.99607,
5.78576
],
[
0.204678,
5.992567769470215,
4.12393
],
[
4.35285,
1.48041,
3.05504
],
[
3.63223,
1.0418,
2.5238
],
[
4.29477,
1.15207,
3.99906
],
[
7.912217769470215,
0.318112,
12.283542769470214
],
[
6.950117769470215,
0.0381837,
12.128550769470214
],
[
8.358187769470215,
0.330284,
11.324997769470215
],
[
3.39862,
10.171357769470214,
3.3656
],
[
4.08767,
10.451037769470215,
4.05772
],
[
3.15482,
9.190687769470214,
3.45176
],
[
4.56374,
5.5708,
5.76242
],
[
4.73761,
4.80033,
6.408247769470215
],
[
5.48946,
5.81397,
5.41817
],
[
5.5081,
11.790458769470215,
11.809842769470215
],
[
4.99504,
0.0588825,
11.272887769470215
],
[
5.17248,
10.887827769470215,
11.597784769470215
],
[
3.49501,
0.88977,
7.810287769470214
],
[
2.64072,
0.321745,
7.705307769470215
],
[
3.77208,
0.970025,
8.781927769470215
],
[
7.412137769470215,
2.70539,
6.05051
],
[
6.437017769470215,
2.93841,
6.30092
],
[
7.329607769470215,
1.78076,
5.61362
],
[
11.626482769470215,
3.1925,
11.886427769470215
],
[
12.138601769470215,
2.32432,
12.020164769470215
],
[
11.724170769470215,
3.74638,
0.280054
],
[
5.86896,
7.343747769470215,
2.99441
],
[
6.0594177694702145,
6.377427769470215,
3.22072
],
[
4.85444,
7.475487769470215,
3.139
],
[
0.210642,
8.951887769470215,
5.51451
],
[
1.1144,
8.448077769470215,
5.74261
],
[
0.456522,
9.894317769470215,
5.21115
],
[
4.89273,
3.34615,
7.2863077694702145
],
[
4.17103,
2.64286,
7.338497769470215
],
[
5.56174,
3.04611,
8.046287769470215
],
[
6.598037769470215,
3.74346,
9.590797769470214
],
[
7.220117769470215,
3.59371,
10.425737769470215
],
[
6.5167177694702145,
4.76311,
9.388567769470214
],
[
10.237997769470216,
6.561077769470215,
8.745857769470215
],
[
9.865007769470214,
5.90358,
8.072797769470215
],
[
10.589147769470214,
6.063837769470215,
9.579927769470215
],
[
9.514507769470214,
2.84633,
3.18689
],
[
8.525957769470214,
2.67602,
3.18644
],
[
9.763297769470215,
3.06424,
4.15104
],
[
9.195097769470214,
4.46485,
7.271047769470215
],
[
8.502137769470215,
3.92719,
6.726427769470215
],
[
9.538057769470214,
3.91726,
8.085147769470215
],
[
8.735367769470216,
9.563547769470215,
5.12109
],
[
8.931337769470215,
10.428367769470215,
5.6509
],
[
9.357817769470214,
9.481637769470215,
4.29448
],
[
6.631187769470215,
2.93189,
2.42372
],
[
6.8075177694702145,
3.11171,
1.45301
],
[
6.04422,
2.12499,
2.60116
],
[
1.42258,
11.667535769470215,
7.312447769470215
],
[
0.745039,
12.168569769470215,
7.8835077694702145
],
[
1.26035,
11.799753769470215,
6.328657769470214
],
[
3.02839,
7.542787769470215,
3.52191
],
[
2.69002,
6.821947769470214,
4.19799
],
[
2.86184,
7.382277769470215,
2.51919
],
[
3.59275,
7.6831977694702145,
11.023877769470214
],
[
4.48119,
8.127277769470215,
10.893567769470215
],
[
3.45058,
6.922597769470215,
10.305707769470215
],
[
0.437645,
3.05389,
5.48184
],
[
1.02896,
2.85284,
6.28496
],
[
0.673084,
3.99472,
5.13272
],
[
8.644117769470215,
0.704946,
8.700947769470215
],
[
8.794837769470215,
0.296768,
7.828917769470215
],
[
8.842307769470215,
1.71351,
8.664247769470215
],
[
7.888767769470215,
8.181347769470214,
1.31703
],
[
8.071437769470215,
7.289537769470215,
0.950678
],
[
7.1396777694702145,
8.128127769470215,
2.03004
],
[
5.29468,
5.33896,
0.112698
],
[
4.61532,
4.79669,
12.100352769470215
],
[
5.04317,
6.31633,
0.0396528
],
[
1.20894,
3.20062,
7.967597769470215
],
[
0.885732,
2.31285,
8.450617769470215
],
[
0.702793,
3.99692,
8.314977769470214
],
[
3.39401,
9.996827769470215,
0.62029
],
[
3.46084,
10.235317769470214,
1.6174
],
[
3.32001,
9.008947769470215,
0.418918
],
[
3.60803,
4.65093,
3.19072
],
[
3.45485,
4.97211,
4.16297
],
[
4.48379,
4.19741,
2.9385
],
[
7.220247769470215,
0.425463,
4.88885
],
[
6.17464,
0.511347,
4.84414
],
[
7.571387769470215,
0.161018,
3.93502
],
[
6.876547769470215,
5.33932,
4.20575
],
[
7.833297769470215,
5.46387,
4.03061
],
[
6.672717769470215,
4.36651,
3.98005
],
[
3.28529,
9.657317769470215,
8.163907769470214
],
[
2.88762,
8.775687769470215,
7.834997769470215
],
[
2.64807,
10.343977769470214,
7.811847769470215
],
[
4.39991,
2.08509,
10.228177769470214
],
[
3.90707,
2.66969,
10.905687769470214
],
[
5.30933,
2.44899,
9.970737769470215
],
[
12.110742769470216,
11.152687769470216,
11.031427769470215
],
[
11.507671769470214,
10.402827769470214,
10.601607769470215
],
[
0.631562,
11.056047769470215,
10.632887769470216
],
[
11.433967769470215,
5.96637,
11.087417769470214
],
[
11.842024769470214,
5.12958,
11.529273769470215
],
[
10.898157769470215,
6.547667769470215,
11.769991769470215
],
[
7.9199877694702145,
5.70911,
0.0614525
],
[
6.912287769470215,
5.4,
0.0348661
],
[
8.513417769470214,
5.20786,
11.865605769470214
],
[
9.733827769470215,
9.860617769470215,
2.37684
],
[
10.735357769470214,
9.834517769470215,
2.187
],
[
9.135167769470215,
9.174317769470214,
1.92238
],
[
12.422722969470215,
0.573574,
0.496637
],
[
11.853433769470215,
0.606962,
1.34908
],
[
12.197904769470215,
12.205496769470216,
12.329647769470215
],
[
3.9275,
5.52995,
9.050787769470215
],
[
3.98956,
4.53309,
8.824977769470214
],
[
4.80298,
5.97572,
8.928647769470215
],
[
2.35565,
7.315847769470214,
0.740965
],
[
2.28896,
6.3291477694702145,
0.928129
],
[
2.7061,
7.432747769470215,
12.238480769470215
],
[
11.600787769470214,
4.43254,
1.90842
],
[
11.672476769470215,
5.40398,
2.25304
],
[
10.778717769470214,
3.95839,
2.29371
],
[
10.113227769470214,
9.731097769470214,
9.586017769470214
],
[
9.138497769470215,
10.004287769470215,
9.707397769470216
],
[
10.224857769470216,
9.025337769470216,
8.836907769470216
],
[
7.395437769470215,
10.605447769470215,
8.996717769470216
],
[
6.755787769470214,
10.478137769470216,
8.207397769470216
],
[
7.8723877694702145,
11.488449769470215,
8.836857769470214
],
[
1.18945,
5.93819,
8.928977769470215
],
[
2.14143,
5.78966,
9.216667769470215
],
[
0.67876,
6.3824,
9.693297769470215
],
[
1.33243,
11.443327769470216,
4.50809
],
[
2.16572,
11.001807769470215,
4.13922
],
[
0.779004,
12.024772769470214,
3.84162
],
[
11.318077769470214,
7.043317769470215,
2.47387
],
[
11.465257769470215,
7.835017769470215,
1.89922
],
[
10.523037769470214,
6.988937769470215,
3.09786
],
[
7.209957769470215,
7.527467769470215,
6.607687769470215
],
[
7.964147769470215,
8.069107769470214,
6.22782
],
[
7.161667769470215,
6.628457769470215,
6.11346
],
[
10.784317769470215,
0.402953,
2.52014
],
[
10.101147769470215,
12.125374769470215,
2.66049
],
[
10.364387769470214,
1.32711,
2.49983
],
[
1.6995,
4.84291,
1.48734
],
[
0.759985,
4.61133,
1.85126
],
[
2.37962,
4.7579,
2.22633
],
[
6.345667769470215,
8.456477769470215,
10.671147769470215
],
[
7.084477769470215,
8.374217769470214,
11.394697769470215
],
[
6.626097769470215,
9.210787769470215,
10.079307769470216
],
[
2.79922,
0.756274,
0.469009
],
[
3.23597,
12.292293769470215,
0.561832
],
[
1.77548,
0.693007,
0.2981
],
[
3.22969,
3.44679,
12.288498769470214
],
[
2.59487,
4.05168,
0.345296
],
[
3.04283,
2.49267,
0.0377786
],
[
8.686387769470215,
3.01121,
11.716545769470216
],
[
9.686617769470214,
3.14927,
11.819976769470214
],
[
8.404867769470215,
2.08606,
12.020461769470215
],
[
2.50165,
10.966377769470215,
10.528297769470214
],
[
2.86531,
10.397797769470214,
9.787537769470216
],
[
2.65775,
10.517977769470214,
11.406297769470214
],
[
9.206977769470214,
6.655177769470215,
4.05614
],
[
9.819997769470215,
6.774407769470215,
4.86627
],
[
8.868497769470215,
7.467077769470215,
3.57919
],
[
10.949547769470215,
1.27616,
5.33949
],
[
11.012527769470214,
0.896679,
4.44186
],
[
11.529431769470214,
2.14024,
5.46895
],
[
12.111567769470215,
9.282307769470215,
1.02805
],
[
0.63741,
9.035517769470214,
1.18734
],
[
11.931439769470215,
9.889717769470215,
0.247891
],
[
0.245566,
0.919474,
9.342727769470216
],
[
0.796474,
0.638909,
10.155787769470216
],
[
11.732428769470214,
0.670785,
9.528327769470215
],
[
9.358327769470215,
11.932127769470215,
6.247637769470215
],
[
10.099367769470215,
0.0979074,
5.94355
],
[
8.511287769470215,
12.310297769470214,
5.85983
],
[
2.50452,
7.314867769470215,
6.868147769470215
],
[
3.25154,
6.833917769470215,
6.388267769470215
],
[
1.80449,
6.6271477694702146,
7.174017769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3636946824945114094402026983176443672337015525018330858997297047981697324771809817421987316459492517124152780450558753969254532451469837319570640132994500 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.8049298107761664, 2.2024828581489055, -1.7763476278939072], [-0.23338502340797174, -1.6788823495740772, 0.2331192011281619], [-0.2733975643220534, -0.7452130307555943, 0.9196973875697513], [1.142654198604368, -0.1804855224426856, -3.651691288834771], [-1.2917531781590355, -1.125651112810986, 2.3322197417924664], [-0.16382154435372664, 1.4624605169354377, 1.372787777552284], [0.020393469011106426, -0.005233143051414278, 2.1148525705404735], [-0.0032027335029739135, -0.19009024948266562, -0.3812364161779526], [-0.08650151861276328, -0.20087318065681087, -1.1192332176377635], [0.32090559970026694, -2.4112595899832265, 1.1399873029749545], [-0.1628688338337557, 0.5679663771675574, -0.35465895825419375], [0.1887984312582717, 1.5573803192642663, -0.8452584763916859], [2.732288777529735, -2.696803888203735, -3.5382116274914877], [-1.9805060770529026, 1.9276625158495992, 3.5603143380981868], [-0.9241812413596918, 0.9057514748149651, -0.18246075977471451], [-1.4124746536504815, 0.5604903965738847, -2.114150071203945], [-0.016703569563912696, 0.05295717529353197, 0.3311182922154401], [1.3001311332094854, -0.4027658526347194, 1.5939926766612373], [1.1159505509849734, 0.6395996274151666, 0.06133643126867911], [-1.0895200975520065, -0.4075211660448247, -1.3946042847255828], [0.06190623628608548, -0.41055232058947494, 1.4024965612223836], [2.6965914038365137, 1.081159488164187, -4.748808786618862], [-1.1771113574195204, -0.6280560889346815, 0.5669690015663134], [-1.1651428502045922, -0.17382392070950697, 3.6333699326814837], [0.08382074645324562, 1.209768903736776, -0.1793597889379771], [0.18096946643007183, -0.031675001257560544, 0.03030465054560782], [0.009022996879515292, -1.0349809978265885, 0.23759568301148454], [0.7175640445228468, -0.06443653482228501, 0.29957910749627503], [-0.9164407394109066, -0.32786944960477904, 0.2790873753063678], [-0.2934248663950336, 0.47493725206543475, -0.7332618692032964], [0.14300414734793493, 3.3369152126664963, -0.5255172042954799], [0.43375864898102906, -0.6223276838510147, 0.6773481257144245], [-0.879876082586169, -2.4629149732963524, -0.27698941741122923], [-0.5462886352953013, -0.45056659606981975, -0.7151660066642036], [0.7374681923911516, 0.416556521708964, 0.12440742880039132], [0.013616518621436117, 0.23857137653444066, 0.615849078858586], [-2.4415277712731545, 0.15631434156731938, 0.4156246259841495], [1.5407805201270395, 0.47988510233073667, 0.01464047645066113], [1.0410172884219435, 0.05255865869460012, -0.14119022467836806], [-0.01851445674251925, -0.502226315798603, -0.5683870094863429], [-0.10296472065677617, -0.2640725360919875, -0.1575675656923608], [-0.08318329335158096, 0.6256840695699837, 1.1269173461830002], [-2.7358793296942134, 1.36391547111687, -0.5808195131766326], [1.020475687451974, -0.7082537601060166, 0.4401765441542515], [1.447148633248513, 0.33791952653279284, -0.15830822548667592], [4.053477545172442, -1.2230166535706912, 0.6106150251598836], [-3.535466676380238, 1.4538397226081632, -0.6301939418538698], [-0.3861309285306663, -0.02759157208944117, -0.012211129670970124], [3.109513575582857, -1.5606846679953446, 3.1787617972187965], [-1.3285953655858584, -0.42817985023754884, -0.5871463436210458], [-1.6151327029919533, 1.8980404604926513, -2.492020995190048], [1.5588373549252141, 0.7309809145674079, 2.4266105014110697], [-1.6983745379549116, 0.32523290888496875, -2.4849309555899], [0.4050606838007122, -1.5560360304104157, 0.11296536244629349], [0.3782369174676027, -0.03205612882970549, 1.5730434526194552], [-0.4331402761082578, -0.575702542700685, -0.6648462393736134], [-0.10279776865395923, 0.9494885631373448, -0.7291466107442502], [1.0981018641383629, 0.3615122295594375, 0.8862115858618972], [-1.4809206383897673, -0.21047443856426482, -0.7155172563324678], [0.3916837087802009, -0.07461540329532898, -0.3485962155233273], [0.08292180748742874, -1.891644247397717, 1.5070085149857853], [0.678631704749069, 0.4494738193241089, 0.4762772045036278], [-0.8017512180991583, 1.3138385431031043, -1.9984588378752952], [1.5868809549828016, 0.2758801622860195, -1.018719439110653], [-0.14891901830487778, -0.827318724816266, -0.5047848010365767], [-1.3547743069106855, 0.4452197955640202, 1.5149138007295586], [0.8258226614144001, 0.6191837824992672, 1.6695547194946168], [-0.09253130458463209, 0.020975285899884302, -1.1483956129350077], [-0.7597573688711269, -0.4076985254452198, -0.3019385512555658], [0.4421192583688485, -0.23414909984683782, 1.463288772326036], [-0.12964104885752795, 0.08471318079557616, 0.026029638533736448], [-0.26176426203745623, 0.05843840468471657, -1.4567668031770316], [-0.26816784703900864, -0.8064215377623748, 1.0932797699271308], [0.4618542860265077, 1.4263034831825128, -2.19931727471887], [-0.41780757762617665, -0.5456208272840335, 0.8987828548532297], [-1.5427796077451852, -3.2749304872570093, -2.729656573225582], [1.6128560847717224, 0.777371889272228, -0.296317689280207], [0.5867864211214664, 2.459341766794504, 2.1363742014490565], [0.23628348363350005, 1.1351218446071467, -1.2843595894628568], [-0.06977032608111179, 0.013352691092828784, 0.5776062291743638], [-0.3783674435788959, -0.8278260854482032, 0.31070418186580356], [-0.4316442127063917, 3.0280886987804267, 3.6072300190975746], [0.8934664092570332, -1.821992739105623, -3.7209481833020246], [-0.40526276077035556, -1.3908793036757192, 0.1310234981691653], [-1.1922107567392235, 3.269787498287116, 2.374673251080201], [0.4758132080282665, -3.4337777292099227, -1.4985048038812654], [0.6252764464981709, -0.09741974595542512, -0.9150270679065345], [2.17361100270072, 1.9691099767047753, 0.996824876455518], [-2.3227576828276204, -2.3747209516524346, -1.201486349830793], [0.0954462431896592, 0.314831148647125, 0.22125390060588399], [-0.6730637470447327, -4.311216746196529, 1.875625527958606], [1.2024186791971734, 3.0807284484478235, -1.6140399262462424], [-0.19575490925616595, 1.068085194956575, 0.31787921521283996], [-0.15025203247801872, 1.47528329803491, -0.19959176982999516], [0.024649010516675254, -0.6902359530487604, -0.3222576941023012], [-0.060859859187910766, -0.6906349032892579, 0.49404783586840195], [-1.095825245918132, 0.7310459608022716, 0.7034750300513605], [1.4081946113964472, -0.9667388246232089, -1.1591239052718671], [0.08784233833408787, 0.018576727671362137, 0.8389793465195061], [-2.026042777873179, -0.37959768470095206, -2.873217949985517], [2.654831721053992, -0.62470403963137, 0.4218014164468104], [-0.7073214307396364, 0.44172464454400856, 2.047104748722058], [-3.210972692723321, -2.4308558523398434, 0.8979112353060554], [3.6177501634828704, 1.3599476507901818, -0.4390794309928831], [-0.35203455949822465, 0.14228473599034192, -0.042866552879119814], [-0.0864160912243089, -1.211733300029661, 0.18524257041905387], [0.6756092230357338, -0.6084641629937225, 0.18073139721047055], [-0.8826990891792552, 1.9038165661485515, -0.3773865463571507], [-0.42959222081722354, -0.8230170004839439, -0.26160381465812566], [0.21759786856497598, 0.11108812810812592, 0.08043790859876533], [0.41965575797943844, 0.5943447936126331, 0.19048919972316322], [0.9094764558648286, -3.230031239538397, -2.160935659733605], [1.1121345052063005, 2.427989481590181, 1.0740998034736424], [-2.073253335137282, 0.4420498757183272, 1.1257508503711104], [-0.8474310206361348, 0.5270002584503732, 2.4328375942953584], [-0.5840111151006134, 0.8668711720290783, -0.6788181706223451], [1.4706043055403781, -1.5028065282135876, -1.7432564400108932], [-2.6571647126777713, 0.2211519948379308, 0.5592935458523919], [2.647680971634638, 0.7666392605197107, 0.1172887688569035], [0.18050677087940775, -0.7786901596321332, -0.48546606928204566], [-0.1371582253999476, 1.3906277915675798, 1.5443320445506], [-0.179589618967829, -0.7116014729936706, -0.7521339501450964], [0.1381373880554298, -0.5186266398155809, -0.7831002943558949], [0.4145890899251187, -0.6373316820262509, -1.2696201126427331], [-0.12429988569208328, -0.40886718946493833, -0.17559534650562952], [0.10478774979922395, 1.1778398752499943, 0.8774867175588408], [-2.327792261406074, -1.5629482769686027, 0.8509608629814072], [-0.08326134883341746, 0.6529471148092063, -0.07362756780853164], [2.409468650316645, 1.0711380315795134, -0.5124862752444437], [-0.2352926126557424, 1.1084875796382736, 1.1702728299275125], [-0.6166773342491844, -1.400809695531584, 0.5610931583502887], [0.42753719343709506, 0.39887348594047317, -0.926362458435456], [-0.33596206850496, 0.4572143212728941, 0.5688900337026225], [-0.5579579298298564, -0.6752926646927302, -0.545438697826415], [0.21631082039780544, 0.12363424588864431, -0.04351809933167162], [0.3100819062189404, -1.138391502012964, -0.9964345990463355], [0.1253293507691934, -0.07863699517617122, -0.2789095822644069], [-0.2982135702057022, 1.1540156076272348, 1.4340786764565585], [-0.5566873600421847, -0.053434181015866083, -0.7564486837243912], [0.140035003547188, -0.3163939928501179, 0.37097558944898035], [0.35564072275907044, 0.3062233635668233, 0.5222865746305807], [-1.4721003689422443, 0.5478757634259765, 0.659508111699129], [1.3614957511799386, -0.45119537634016926, -0.2717835504143012], [-0.25609743405612706, -0.2961841276779535, -0.5650869971709224], [-2.7769885501280975, 1.7310190750251946, -0.20224392164617278], [0.6353889678116539, -0.11215792185085158, -1.0062956082516785], [1.7924097114895934, -1.5366305703427328, 1.2650148392143803], [1.7367995170967523, -3.772048505410979, 1.1279710951877928], [-0.3187681804226444, 2.762661032795444, -1.236624325904186], [-0.9781002336460756, 0.7458591566885742, 0.08725648857874843], [-0.9381401633614507, -1.9335210134029934, 0.09413707930263499], [0.9693970474213071, 1.1800427744040463, -0.639222359252957], [0.037712462685143264, 0.973928601783481, 0.37880802340970626], [1.3846522107914305, 0.6158143875333254, 0.23316863626665835], [-1.0747155744970192, -0.8884101486002918, 0.08615287079389364], [-0.45792115702508013, 0.4612558606657612, 0.15085089148033087], [-2.2318880927229743, 0.06190146622886215, -0.9260675821707403], [0.8132123646821494, 0.09495275908782629, -0.7516439351757896], [1.4940556414165855, -0.30058992598605755, 1.2288491326301403], [1.4319494963686856, -1.116267109327977, 2.5162789043785656], [-1.650387762288101, -0.2177804316641602, -0.9055433268634012], [0.17950028880528282, 1.5476537389443084, -1.462178649917695], [-2.022447889293043, 0.5669473194880253, -0.2566988949078338], [0.16815188902938877, -0.531054807090213, -0.1282247755037614], [1.705343157916647, -0.06588056123626006, 0.537498720757381], [1.3821674446196357, 1.9089595551184448, -1.8988730522989075], [-0.7990539675601418, 0.5493848360748154, 0.8656873305545582], [-0.45973377876994964, -2.7567288161758707, 0.8823218210170456], [-0.3454857045721432, 0.42331786100226704, -0.474373518029949], [0.47798575227271545, -0.058180821594656144, 0.015857925146527486], [-0.10134116663457719, -0.4213738458629727, 0.2871626485439183], [-1.199678064501581, 1.3898732552431603, -0.39695505565355854], [0.6005371951716613, -0.7775583551455041, -1.4025269161319867], [0.4792216307351265, -0.6395172355176726, 1.8582538468343297], [0.6295001153486565, -2.304553409897088, -0.046413957707805376], [-0.20650705187914234, 0.7889891468188922, 0.3159018096729822], [-0.4625134212064603, 1.6092351776976408, 0.0921197787387275], [0.6208402932804638, 3.187183116425822, 3.7526647274215845], [0.5377458964498633, -1.1042769200347606, -3.5631026533660126], [-0.6950970750009106, -2.0147290694225455, -0.5260332377587322], [-0.8534456291532021, -0.7774369355070918, 1.415640237080517], [0.5914307222907376, 0.10098818240004996, -0.43063382785817494], [0.3881096349952213, 0.6899887773562782, -1.0331510304190885], [1.0585407440942354, 0.03330094030837119, 0.45107395670175693], [0.0905586691019977, 0.2720693202061359, -0.6040063276977276], [-1.0394084782129804, -0.1605241338877007, -0.13313706716067114], [-0.5570082548008458, -1.36719813776966, 1.1500347780535738], [1.6191959244631084, 0.9668298893520181, -0.21509749129681377], [-1.6169453247368228, 0.1887038973969364, -0.6331860686576017], [-1.2872693243690947, -0.0061943963102306454, 0.19101910971651984], [0.8534022649966263, -0.4275727520454872, -0.3023904057670859], [0.6077182995006184, 0.6885013867857273, 0.1619074504824696]] | null | [] | null | null | null | -25.399092 | null | 5.567019 | 1.869272 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 8379251126628131113283604267996629136357380155435656551545423259293316336756907733859416084249770689421457785047988215881655198656054537082614143079030599 | PO_8379251126628131113283604 | null | null | null | [
"water_90k_train_37072"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:53 | 4729311573450408198345246961971327878503187006173877411000175518333841365703001189712991246133591496098484419225647659260132066071263898055390976696046746 | CO_4729311573450408198345246 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.3620243700000003,
3.0502594700000003,
4.42886467
],
[
3.35383224,
4.40652776,
3.74429348
],
[
3.8227889,
4.32362449,
2.348542
],
[
4.72028361,
3.5944064,
2.0919173
],
[
2.8385180500000002,
2.8343657700000002,
5.48910832
],
[
3.97681348,
2.33844027,
4.00891474
],
[
2.3624517000000003,
4.81246958,
4.05963306
],
[
4.21465314,
4.99242153,
4.24603638
],
[
3.43072099,
4.98402278,
1.5207664800000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9091170923814193235396676441645561836779479347974307777174292641196643629390603564725783819738246674996086154424572903152038208353071118784214903985642432 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.05508647579760491, 1.7500142686117164, 0.825130220751123], [-0.2575695232075126, 0.6779245817416654, 1.943891918879047], [-1.7381857229283237, 1.9352528034702188, -0.7301827751436175], [2.5192154574287193, -2.0971189122251936, -0.9300077353155817], [-1.0564081789468633, -0.017049187703743092, 1.0260357498808648], [1.6530885203305992, -2.2199959070045048, -1.6306875655501032], [0.5912754395276762, 0.5308165551620116, -0.6909652551986737], [-1.239115434879585, -0.5416870474086372, -0.3010172648127235], [-0.41721408152711065, -0.01815715464352946, 0.48780270650965685]] | null | [] | null | null | null | -7,263.679439 | null | 3.407238 | 1.987246 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 9314589808687160158865607333498007362389243836339344870373387538847236360576088522871280239522253982189301432888524931396678431848423545124362238061799174 | PO_9314589808687160158865607 | null | null | null | [
"malonaldehyde_10k_train_568"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 3154140630815005587206374943713381791247532706439073977033390048566884155701961825718712858453050100551459581964039279156243364407739352030887107577778516 | CO_3154140630815005587206374 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
9.312717769470215,
11.090287769470216,
9.510697769470216
],
[
10.012317769470215,
11.774838769470215,
9.778937769470215
],
[
8.389407769470214,
11.497435769470215,
9.625927769470215
],
[
0.977466,
9.372577769470215,
12.097307769470214
],
[
0.165958,
9.080067769470215,
11.546568769470214
],
[
0.913481,
9.237087769470214,
0.643921
],
[
4.67138,
6.476517769470215,
6.6503977694702145
],
[
5.23768,
7.375937769470215,
6.957387769470214
],
[
4.7081,
5.77332,
7.404167769470215
],
[
3.90385,
2.60075,
5.95125
],
[
3.76965,
2.14495,
5.09068
],
[
4.30466,
1.91848,
6.6457777694702145
],
[
4.45773,
11.585120769470215,
0.695537
],
[
4.21678,
0.110809,
0.882305
],
[
3.86999,
10.903147769470214,
1.13579
],
[
11.615288769470215,
4.25562,
8.181617769470215
],
[
11.023777769470215,
3.66483,
8.731237769470216
],
[
0.0322618,
3.71198,
7.971177769470215
],
[
9.127447769470216,
6.747117769470215,
9.482337769470215
],
[
9.123857769470215,
7.5605677694702145,
8.862577769470215
],
[
9.302257769470215,
5.86764,
9.024417769470215
],
[
5.32933,
10.510997769470215,
5.13695
],
[
5.25747,
9.637137769470215,
4.61021
],
[
5.96981,
11.237197769470214,
4.72634
],
[
8.739537769470214,
8.907777769470215,
8.107937769470215
],
[
8.770597769470214,
9.722417769470216,
8.633857769470215
],
[
9.040747769470215,
9.000707769470214,
7.129907769470215
],
[
7.468527769470215,
2.91731,
0.073424
],
[
8.127887769470215,
3.65146,
12.413875669470215
],
[
6.878327769470215,
2.95778,
11.697374769470215
],
[
10.126057769470215,
11.349057769470214,
1.1368
],
[
9.884037769470215,
10.376677769470215,
1.10087
],
[
9.502187769470215,
11.906148769470215,
1.75943
],
[
7.002857769470215,
0.160479,
10.304837769470215
],
[
6.884677769470215,
1.01217,
10.789327769470216
],
[
6.301427769470215,
11.910870769470215,
10.594527769470215
],
[
3.93521,
9.967537769470216,
8.268317769470215
],
[
3.36289,
10.274557769470215,
7.429247769470215
],
[
4.79776,
9.602367769470215,
7.835977769470214
],
[
11.641009769470214,
3.70147,
0.565195
],
[
10.924857769470215,
3.00916,
0.395213
],
[
11.536035769470216,
3.98223,
1.51363
],
[
0.252045,
8.798617769470216,
2.2251
],
[
12.075962769470214,
9.294917769470215,
2.88897
],
[
0.252429,
7.830537769470215,
2.4923
],
[
9.673267769470215,
6.18194,
3.1906
],
[
10.393517769470215,
5.4439,
3.29512
],
[
9.635617769470215,
6.854917769470215,
3.94889
],
[
4.69554,
5.09127,
9.028387769470214
],
[
4.08856,
4.38902,
9.428887769470215
],
[
4.75475,
5.88784,
9.665697769470215
],
[
11.614065769470216,
4.2474,
3.16603
],
[
0.0919666,
4.74218,
3.20429
],
[
11.546478769470214,
3.42396,
3.71035
],
[
2.71774,
0.326846,
3.28898
],
[
2.80193,
11.790213769470215,
2.98592
],
[
3.03534,
0.979642,
2.5606
],
[
2.93054,
10.143247769470214,
2.496
],
[
3.52296,
9.411417769470216,
2.98029
],
[
1.98628,
9.864147769470215,
2.29925
],
[
1.52596,
12.321498769470216,
8.361937769470215
],
[
2.46874,
0.103508,
8.745847769470215
],
[
1.7114,
11.499686769470214,
7.762897769470215
],
[
2.1504,
7.987077769470215,
8.371177769470215
],
[
2.89809,
8.720837769470215,
8.475837769470214
],
[
2.18197,
7.455537769470215,
7.454437769470215
],
[
8.988797769470215,
8.125207769470215,
5.34817
],
[
9.028047769470215,
7.379297769470215,
6.04224
],
[
8.066277769470215,
8.075507769470214,
5.00426
],
[
2.54989,
10.991587769470215,
6.17416
],
[
3.31364,
11.022447769470215,
5.565
],
[
1.80996,
11.687099769470215,
5.82112
],
[
11.859626769470214,
9.034517769470215,
7.028497769470214
],
[
12.019237769470214,
8.767617769470215,
8.026207769470215
],
[
12.255416769470214,
8.233967769470215,
6.496817769470215
],
[
5.76684,
4.15687,
4.67665
],
[
5.32026,
4.08349,
3.78024
],
[
5.21554,
3.6987,
5.3455
],
[
11.175497769470216,
8.523377769470216,
10.684077769470214
],
[
10.286857769470215,
8.863517769470215,
10.410127769470215
],
[
11.463080769470215,
7.744967769470215,
10.090337769470215
],
[
10.769197769470214,
1.90539,
4.94248
],
[
9.870537769470214,
2.38403,
5.08549
],
[
10.687157769470215,
0.970802,
5.2734
],
[
6.1378,
8.628117769470215,
7.259777769470215
],
[
6.364547769470215,
9.152537769470214,
6.405287769470215
],
[
6.902177769470215,
8.654437769470215,
7.9632277694702145
],
[
7.2244177694702145,
0.493049,
1.68471
],
[
6.481707769470215,
0.00765565,
1.20016
],
[
7.244577769470215,
1.48666,
1.44937
],
[
4.89777,
8.539277769470214,
3.18855
],
[
5.61055,
7.972087769470215,
3.69541
],
[
5.26734,
8.632677769470215,
2.24487
],
[
6.598647769470215,
7.034077769470215,
4.55778
],
[
6.0606377694702145,
6.483987769470215,
5.23595
],
[
6.921077769470215,
6.480247769470215,
3.77335
],
[
5.52494,
2.51569,
10.514027769470214
],
[
4.76116,
2.96211,
11.014287769470215
],
[
5.73923,
3.10922,
9.717987769470215
],
[
5.07294,
10.206987769470215,
10.750497769470215
],
[
4.55372,
10.851667769470215,
11.403317769470215
],
[
4.69865,
10.323177769470215,
9.826737769470215
],
[
3.95075,
1.76281,
1.2545
],
[
4.17416,
2.68623,
1.59299
],
[
3.02537,
1.73902,
0.784001
],
[
0.960878,
5.2125,
11.629412769470214
],
[
0.593995,
5.79313,
10.902507769470215
],
[
0.273324,
4.58845,
12.107592769470214
],
[
7.895227769470215,
1.72878,
8.148007769470215
],
[
7.545307769470215,
1.07537,
8.832707769470215
],
[
8.772727769470215,
2.04434,
8.578797769470215
],
[
11.676645769470214,
0.208426,
9.782467769470214
],
[
11.915592769470216,
12.374831969470215,
10.745577769470215
],
[
0.11159,
0.151669,
9.222017769470215
],
[
9.755307769470214,
1.55067,
0.155261
],
[
8.796297769470215,
1.90022,
0.238642
],
[
9.781207769470214,
0.572427,
0.286098
],
[
8.290407769470214,
3.21356,
5.58085
],
[
7.573077769470215,
3.51068,
4.99582
],
[
7.984267769470215,
2.93411,
6.498227769470215
],
[
7.0237577694702145,
0.066617,
4.4072
],
[
7.100347769470215,
0.0899098,
3.38142
],
[
7.954227769470215,
0.244262,
4.82733
],
[
4.81406,
4.53854,
2.21017
],
[
4.21895,
5.08837,
1.63886
],
[
5.78365,
4.88536,
2.15399
],
[
7.442677769470214,
5.67835,
2.04378
],
[
7.518747769470215,
5.61598,
1.00777
],
[
8.375117769470215,
5.74283,
2.43176
],
[
4.34749,
7.548387769470215,
10.418487769470214
],
[
4.89642,
8.356157769470215,
10.693687769470214
],
[
3.4853,
7.805597769470215,
9.918707769470215
],
[
2.80674,
3.36467,
10.846537769470215
],
[
2.32908,
2.59379,
11.328947769470215
],
[
2.31604,
4.22345,
10.982417769470215
],
[
9.664777769470215,
5.72814,
6.703687769470215
],
[
10.529657769470216,
5.39175,
7.159607769470215
],
[
9.189617769470214,
4.90747,
6.380557769470215
],
[
0.741888,
6.431107769470215,
6.233757769470214
],
[
0.410203,
5.51134,
6.595797769470215
],
[
1.54984,
6.403287769470215,
5.63738
],
[
10.942077769470215,
9.648117769470215,
4.11344
],
[
10.942697769470215,
10.447527769470215,
4.76099
],
[
10.373537769470214,
8.954487769470216,
4.55756
],
[
1.27793,
5.84086,
2.70277
],
[
1.87512,
5.99122,
1.8482
],
[
1.83517,
5.96457,
3.53676
],
[
5.63348,
0.57053,
6.915867769470215
],
[
5.98424,
0.27772,
5.98757
],
[
6.3112477694702145,
1.23113,
7.293437769470215
],
[
7.0718277694702145,
6.7835877694702145,
11.561935769470216
],
[
7.663027769470215,
7.165947769470215,
10.824147769470216
],
[
6.398097769470215,
7.446327769470215,
11.973897769470215
],
[
0.197976,
11.869793769470215,
12.179997769470216
],
[
0.720343,
10.967797769470215,
12.207385769470214
],
[
11.737108769470215,
11.717936769470215,
0.1812
],
[
1.34643,
2.80487,
7.283157769470215
],
[
2.33179,
2.89547,
7.017377769470214
],
[
1.25192,
1.7985,
7.468097769470215
],
[
3.22861,
6.678797769470215,
4.5081
],
[
3.79378,
6.362317769470215,
5.33395
],
[
3.6432,
7.461177769470215,
3.9866
],
[
9.884177769470215,
2.43976,
9.869127769470214
],
[
9.617737769470214,
2.33069,
10.842547769470215
],
[
10.473087769470215,
1.62206,
9.704257769470214
],
[
9.242197769470215,
8.806037769470215,
1.19407
],
[
10.074937769470214,
8.462227769470214,
1.62398
],
[
8.845227769470215,
8.080707769470216,
0.615201
],
[
1.09137,
0.868299,
5.29956
],
[
1.64318,
0.856089,
4.40565
],
[
0.465487,
1.65504,
5.4628
],
[
0.0300969,
6.610387769470215,
9.374647769470215
],
[
12.123394769470215,
5.70128,
8.943727769470215
],
[
0.858762,
7.016207769470215,
9.010377769470214
],
[
10.586527769470216,
11.230447769470215,
6.276367769470215
],
[
10.785597769470215,
11.776338769470215,
7.1099277694702145
],
[
10.851607769470215,
10.250277769470214,
6.422697769470215
],
[
1.54363,
1.81375,
0.413222
],
[
0.842042,
2.56036,
0.545143
],
[
0.983096,
0.978361,
0.0145709
],
[
9.275487769470214,
4.88193,
11.869834769470215
],
[
9.126727769470214,
5.74276,
11.348437769470214
],
[
10.229017769470214,
4.87919,
12.308041769470215
],
[
6.304407769470215,
9.097327769470215,
0.707101
],
[
5.89793,
9.500687769470215,
12.347240369470216
],
[
7.248847769470215,
9.492737769470214,
0.808024
],
[
3.12684,
6.01805,
0.580103
],
[
3.78355,
6.535967769470215,
12.429953469470215
],
[
2.26521,
5.77908,
0.103129
],
[
3.94664,
0.592252,
9.157437769470215
],
[
4.45662,
0.273292,
8.341897769470215
],
[
4.45526,
1.26514,
9.687487769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4524200851881698932261713789849930432449090700312899290891547057567369454829479200827872722123034913058095071245612088099040495683549321219285399514529253 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-0.5047761282052616, 0.23959346970493292, 0.12199681533634107], [0.7306860383026923, -0.1371222331499897, -0.10406356838440764], [-0.30845965312143875, 0.07677190280184489, 0.17252733242788973], [1.034039995628893, 0.646060886744965, -2.189373873616033], [-0.17518078516876462, -0.28143380981868577, 0.4663468126477634], [-0.9011982383745032, -0.8200162008488967, 1.6726509202741309], [4.167295446937016, 5.333747894670198, 3.0266490087821087], [-3.7950141627335374, -5.9916255140820756, -2.11179106108622], [-0.12403493069540496, 0.5914567407846831, -0.5108124188006168], [1.6600666420358257, -0.9741757774759632, 4.911641194561094], [-0.6351504649504868, -1.29631942384647, -2.67819199220139], [-1.1162063995087708, 1.986256164214857, -2.1237595683011485], [1.8708511343196077, 0.4216197206307577, -1.8156615722455522], [-0.40549952906525955, 0.47877064350673787, 0.4493870910109572], [-1.2137757518043826, -0.7196238419601986, 1.233246258106929], [2.307632265013972, -0.046254377611606334, -0.8847458773696343], [-1.3232268830017708, -0.7723893476816653, 1.0281554795815533], [-0.9414705305864741, 0.8744121988576147, -0.14709425459616696], [-0.2241011911266528, 0.1340021820843589, 1.7121166391737914], [-0.12508217507671118, -0.12291873730514315, -0.44971232218527596], [0.10720443424519481, -0.3324235533283725, -0.8237368454831027], [1.4119933115124899, 1.3252476526982044, -0.5282838374850176], [0.09043594853888812, 0.7508850624357126, -0.3844102387977374], [-1.6240527099996012, -2.0777501981741957, 0.7632568563067962], [-0.5202181043619137, -4.571752935319759, -3.3355145504090973], [0.8090147143256093, 4.427003380669647, 2.1881510044005945], [-0.0329493003626978, 0.3908667280703124, 0.8452021029881372], [-1.2204755139953478, -1.816880105045333, 0.24430802080785688], [2.022716747063813, 2.1989833707132362, 0.07231146565645527], [-0.9784167919890792, -0.3552127185336671, -0.31450505018967484], [-0.7107775540187298, 3.753076686909055, 0.9476108951576113], [-0.7001533356576521, -1.7456935056104546, 0.20169753327331735], [1.3810182944703762, -1.7131313604376657, -1.2848235859382182], [0.1795800788533823, -3.3278607767734636, -1.2104063568384409], [-0.6737749192125763, 2.4185751231975687, 1.3320558252806094], [0.5572944582342462, 0.5605944705496667, -0.31769231569799816], [-0.5772072789338663, 0.4343223830165148, -4.339754697639082], [1.2299896099480845, -0.47682359287648324, 3.100454803274167], [-0.473822793241436, 0.0904723744304118, 1.061728009602559], [0.34400221677568416, -0.42863127110750326, -2.2949005486433087], [-0.4854096958784971, -0.9275723184039215, -0.586478535609778], [0.23632034316658948, 1.0163864474868738, 2.6936860053459335], [-0.7108729551631967, 1.386143937777639, 0.8340835332420952], [0.5550438585079608, -0.15137386320863536, -0.6713855541852481], [0.37548459444973487, -1.2328473078664315, -0.019421157892363223], [1.0178651652261095, -0.9570122443032507, -0.3598444440975312], [-0.708375179744429, 1.0568148506625175, 0.13969893133372535], [0.27781420366930143, -0.028668651010471575, 0.43282805418091175], [0.2083170717746174, 0.09917035695639126, 0.32965301736474284], [-0.48798552677910123, -0.37068721780775105, 0.012410344606279478], [0.0933322405565876, 0.20565407891929582, -0.2723169295401838], [1.197735350286984, 3.2338949858893034, -1.455483224142387], [-1.6791121796039292, -1.067972448149478, -0.06427001646103384], [0.18567924747577244, -2.2468834180668953, 1.731856003247108], [0.2936850513344885, 0.21933373575270634, -0.7509891364114947], [0.006503799567399174, 0.5481142662871435, 0.1903573726871727], [-0.08574438043894933, -0.7074688688719941, 0.5154307014759425], [2.7266297550965892, -1.0156102290841664, 1.4386839498849116], [-1.9234605290774016, 2.1585853224471956, -1.7112970566145083], [-1.1856324141866705, -0.9166532237781282, 0.0645935130690895], [2.392205379583808, -1.1363880779791609, -0.1850873267385124], [-1.7625838445967392, 0.33937916404313523, -0.10874125995424214], [-0.9984900600680297, 1.1581568845802261, 0.4575699073568159], [1.9108285502668632, -0.6131908560604877, -2.4919906402804446], [-2.0352836796394875, -1.7267043414458998, -0.8220152884670423], [0.06462863803591593, 2.281327567635075, 3.3088369212836484], [2.124605169354377, -0.3448799073047789, 1.4984180755681138], [0.9744056075058152, -0.19693311339033118, 0.13177890177671622], [-2.791545897490603, 0.17129362217330746, -1.6410167680520646], [-6.2436146279442095, 3.1986572722557858, 0.35837006277395306], [3.1232339947234493, -0.08028179763509236, -2.1983589268585444], [3.2606419976652736, -3.0773677263131964, 1.7442798341060823], [1.451034061677707, -3.6525715812132593, 2.0995883874257824], [-0.6008233986050618, 1.4434670163552255, -2.3979467939144476], [-0.810202892215787, 1.8030729575915894, 0.3555756765242067], [2.809368565843268, 1.3070433797676722, -0.8134942316998922], [-0.5907282229542092, 0.3040690322681362, -1.5385819573886452], [-2.094714256226659, -1.5106337584755243, 2.5143275173326534], [1.7358108143268236, -0.33655485652535155, 0.8331165125504542], [-1.9196878474553045, 0.8798717461705112, -0.5964219367126153], [0.3301347931443003, -0.2171217301257734, 0.08150900326618828], [-1.0701796837191875, 2.1077408488620377, -0.3082012027482468], [0.751370740989362, 0.017651813575756313, -0.18148766810115297], [0.30821377835365377, -1.9194927087507132, 0.4836057469649427], [0.9529967234043292, 0.4136281402153984, 0.5853207126292035], [-0.17457715610922908, -0.3035980975277227, 0.8886790063710619], [-0.9771462222014075, -0.015046972054402936, -1.5163795092218215], [0.6182341074702565, 0.3111907277025843, 0.3061752293530241], [-0.571305417223896, -0.20487959508285156, -0.2202417811914042], [-0.21301601178117405, -0.19670805341770264, -0.060879373058369886], [1.9096403723766855, -1.5100266602834629, 0.919003561064538], [-1.4143870129554754, 0.7502085815931298, -0.3202638101829447], [-0.2521092325758482, 0.4832154695557602, -0.5448099175560654], [-0.3708493997533447, 0.6788485255319481, 0.7088088213101873], [0.25190151826585006, -0.054347430153353, -0.4723700939961458], [0.14079604449509378, -0.73869106160659, -0.46315521072378246], [0.1171244187034811, 0.8214385451845838, -0.2585058793123486], [-0.48596909349832523, -0.36804243789819135, 0.4343223830165148], [0.35275136900642307, -0.14081599200711867, -0.23769151779751715], [-0.7481184292461748, 2.1967761351435264, 3.60750754969966], [1.6261992357501043, -2.0275214956124143, -1.539071972357952], [-0.7369825138375024, -0.08774303441552923, -1.7530697486440026], [-0.5917776355433442, -1.0062218891854997, -0.5618867224156263], [0.27622230548140286, 0.9439249418486659, 0.24849439648368726], [0.7171737671136643, 0.32176594456673135, 0.5936076029508441], [0.3567560488662007, -2.168069063490329, 2.3639449587433417], [-1.2502450074846534, 1.0125400467985977, -1.305204739528857], [0.8003939199983348, 1.4234110939389049, -1.077586281662339], [1.191612331378477, 0.5358075186509237, 0.4615117091895586], [-1.0827682983731504, -0.8548246093323135, 0.24643546632946697], [-0.41857208770660853, 0.48624228768475297, -0.7492979343050373], [1.4553531316726596, 0.012392435209613658, -0.10852227096353421], [-0.11495230810059791, 0.1208823565123423, -0.6491484146931639], [-1.5008508047520177, -0.005009427367639585, 0.5860882582005956], [-0.23205114195169924, 2.944283129781982, -0.6503539382459719], [0.21972184495406002, 0.06191621004209793, 0.07839632410717538], [0.30770511679701934, -2.877489319408235, 0.48563952590834897], [4.379085987653357, -1.1027635109702643, 1.699545370182459], [-3.6035961027765206, 1.3974272913186694, -2.333303845706862], [-0.6171239850619153, -0.3700246134952724, 0.8274011167137602], [2.0416885655657375, 0.1581299988031493, 0.26750177359400396], [-0.26144510184505815, 0.20330764440697782, 0.4836447747058609], [-1.8106313300827561, -0.3303013115055515, -0.689377342748559], [2.634931909601345, -1.4025529346259322, 1.1131145351449143], [-1.8132028245677028, 1.5115574150105895, -1.4685445081030264], [-0.8129695254053247, -0.2754820793286535, 0.07703685779852319], [-1.4897018800963724, -0.5018750661303387, -3.1756352415296796], [-0.38780738682388777, 0.24774116108396516, 2.081197648621974], [1.0881281081259226, 0.2998362569447697, 0.8341225609830133], [-1.023949156393698, -0.6861944136558933, -0.370593984871113], [-0.20420571608966318, 0.6008537535146649, -0.1822834003743194], [0.8884274942629221, -0.15213793964750144, 0.5885513422941027], [1.1347315671979643, -2.1753152140541494, -0.11731608827554625], [0.40303427676392384, 0.6313257463404988, -0.32550393486356766], [-1.2013042203731745, 1.5708058621401424, 0.39996192627052646], [1.9860436798476355, -0.21155854247866052, 1.2651752865937107], [-1.0017250261485864, 0.8925947897098591, -0.5381188281964153], [-1.091376083453452, -0.8231817842789322, -0.8531160615632258], [-1.9682557028202314, -1.4498155288779264, 1.800687928979919], [1.140980342160541, 1.9999288827832156, -1.1451216191135325], [0.9916298504977338, -0.4400768065941271, -0.7707241640691537], [0.7574894234822112, 1.7366390697174219, 0.1769968760461603], [0.3154148301946357, -0.2551056957952379, -0.8843686092074245], [-1.1044373674140913, -1.467664215724537, 0.3518602355887898], [1.2444428833348078, 0.3632905936206122, -3.0502564556219895], [-1.6228558592781084, -0.4776908760079998, 2.5519068954212654], [0.7507332878876972, 0.2873586545316411, 0.6048302466726683], [0.9244414262991468, 0.2713412360172277, -1.4597285750711606], [-0.8516113253300446, 0.03095311814304274, 1.1893964229774523], [0.015681129480167838, -0.17175848593180032, 0.36056168724729537], [-0.5355733522054142, 0.5741978064675038, 0.7472771646086038], [-0.3375795515452384, -0.0387259697526335, 0.02268478768041657], [1.0868098377660174, -0.6527606489359303, -0.6376742588632], [0.5713661270431022, -1.0604140756583114, 0.29132820942459237], [-0.7038349525509398, 1.4542950462522093, -0.4261655851646017], [-0.20032722592552119, 0.11059811313881908, 0.306195176865049], [1.1715390632995266, -1.3686378277679774, 0.45463415395663237], [-0.6411433913892661, 0.767155293982963, -0.21582123907006434], [-0.6365381179609133, 0.7914348852497689, -0.024208213865081967], [0.2202578259293372, -0.45048854058798327, 0.9717343754607441], [-0.8023626527068773, 1.1807279280779446, -1.7554981414122492], [0.0882993965443971, -0.7420431109099014, 0.6373490276888812], [0.514936350090978, -1.22045383191706, 0.10523700246134954], [-0.30544237510689265, 0.7961485690695613, 0.3201913920414631], [0.4066851051060427, 0.26443939685661905, -0.6190710356921699], [-1.0736401434139387, 0.5522858981497382, -0.7424247154877687], [1.3610837916924683, -0.3986870200671971, 0.9384003483009056], [-0.36866211169565993, -0.3124161987674172, -0.23329612688699125], [1.1765302777214044, -0.9156168204359658, -1.2277260009748263], [-1.5093415066095646, 0.29708653577629646, 1.9562308222017544], [0.262552188762439, 0.039623867978692585, -0.7206428996397306], [-4.373708832237955, -4.466855040562832, 0.4178279587797673], [1.863054258967274, 3.420595025610871, 1.0167116786611925], [2.448552764638438, 0.8040061542411012, -1.5704329303935907], [-0.38036566391391, 0.3448799073047789, -0.008548332821636286], [0.05249534702599941, -0.18805690418082505, -0.08712986524154702], [0.40812522874592594, 0.294753544152517, 0.3438890363270212], [-5.296714904954442, -3.1639009007602605, -2.697658162088279], [1.2533021805232494, -0.616265374761714, 0.1856952922137055], [3.3703403045551443, 3.567577834324638, 2.1996598515558192], [2.921070296766942, 0.07500698162920871, 1.5694051998827432], [-0.22051714358566069, -0.0914203148931594, -0.22692549864443645], [-2.6760844941918047, -0.16818224393899184, -1.277768237663331], [2.4703692718117374, -0.53141906600545, 1.8961974838381788], [-1.7178016801008822, 1.2355792497307085, -2.2888469123853232], [-0.9044635593646629, -0.7443804389493386, 0.4491312424871599], [1.4164468103928272, 0.5579275749202532, 0.4664075224669695], [-0.7899735131731634, -0.32603557942318734, 0.17909570122443033], [-0.6561040254079267, -0.13666387401498317, -0.8430599136532915], [-1.444538111022648, -1.2962977417681822, -0.5617522935302413], [0.5564705392593055, -0.08162435192267997, -0.5054959732044204], [1.1396230440597177, 1.3483650845687782, 1.0821568637654313]] | null | [] | null | null | null | -25.838991 | null | 7.414568 | 2.015599 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:02 | 10037554956648506520874265756573112376194825282802496224316569085123195511651534870596184459927891771981262251621760481458217091268590384974317577475679569 | PO_1003755495664850652087426 | null | null | null | [
"water_1k_test_8281",
"water_90k_test_8281",
"water_10k_test_8281"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:59 | 6049883446462569377564050091218140023042418516733385024978977758214589609690440529600827136340647971944458416914912055003341811536687695749730425683579360 | CO_6049883446462569377564050 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
0.0046,
3.69535,
9.4866
],
[
4.51389,
8.29315,
-0.25368
],
[
6.71441,
7.9613,
-2.8303
],
[
-0.44592,
7.62468,
8.08721
],
[
0.43351,
2.11281,
1.88613
],
[
0.91891,
8.16158,
-1.36345
],
[
-1.9289,
7.86422,
0.72409
],
[
9.37647,
7.73534,
3.5438
],
[
9.77586,
0.24093,
2.80943
],
[
6.37095,
3.81695,
8.05995
],
[
5.96523,
3.54951,
1.43631
],
[
8.685,
3.44471,
-2.42225
],
[
4.96504,
7.79381,
2.47863
],
[
3.58924,
3.38081,
3.75923
],
[
3.10694,
0.08889,
4.03366
],
[
4.46279,
6.76812,
7.51453
],
[
6.88703,
8.73744,
5.88143
],
[
2.53395,
2.16396,
7.51982
],
[
9.55786,
3.9222,
2.7654
],
[
2.41917,
9.44157,
5.23124
],
[
-0.2766,
11.12024,
-4.22024
],
[
2.91854,
3.87862,
-1.0368
],
[
8.2558,
0.41228,
-1.81304
],
[
8.57704,
10.7865,
3.50984
],
[
8.23007,
1.35335,
6.68279
],
[
0.02086,
6.88758,
3.28954
],
[
5.81591,
0.5423,
1.11547
],
[
-2.51812,
9.59373,
-2.46278
],
[
3.77032,
9.41861,
-3.51846
],
[
1.24766,
5.51617,
1.01881
],
[
7.3012,
5.35323,
-0.70607
],
[
1.97139,
8.81407,
1.88474
],
[
8.07675,
8.72194,
0.32927
],
[
0.45194,
2.70791,
5.29986
],
[
6.53473,
2.36303,
4.41967
],
[
1.20613,
6.03881,
6.23928
],
[
7.4118,
5.91767,
5.0393
],
[
5.02092,
1.95018,
10.09724
],
[
10.79968,
1.73254,
8.67066
],
[
1.72935,
9.53494,
-3.32721
],
[
7.64396,
9.6589,
-4.65123
],
[
-1.39618,
7.88447,
-1.80684
],
[
4.36622,
7.67179,
-2.47145
],
[
4.75606,
2.14139,
-0.28147
],
[
10.42261,
2.02819,
-1.82775
],
[
1.39252,
5.99502,
-0.94704
],
[
7.56149,
5.61838,
-2.67016
],
[
2.10941,
0.10284,
1.71902
],
[
4.6808,
11.12525,
-2.82264
],
[
-0.69012,
5.57604,
1.65213
],
[
5.41182,
5.78863,
0.22332
],
[
2.12652,
3.66459,
1.4471
],
[
8.17857,
3.72757,
0.06287
],
[
2.44874,
9.30532,
0.04418
],
[
8.2313,
9.5609,
-1.54948
],
[
5.21303,
1.61461,
3.04635
],
[
11.24406,
2.03058,
1.0972
],
[
2.41016,
6.76476,
2.36344
],
[
8.64338,
6.64169,
0.47833
],
[
-0.00751,
9.19096,
2.16997
],
[
6.17321,
9.50361,
0.89596
],
[
2.35298,
2.07296,
5.1651
],
[
8.54426,
2.09851,
4.3112
],
[
0.03775,
4.82169,
4.95682
],
[
6.2883,
4.34224,
3.81296
],
[
-2.57735,
9.38967,
4.464
],
[
3.40922,
9.59468,
3.1299
],
[
-0.16861,
2.37308,
7.17573
],
[
5.65728,
1.9591,
6.24319
],
[
0.37085,
7.88661,
5.71325
],
[
6.87615,
7.49435,
3.86896
],
[
3.21387,
5.80126,
5.81025
],
[
9.3016,
5.4428,
4.85768
],
[
4.2149,
0.11275,
9.61783
],
[
6.57677,
11.10219,
4.50571
],
[
1.00948,
5.73091,
8.27466
],
[
6.59277,
6.11191,
6.85698
],
[
-2.39609,
9.51626,
7.97706
],
[
4.19609,
9.24674,
6.8324
],
[
3.96966,
3.46168,
9.19275
],
[
9.78856,
3.20285,
7.46224
],
[
0.76298,
2.00297,
11.22611
],
[
6.95924,
2.06905,
9.62767
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6784655792435881402629697989251596565341774473611961162583868363183176787486725007633812460648156502930918483871800942492328540089023258254214898763306749 | 1 | VASP | DFT-PBE | null | [[-0.075533, 0.05178, -0.048174], [0.23793, -0.27538, -0.128239], [0.386144, 0.289639, -0.096102], [-0.055247, 0.253126, 0.495994], [0.383238, -0.301153, -0.08573], [-0.004931, 0.56293, -0.228858], [0.21592, -0.142696, -0.171213], [-0.203581, -0.098635, -0.272966], [0.22149, -0.145153, 0.03396], [-0.176214, 0.024977, -0.183684], [0.037359, 0.208537, -0.498189], [0.41671, 0.429454, -0.041316], [0.094109, 0.01757, -0.113975], [0.084035, 0.59762, -0.271003], [0.075577, -0.404597, -0.092225], [-0.51552, 0.3654, 0.257401], [-0.290565, 0.293446, 0.014687], [0.062398, 0.007118, 0.431411], [-0.015275, -0.119274, 0.038027], [-0.543379, 0.084236, 0.44157], [-0.105428, 0.11049, 0.095318], [0.068422, 0.047089, 0.252407], [0.67136, -0.233988, 0.339165], [0.362493, 0.314949, -0.39201], [0.100999, -0.053677, 0.176343], [0.069596, 0.662531, 0.65082], [0.393929, -0.211929, -0.290278], [0.931907, -1.22101, 1.371655], [-0.135139, -0.795513, -0.235625], [-0.756369, -0.876184, -0.171024], [-0.930637, 1.032958, 2.047722], [-0.206219, 0.506841, 0.341119], [-0.542951, 1.305155, 0.207499], [-0.80603, -0.168325, 0.573604], [-0.271167, -0.311593, 1.307388], [1.333719, 0.458214, 1.072943], [-1.219925, -0.281, -0.920076], [-1.034822, -0.709567, 0.698468], [0.382749, 2.380302, -0.502346], [-0.080847, -0.145797, 0.139287], [-0.245862, 0.048252, 0.385527], [-0.763061, 0.527574, 0.011154], [0.054505, 0.557667, -1.35028], [-0.451226, -0.124597, -0.419553], [-0.94423, -0.271105, 0.234416], [0.58913, -1.073934, 0.437682], [-0.079978, 0.227076, -0.021372], [0.295269, 0.576518, 0.278892], [-0.400595, -0.14147, -0.445924], [0.114678, -0.123426, -0.718347], [0.843806, -0.395774, -0.756345], [0.350438, 1.154181, 0.052546], [-0.123364, -0.505015, 0.26895], [0.136446, 0.366861, -0.751533], [0.384829, -0.964584, 0.271224], [-0.232837, 0.10902, -0.293169], [-0.397563, -0.116702, 0.340051], [0.051096, -0.142978, -0.061253], [-0.599176, 0.751576, -0.44664], [0.226984, 0.142756, 0.254023], [0.532875, -0.863601, 0.279634], [0.422802, 0.081544, 0.051529], [-0.212191, -0.613015, -0.225291], [0.236372, -0.135532, -0.104554], [-0.516367, 1.018106, 0.049469], [0.096279, -0.018074, 0.198838], [-0.219991, -0.069789, 0.070862], [0.022608, -0.263063, 0.360208], [1.121823, 0.377971, -0.641648], [0.058009, -0.922939, 0.007254], [0.208319, 0.00834, -0.142166], [-1.084903, -0.294094, -0.551334], [0.977972, 0.226146, 0.052472], [0.174965, 0.5489, -0.309586], [-1.44241, -1.391806, -0.652957], [-0.265532, 0.053145, -0.568308], [0.720107, -0.474686, 0.10184], [0.825337, -0.337298, -1.11601], [0.320072, 0.027274, 0.956528], [-0.008037, 0.190592, -0.339807], [0.243054, -0.716021, 0.810136], [-0.017308, -0.297754, -0.941142], [0.430851, -0.255916, -0.864556]] | null | [] | null | null | null | -357.740447 | null | 2.475127 | 0.789547 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 10248377616349774255168461468819373811525177212640929535668941707064892875400880684715020135367408223557473327096806973466510121480208939341764273005208878 | PO_1024837761634977425516846 | null | null | []
| [
"lips_20k_train_10642",
"lips_19962"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:36 | 693937575957797611282391682766158945663380175005164055528608759162674545266894544711600878363587492237044730020086429000453942789798037945091086850562090 | CO_6939375759577976112823916 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.5169787500000003,
4.03286884,
4.77701764
],
[
3.60138346,
2.94646594,
3.85005012
],
[
3.75614551,
3.5859396500000003,
2.41703415
],
[
2.90656955,
3.39712588,
1.48517814
],
[
4.36459423,
4.14074378,
5.62774905
],
[
2.72231167,
4.68993775,
4.755111250000001
],
[
4.5738441100000005,
2.43409154,
4.1534363
],
[
2.62035941,
2.5035605800000003,
3.79359206
],
[
4.63174228,
4.37433524,
2.33852414
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10646088530899424893711703133671391832180029724390845861939981193465320020265603250948839729255556716681520193775762042759757219300949343924142872202317036 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.5760354817515518, -0.6656508101277026, 1.2263863963815198], [1.3113607058530277, -0.1600278889533386, -2.7989361993978195], [-1.8360284648705893, 0.17952679921763728, -2.0243653620160553], [3.040144351882295, 0.674557576166868, 3.01844750267207], [1.208450990874629, 0.826540584435994, 1.5307225599513523], [-2.4938587906973266, 1.9403693940908624, -0.2913972795659932], [-1.4245505370307907, -0.25525696390733243, -0.5458286280338964], [-0.27105681203120985, -1.2890516455527392, 0.10230359804877677], [-1.1104969257315938, -1.2510070453702566, -0.2173325880399479]] | null | [] | null | null | null | -7,263.354756 | null | 4.33688 | 2.457995 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 1127799668187606269242317400190632590448493741401353691262682252274379182020693678224190503094733530877429521562886327670157033134920937797132335237511642 | PO_1127799668187606269242317 | null | null | null | [
"malonaldehyde_10k_train_4050"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:36 | 3077315205035419653068294309087868045053568226886383632062697460023274927911250210805367308645290957766600550843123023699261963197350639742404820410195535 | CO_3077315205035419653068294 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.39739528,
4.024714299999999,
3.7064123099999997
],
[
5.15534023,
2.67736803,
3.91384219
],
[
3.89031915,
2.18326166,
3.79819162
],
[
2.70798087,
3.09359757,
3.7866675699999996
],
[
3.0788333299999997,
4.37554629,
3.53843583
],
[
4.32452293,
4.9349359999999995,
3.6231155
],
[
1.5992321499999997,
2.6417944899999997,
4.00135524
],
[
4.35670559,
6.18810709,
3.70396752
],
[
5.89462185,
1.88422447,
3.86636061
],
[
3.79804724,
1.3068166399999996,
4.31796777
],
[
2.45371702,
5.0381556,
4.01802484
],
[
6.38353476,
4.39884643,
3.8975842299999996
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8438784444646369911536433099592682710787660015567125210905111034753969483956269139473366529892781303283827775591833037816498917500950856244405104716400512 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.1156953059877575, -1.7884782671380308, 0.7366223351859004], [-0.1686677178151685, 1.4458707657571568, -1.6392500643725163], [-1.048175719249515, 0.4493790409772522, 0.5309765304447451], [1.2289515167973923, -2.9131716632422195, 0.5107657351759389], [-2.290200509291247, 0.4188744259040837, 0.7956509592971877], [0.8815181876433322, 2.722425409466156, 0.2946882221029303], [0.03979248356026456, 0.4997649174535377, -0.07066178648416845], [0.4886262084716655, -1.2878444877907091, -0.1347889418881821], [0.5318089115184643, 0.1657167239197803, 0.6262322797570796], [-0.8051077846568403, -0.020572511872645558, -0.46785695027082613], [-0.5365604157245608, 0.01172023410279171, -0.879928835947971], [0.5623195327493556, 0.2963154124563465, -0.30244948300321794]] | null | [] | null | null | null | -11,279.324273 | null | 3.202776 | 1.634795 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 11717491755954930378148230288411141041695939714577674519066316552803145831103818117501848051472609501551414576863855361003586831011867197182890343851283302 | PO_1171749175595493037814823 | null | null | null | [
"uracil_10k_test_3935"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 4377722444461694706079423084744704021587878547956353449233437998211771682509663584623103003286650328180906433682144640259947430445492028463934573811698018 | CO_4377722444461694706079423 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.73425698,
4.12969272,
4.37403324
],
[
5.21441272,
4.26928455,
4.3787033200000005
],
[
4.5346252300000005,
5.22105267,
3.62269022
],
[
3.1267454600000004,
5.24222721,
3.48762168
],
[
2.3211515900000004,
4.25074463,
4.03874436
],
[
2.9376561900000002,
3.2228426800000003,
4.840736590000001
],
[
4.3571947600000005,
3.25945282,
4.80921197
],
[
7.15114174,
3.57427589,
3.5086264700000003
],
[
7.10450185,
5.06612709,
4.44347557
],
[
6.99544428,
3.56469396,
5.24681506
],
[
5.216065990000001,
6.05014118,
3.1940866100000003
],
[
2.7669871400000003,
6.05286753,
2.79528876
],
[
1.22264096,
4.25380014,
4.00275699
],
[
2.36311622,
2.4068634600000003,
5.34892902
],
[
5.00745037,
2.45964354,
5.40696693
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3603208857608198745866378438177814562579413286135049932199476998436475921825593083043886333053360441542411058738597657129650557183170495984495825161144481 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.357555432568712, -2.7352753453050003, -0.2888488870253076], [-0.9625869934698232, -0.7329229647052029, -1.9095700818782797], [1.1416822249734049, 2.033981120285901, -0.28382889207797535], [0.7273129868144022, 0.9559487866918636, -1.2931614684349655], [-0.08912323243618805, -1.035223501196201, 1.523306114760467], [0.8058673065538133, 0.9317919703690845, -1.4306607331022339], [1.4083115140034947, -2.8460934723065043, 3.4440312858198143], [-0.37163607597713033, 0.3505534483340723, 0.06953267359558618], [1.8101726580503281, 3.246987201473752, 0.11112696515461391], [0.4829378231096103, -0.39451127772203504, 0.7917710065486898], [-1.4094507742565026, -0.9529487886941956, 0.2726458944172616], [-0.20804310183007863, -0.7826158859785403, 0.8261842437942173], [0.2610999560741143, 0.24628667337015211, -0.30563984311388076], [0.539686587716094, 0.7255927238519764, -0.5080696723025862], [-1.77867544675682, 0.9884493115308731, -1.0188186061554065]] | null | [] | null | null | null | -7,381.612334 | null | 4.684543 | 2.021412 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 12549898665994873629178476283219977657685939372777100230939128768240287444445579651781713488623333446029523489095058753028049473919932873221001109777907941 | PO_1254989866599487362917847 | null | null | null | [
"toluene_10k_train_6999"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 9682560564471197210309670751360822291480348291786864673595685705056751416785899800944971906219676827374097156361308579829243083148213409133558898838734678 | CO_9682560564471197210309670 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H6O3 | C7H6O3 | A7B6C3 | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4375,
0.375,
0.1875
]
| 3 | 16 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.520235629999999,
4.76198126,
5.00837023
],
[
5.05333193,
4.616058649999999,
4.895865939999999
],
[
4.383186719999999,
5.825407869999999,
4.84268614
],
[
4.967634619999999,
7.021887249999999,
4.880901
],
[
2.9478764699999997,
5.78994158,
4.8792573599999995
],
[
2.3320178599999997,
4.5850161599999995,
4.8260973599999994
],
[
2.9900527399999994,
3.3342345799999995,
4.78674718
],
[
4.471317989999999,
3.3847168599999993,
4.9171935399999995
],
[
7.1448130999999995,
5.825757609999999,
4.7052460499999995
],
[
7.1993576699999995,
3.6812107199999993,
5.34387954
],
[
6.00786353,
6.919466889999999,
4.7472800699999995
],
[
2.5426530399999994,
6.71742641,
5.20374774
],
[
1.2658047699999995,
4.3215696999999995,
4.68999058
],
[
2.4726289799999996,
2.4423680399999994,
4.99026708
],
[
5.05790063,
2.3281126899999998,
5.02179082
],
[
8.10659163,
4.012893109999999,
5.32081076
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1348129002648777286882390426068689712864758542921439780769612988191836540253123496338166118951437535602297126822583760022884396754872969864602802157825845 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.2559182845330396, 1.560827831334927, -1.4311179575634028], [3.3122092894515958, 0.35151214748970955, 0.15555937796234318], [-2.25204583728944, 0.8390202437503277, 0.24267593715298058], [1.019534757476127, 0.56406116684462, -0.30488769318397263], [2.246157252359228, 0.5854960343130439, 0.3150340239465023], [-1.6010828667921269, -3.0142423849372846, -0.7166923301237645], [4.641270959952103, 2.0090604764742146, 0.8088781103008367], [-3.209895754103014, -4.162863288610301, -0.1380475413875908], [-0.4039800965211855, -1.109097946726792, 0.7297399267625146], [0.0241438166974134, -0.7342723449103878, 0.36105767857827903], [-1.4667587261261783, -0.5408047439536098, 0.2428763408821071], [-1.0499783864726027, 0.8664579058349587, -0.36840144841637945], [-0.0867272323706555, 1.3893452220819782, 0.5407409764472804], [-0.7399442947462122, -1.2747916949062388, -0.2684314670037199], [-1.1516016812258207, 2.805789612767653, -0.23801440165077034], [0.9746170842438108, -0.13549823684681836, 0.0690304672967626]] | null | [] | null | null | null | -13,487.482986 | null | 5.258509 | 2.344782 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 2655741941652083667906291075138217569671216434205681539513178889667756471717363287462743173610545557447410110001304610377585758784756520687458668696486006 | PO_2655741941652083667906291 | null | null | null | [
"salicylic_acid_10k_train_8032"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 4006610143178151196959848973642195732862364028894672575783869901272571284486161506157713986668494084955392365385695804830890126392978294757675388013962765 | CO_4006610143178151196959848 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
8.540927769470215,
2.16546,
7.537697769470215
],
[
7.738197769470215,
2.40837,
6.987497769470215
],
[
9.282107769470215,
1.85768,
6.985647769470215
],
[
1.4878,
2.63696,
11.933661769470215
],
[
1.94148,
3.14135,
11.208547769470215
],
[
2.06843,
1.87601,
12.271338769470216
],
[
5.12844,
0.895401,
9.065077769470214
],
[
5.38081,
0.387269,
8.251707769470215
],
[
5.0094,
0.215799,
9.847397769470215
],
[
0.76199,
9.473027769470214,
11.531849769470215
],
[
0.293739,
8.586417769470215,
11.367787769470215
],
[
0.276932,
10.054657769470214,
12.263200769470215
],
[
9.796967769470214,
10.359007769470214,
2.2874
],
[
9.655317769470216,
9.362517769470214,
2.40427
],
[
9.052647769470216,
10.793657769470215,
1.80801
],
[
5.65295,
12.053762769470215,
6.531657769470215
],
[
6.3348477694702146,
12.057582769470216,
5.78786
],
[
4.91456,
11.315577769470215,
6.418337769470215
],
[
10.106707769470216,
1.46323,
4.61329
],
[
10.275617769470214,
2.4511,
4.73711
],
[
9.951697769470215,
1.18614,
3.62511
],
[
10.933627769470215,
5.25373,
7.540597769470215
],
[
11.983456769470214,
5.08966,
7.712657769470215
],
[
10.386227769470215,
4.63254,
8.175757769470215
],
[
0.832821,
8.355377769470214,
8.748917769470214
],
[
1.7688,
8.433077769470215,
9.087267769470214
],
[
0.238651,
7.723387769470214,
9.305407769470214
],
[
9.111917769470214,
8.282207769470215,
10.177777769470215
],
[
8.844467769470215,
7.7044777694702145,
9.402187769470215
],
[
9.004387769470215,
9.251027769470214,
9.907887769470214
],
[
11.990017769470215,
0.333429,
10.342217769470215
],
[
11.975968769470215,
11.971901769470215,
9.736727769470214
],
[
0.165882,
1.04346,
9.900747769470215
],
[
2.65881,
4.31237,
1.20998
],
[
3.63748,
4.20078,
0.891448
],
[
2.14086,
3.63753,
0.654929
],
[
11.640484769470214,
7.303277769470215,
10.836237769470214
],
[
10.744657769470216,
7.802757769470215,
10.728727769470215
],
[
11.449271769470215,
6.55936,
11.476254769470215
],
[
2.37587,
6.881097769470215,
1.18148
],
[
2.50958,
5.85727,
1.05603
],
[
1.40078,
7.088877769470215,
1.03044
],
[
4.83465,
5.73828,
8.633507769470215
],
[
5.46102,
6.426357769470215,
8.257107769470215
],
[
4.12417,
6.03452,
9.267907769470215
],
[
9.475067769470215,
7.504807769470215,
1.96755
],
[
9.062577769470215,
7.057617769470215,
2.80416
],
[
8.635687769470215,
7.626887769470215,
1.34317
],
[
0.268653,
2.46155,
8.433277769470216
],
[
11.863268769470215,
2.65496,
8.996217769470215
],
[
0.509565,
3.31037,
7.955557769470214
],
[
9.519197769470214,
0.552353,
11.555264769470215
],
[
8.917987769470216,
1.22958,
11.041937769470215
],
[
10.366247769470215,
0.373913,
11.055757769470215
],
[
5.51613,
6.954017769470215,
1.07624
],
[
6.339187769470215,
7.350697769470215,
0.587315
],
[
4.86091,
7.714167769470214,
1.34843
],
[
1.14688,
5.23731,
7.863077769470215
],
[
1.4152,
5.0402,
8.820867769470215
],
[
1.90521,
5.25146,
7.134347769470215
],
[
9.033757769470215,
7.175887769470215,
7.549837769470215
],
[
9.798267769470215,
6.484777769470215,
7.551047769470215
],
[
8.831837769470216,
7.4870877694702145,
6.634987769470214
],
[
3.34124,
5.30356,
6.327937769470215
],
[
3.98368,
5.42354,
7.1143877694702145
],
[
3.14725,
6.166157769470215,
5.84274
],
[
12.395235969470216,
0.53602,
6.02078
],
[
0.0236542,
1.20269,
6.804087769470215
],
[
11.596492769470215,
0.662756,
5.39317
],
[
5.91775,
2.44257,
2.14123
],
[
5.44851,
2.5552,
3.0142
],
[
5.67452,
3.13864,
1.44235
],
[
5.61876,
3.50386,
10.003197769470216
],
[
5.567,
2.77553,
9.288857769470216
],
[
5.43798,
4.36519,
9.492517769470215
],
[
3.76959,
8.734057769470216,
9.217527769470214
],
[
4.42182,
8.648117769470215,
8.466837769470215
],
[
3.52473,
9.717087769470215,
9.477487769470216
],
[
4.86403,
11.531802769470215,
11.321057769470215
],
[
5.37307,
10.722877769470214,
10.889897769470215
],
[
3.91372,
11.522244769470214,
10.955787769470215
],
[
5.79584,
5.33533,
3.3455
],
[
5.11618,
4.67183,
3.73103
],
[
5.40656,
5.67866,
2.46925
],
[
11.846724769470216,
11.162557769470215,
0.690419
],
[
11.123957769470215,
11.009417769470215,
1.41893
],
[
11.634918769470215,
11.934231769470214,
0.0677036
],
[
8.907247769470215,
10.961657769470214,
8.396587769470216
],
[
9.915647769470215,
10.855727769470215,
8.255897769470215
],
[
8.610967769470214,
11.924976769470215,
8.254647769470214
],
[
3.6929,
6.516097769470215,
10.956927769470214
],
[
3.70703,
7.364557769470215,
10.360607769470215
],
[
4.00215,
6.716927769470215,
11.907807769470216
],
[
2.35662,
2.00493,
3.16709
],
[
2.63082,
1.78085,
2.18842
],
[
2.4119,
1.19644,
3.79259
],
[
3.72503,
1.00636,
0.94364
],
[
4.68467,
1.31987,
0.909369
],
[
3.5807,
0.00647111,
1.17737
],
[
11.963422769470215,
4.55802,
12.186150769470215
],
[
11.787589769470214,
4.9241,
0.700907
],
[
0.149598,
3.74385,
12.157522769470216
],
[
5.886497769470215,
9.754397769470215,
3.69788
],
[
5.46892,
9.696927769470214,
2.74733
],
[
6.267777769470215,
10.678857769470214,
3.80111
],
[
10.488307769470214,
4.21466,
5.14277
],
[
10.714937769470215,
4.63978,
6.03131
],
[
9.729347769470214,
4.78129,
4.79831
],
[
11.845607769470215,
6.292497769470215,
1.97397
],
[
10.947237769470215,
6.800597769470214,
1.9226
],
[
12.140416769470216,
5.98964,
2.86557
],
[
3.88313,
8.834657769470216,
1.89703
],
[
3.55565,
9.812747769470215,
1.94015
],
[
3.14469,
8.173247769470215,
1.52008
],
[
9.921407769470214,
1.37247,
1.83317
],
[
9.940317769470216,
0.995027,
0.87314
],
[
9.439977769470214,
2.26252,
1.8468
],
[
7.096857769470215,
12.249892769470215,
3.84497
],
[
8.046137769470214,
12.107384769470215,
4.16275
],
[
6.968797769470215,
0.453277,
3.0781
],
[
5.09206,
3.93837,
0.209224
],
[
5.86282,
4.61371,
0.236814
],
[
4.87931,
3.5664,
11.683957769470215
],
[
11.005727769470216,
9.843327769470214,
4.92983
],
[
11.766417769470214,
9.288327769470214,
5.25075
],
[
11.034637769470216,
9.963657769470215,
3.90779
],
[
8.193787769470216,
5.9746,
4.18531
],
[
8.142377769470215,
6.869497769470215,
4.67523
],
[
7.225587769470215,
5.83015,
3.93375
],
[
8.495127769470216,
8.385827769470215,
5.16232
],
[
7.830867769470215,
9.015197769470214,
4.75626
],
[
9.388107769470215,
8.814467769470214,
5.09437
],
[
2.64166,
11.190467769470215,
10.137557769470215
],
[
1.8506,
11.005887769470215,
10.762647769470215
],
[
2.43233,
11.734332769470214,
9.272857769470214
],
[
3.76255,
10.121937769470215,
5.89464
],
[
4.25208,
9.842927769470215,
5.05248
],
[
2.89452,
9.556227769470215,
6.00214
],
[
4.75746,
7.582347769470215,
5.00262
],
[
5.44679,
8.145717769470215,
4.50806
],
[
4.37278,
6.788587769470215,
4.4831
],
[
2.37793,
0.754793,
8.414767769470215
],
[
3.26639,
1.20339,
8.632067769470215
],
[
1.6318,
1.42976,
8.219797769470215
],
[
7.515947769470215,
11.384927769470215,
12.360689169470215
],
[
8.223877769470214,
11.894241769470215,
11.840389769470216
],
[
6.602007769470215,
11.484584769470215,
11.948381769470215
],
[
2.56932,
11.110747769470215,
2.18605
],
[
1.68877,
10.739317769470215,
1.79847
],
[
2.3015,
11.565402769470214,
3.08141
],
[
7.788647769470215,
8.608037769470215,
0.0890581
],
[
8.336257769470215,
8.516427769470216,
11.673006769470215
],
[
7.4595677694702145,
9.568427769470215,
0.255341
],
[
0.526551,
4.68895,
3.87812
],
[
12.142770769470214,
4.30216,
4.37342
],
[
0.981875,
3.98812,
3.284
],
[
1.648,
4.9624,
10.566497769470216
],
[
2.55893,
5.38174,
10.856337769470215
],
[
0.88398,
5.14471,
11.245667769470215
],
[
11.814471769470215,
10.851817769470214,
8.353877769470214
],
[
11.966879769470214,
11.484208769470214,
7.564057769470215
],
[
0.027308,
10.107627769470215,
8.289497769470215
],
[
1.96851,
6.982237769470215,
4.20114
],
[
1.44996,
6.09012,
4.22111
],
[
2.28793,
7.183467769470215,
3.28135
],
[
5.82317,
8.373257769470214,
7.5633577694702145
],
[
6.782737769470215,
8.261557769470215,
7.259087769470215
],
[
5.30951,
8.209627769470215,
6.693547769470215
],
[
6.234907769470214,
2.31523,
5.70529
],
[
5.54469,
2.85787,
5.15111
],
[
5.98266,
1.3303,
5.74745
],
[
4.30289,
3.44179,
4.32554
],
[
3.40358,
3.00401,
3.99169
],
[
4.17269,
3.94534,
5.20321
],
[
8.052777769470215,
2.31924,
10.445077769470215
],
[
7.307957769470215,
2.90514,
10.804297769470216
],
[
7.863807769470215,
2.1198,
9.440807769470215
],
[
2.10112,
12.074376769470215,
4.6206
],
[
2.75712,
11.632936769470215,
5.27768
],
[
1.21661,
12.214372769470215,
5.11135
],
[
8.551617769470216,
3.83904,
2.10115
],
[
7.643857769470215,
3.39308,
2.2053
],
[
8.546697769470214,
4.6622,
2.61554
],
[
0.795823,
8.741337769470215,
5.81932
],
[
1.2777,
8.005247769470214,
5.30743
],
[
0.786173,
8.415287769470215,
6.770287769470215
],
[
10.744167769470215,
3.32463,
10.058927769470214
],
[
11.172307769470216,
3.69938,
10.868157769470216
],
[
9.791287769470214,
3.01655,
10.230437769470214
],
[
6.694487769470215,
10.356597769470214,
9.661087769470214
],
[
6.08397,
9.840357769470215,
9.056657769470215
],
[
7.500807769470215,
10.671167769470214,
9.169247769470214
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10400288464235012030311251762529427205662070369381034418367876075119405855750171813614917332810045765390025012248528053619920746430919268893390062121940693 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.7865902416771173, 0.6629425528999346, 3.2779963331269197], [-1.182145935997974, 0.31461692971364047, -1.080743192261059], [2.7372973376142427, -1.0813979910253542, -2.3350904489577857], [-0.9317135953569131, -1.3224073004424879, 1.9156896722190133], [0.7817083049298107, 1.253969988534517, -1.9303077294007247], [0.12530896961560276, -0.4515552988397486, 0.0620120448281305], [-0.8916321054338756, -0.6454798070468488, 3.5367979559871157], [0.6951707940670895, -0.9973235642561399, -2.425851628670993], [0.34687942856449033, 1.7771238462966144, -1.2688395578243683], [-0.6500113614090228, 1.9618117891530633, 2.3195443988253515], [-0.3545908765283697, -0.1742540931427392, -0.2072403397668396], [0.9966687654918449, -1.5025333340271598, -2.064693250629214], [2.2133412429554924, -0.6894380525677651, 1.639893636396751], [-0.12243912973341452, -0.5682959447575336, -0.3710493085151592], [-2.132666566061823, 1.1611750298779038, -1.4626556556400288], [-2.1834329841651448, -1.4933704877426874, 0.4977684805026079], [0.33099817350172506, -0.3463646960259352, -0.6643865793139097], [1.8520657816909594, 1.7146274238395318, 0.08187326218142522], [-0.36349397151495283, -1.8965964340786765, -0.9190078974801955], [0.04411132099362894, 1.0736444798295963, -0.2528767781472404], [0.46864944936193975, 0.9084704074322695, 1.2092181789482632], [3.2537514331853745, -2.8078855116883745, 2.4759112110221277], [-4.47197201103878, 1.5028498923701634, -0.875166735182034], [1.1850426616572394, 1.4994154511693578, -1.318747365627488], [-2.1644568292475626, -0.5117013840104213, -1.083457788462706], [1.519679521537242, -0.023298607316747412, 0.9221691444945733], [0.7281232166490609, 0.6774175083649459, -0.21088856625956395], [0.2935133292744483, 0.5945225866545941, 1.2294779129004896], [-0.14222012339704396, -0.9927746642313355, -1.263904716806039], [0.05490596049004966, 0.578477848721538, -0.12382938459323554], [1.5246707359591198, 2.2499752824307517, -0.6241229599332538], [-0.2994260320235623, -1.3144066135542476, -0.5657244502725871], [-1.3796393142912649, -1.181833714070628, 1.2776554908562339], [1.7234043291304795, -0.4723874396587761, -1.0002072806684326], [-0.7356859255558851, 0.4813898385639179, 0.8529946419248134], [-0.9331229304456274, -0.13743532236046715, 0.21906184249097593], [-1.3150397302402548, 1.415315005906198, -0.3402542527228354], [0.9504772659072737, -0.12725471932116014, -0.5481706396906921], [0.3595352576611455, -1.4848797858851406, 0.8330297842373026], [0.14477470586092595, -1.298752153030374, -0.2728719907443544], [0.011995176171222505, 1.2052200037119718, 0.5952120767441497], [-0.8313819462874211, 0.2869163401345676, -0.043582278283403844], [0.8368631756786057, -2.9651629711732435, -1.9236773498602806], [0.440306636623979, 1.590909485128696, 0.1367770544636461], [-0.9904460090232137, 1.3349048503676413, 1.5351388433565245], [-4.639617840360929, -0.6735971261706154, 0.25513865255423557], [1.4341567319383952, 0.44074027818973727, -0.7828097545068368], [3.1040366826073305, 0.3175700287764543, 0.7853205391725772], [-1.5063927439624085, -0.6094962299202273, 0.6863028240473328], [0.8938393410035854, -0.3514387359868728, -0.2508169807098886], [0.6666848796124285, 1.0225007935640653, -0.6116470920863883], [-1.968194993001025, 0.6201291211126202, 0.5274729277570497], [0.7249489603877103, -0.6504710214687266, 0.8509435173187768], [1.8474735175095793, -0.16012908642129492, -1.0605788594532994], [0.6853054484460888, 1.4293216284801904, -0.815389245342256], [-1.2411645530976751, -0.5346670413329795, 0.7703165409973409], [0.8747764577728515, -1.0165945954384377, -0.14014948492054818], [0.3700332863265876, -0.3136984768773644, -2.950254374142474], [0.8403583266986174, 0.08739785572918564, 0.7380059079326918], [-1.3794658576649614, -0.19571978428933953, 2.4568743462853395], [0.7313538463139599, -1.5396920797969864, 2.902297953385266], [-0.4155829963938367, 0.5607462450976821, -0.010631590267695612], [-0.41451753906676864, 1.078522947444377, -2.649602003770947], [0.28120874984605726, -1.0205060423615773, 0.2897822772426641], [-0.052099865918027864, 0.11307984381965368, -0.015248181740914777], [-0.06741391781278132, 0.853727496170945, -0.37517800986274374], [0.339472830621339, 0.13747304917668812, 1.027990695786565], [-0.5148279396995384, -0.5887291353360635, -1.2204668411640327], [-0.05629534806673917, 0.4552542613956667, 0.4241795067934288], [2.0320270314806432, -1.4042137818227864, -0.6793732318265157], [-1.148764208265902, 0.578560240619032, 1.429863680437388], [-0.6418675728040825, 0.37034984466959114, -0.37143915228277596], [-0.29465207202612953, -0.07276375380954116, -1.1867555458419845], [7.89002156065865E-4, -0.6643865793139097, 0.9009163713567604], [-0.08545557515615433, 0.7597183411302088, 0.39766232504731025], [-2.5238676317793356, 1.7956490139858077, 2.730354736146453], [1.584933904352547, 0.20926457859579922, -1.5657799563930042], [0.5183577820448108, -2.0832401003966954, -0.7184053091604179], [2.3957005306038197, -2.3631427218466885, -1.0039192524713232], [-0.8408743601618697, 2.2818002369417516, 1.1477971875742612], [-0.8090840969761307, 0.09674933609476283, 0.047405695968694546], [-1.010367502554149, 0.01601780879182256, -0.27846900243359646], [0.5316098682943836, -0.2199039744116785, 0.17064923080659067], [0.5400702152423276, 0.5455124168925939, -0.27848591445466103], [-0.33285502668630196, -0.6034209115839538, 1.183164993677506], [0.7915563048881811, 0.3023322977972743, -1.1536686943746282], [-0.1818792464350327, 0.2157696357237391, -0.03978236397097724], [0.38924490861437644, 0.4482899778495888, -0.11833948237073579], [-0.2028015846997379, -0.0916436402995249, 0.10344346094537331], [0.21979729858650196, -0.19269253251878102, -0.05667304987051463], [0.33552278959884685, 1.28243422091089, -0.5920334840671415], [-0.06170892937366547, -0.8177352462130081, 1.0141705390858489], [-0.038699907894531434, 0.05100882373858005, -0.17168606779031867], [0.4191540346878561, -0.17658621748338718, -1.241654568066982], [-0.3175804361740325, 0.1157202873135558, 1.9141892724014897], [-0.25908695901046463, -0.039923947942197315, -0.42049875718327256], [-1.9358800235207185, -1.0196821233866364, 0.13915861394279053], [0.8005110032210896, -0.33462775340712175, 0.1950385333895333], [0.6581985141705391, 1.4936176634351699, -0.36031234334698437], [-0.15741232201181932, 0.36401564231856, 1.3609190078974802], [0.5038004346823055, -0.6823653586302477, -1.505859364836526], [-0.37914366198160315, 0.34805893362335283, 0.44446959565525845], [-0.9729919360014431, -0.9343544724923809, -2.1235600931808993], [0.48333255277851495, -0.4670709940625796, 1.9417905580620038], [0.6857390900118471, 1.377466770046816, 0.37099553696100523], [0.07318915618555003, -0.1488856279043144, -0.4607745185277695], [0.7250877256887529, -0.005723071292407977, 1.2201025822487956], [-0.9128545236620856, 0.07028896139375869, -1.0248337851878448], [-0.9915387857689246, 1.272000804838746, -3.8573067736547135], [0.6740004128267706, -0.4334642063578792, 0.6282815825488758], [0.4490184956800627, -0.8721529263000141, 2.8155045939987478], [-1.6466020714190313, -0.813507240946865, -1.0898886928829012], [-0.2504869794783465, -0.8379516160086589, -0.044055381231646124], [2.1190328752343834, 1.9197745757684561, 1.1679051469784723], [0.16085500240237427, -1.1331574483142617, -1.114823082914002], [-0.13910484238863652, 0.41310169935456786, 1.0498288850381516], [-0.2583306881197822, 0.8193050286810531, 0.07210375134645707], [-1.2174443594506976, -1.155312195908852, 0.965572328811319], [0.7538858620707599, 0.5424335617757102, -0.37167461965298265], [0.510374440819201, 0.5940846086731782, -0.46471632036051225], [-0.5300140673323932, -0.5274772641727072, -2.64568622043215], [-0.6420583750930161, -0.37270235016382974, -0.5369740144628135], [1.3768726811017271, 1.4813846348651287, 2.7947114809206384], [-2.626879185725213, 1.1623155071958482, -2.3661998948852845], [2.2494028755639506, -1.093236405770555, 0.9890236646875266], [-0.05732351221915204, 0.14720656776169835, 1.2770180377545692], [0.42597434923410227, 1.007756980328284, 0.28402091539999963], [1.220922164808079, 0.04595733313906192, 0.26279936445492125], [-1.094337855347581, -1.4346163919980988, -0.8110398204377004], [-1.5043242736937414, -1.186894311143027, 0.3383926294810351], [-1.2382114540348612, 0.7251831268332196, -0.4801669693484796], [2.6574552525268293, 1.0268241999746752, 0.1696002518590214], [-0.15974531363559885, 0.18592598952668893, -1.2961286215575363], [-0.06379604622966005, 0.014239184545708423, -0.7381923738059679], [-0.23213353384919333, -0.5368699404870315, 1.772895841030471], [-2.182700129919013, -0.8178349837731326, 0.48144621196746645], [0.3017876439906819, -0.23920969691923685, -0.37858513164490654], [1.7865512139361992, 1.2901096766248115, -0.15886502125710955], [-0.21566122533229953, -0.617232395453355, 0.9829873740921713], [-0.23932721378355734, -0.08648417295013296, -0.7075902885104065], [0.6746812300850111, 0.8416115508236588, -0.16625947723641965], [-0.36185133726386054, 0.15666298938618903, -0.325480084577451], [0.048911733126573036, -0.07661318998877735, -0.046853236613918506], [0.33433070893457734, -0.16168455871766985, 0.28983127873959474], [0.3777885320886086, -0.895578243682276, 1.1345234192464004], [0.42880039131814895, 0.44668116764062565, -0.047819390022427945], [-0.9574372130376939, 0.3730692109284613, -0.46479871225800634], [-2.3999458815325934, 0.22350840310626124, 0.7276678930050147], [1.380177029832805, 0.46462959204736065, -0.021869888450043624], [0.9890410103501569, -0.5110422488304687, -0.9263364399415104], [-0.7683998452766893, 0.0322950653324383, 0.8667540888063235], [-0.07470993715666428, 0.17522848574099806, -0.1308032082537601], [0.5992362704743865, -0.47243947664666713, -0.6487711465309542], [-0.8250724615056382, -0.9855632049927755, 0.6271107503213283], [1.1973147179681984, 0.5612536057296192, -0.8467155120526337], [-0.2872025435679681, 0.3348944429700631, 0.4559914520574557], [0.5716176391512421, 0.535980975277227, 0.9588942486986417], [-1.7859224336658497, -0.18231288800079096, -0.5063936112455399], [1.1525932632915477, -0.2061948299517964, -1.1602990739150723], [-1.158022455694841, 2.485334242246055, -0.7974104660259179], [-0.2286895525339411, -0.3085220975069079, 0.3173536416351409], [1.2616584534954112, -2.1347827369027237, 0.316625123804667], [-0.8870224955898653, -1.3788847779668454, 2.1398866981316984], [0.3251357731742389, 0.588776835908297, -0.2148572538693837], [0.60701580016409, 0.4046543616535967, -2.0137793943935347], [0.15222249975282431, -0.5398880857847091, -1.828063721026239], [0.7597703781180998, 0.19846820453311548, 0.986660318154144], [-0.7677103551871337, 0.2015752463517735, 0.5221087815886198], [-0.6865803546494181, 0.7145545720564844, -0.5146197917479745], [1.0941470530586475, -1.0168070798056592, 0.7708585929545387], [-0.06950363651817044, 0.1721817200999804, 0.17762565631650978], [-2.27215171210363, -1.0188408587490656, -0.5516918092046493], [2.2337484150400773, 1.070331458267203, 0.6470279074366059], [-0.585710990038386, 0.09900557316140311, 0.05192033830980394], [-0.14436231273188985, -0.29527001125733504, -2.597777500247176], [-0.4185907342939361, 0.19623928688511794, 0.1704003205478454], [0.673944039423222, 0.3838755587471575, 1.8356697940896387], [0.8191402448860651, -0.4379562993375692, 0.9316138577967886], [-0.3905805246369119, 0.25328440121905316, -0.7655421473583424], [-0.3457051272044169, 0.36363360409912693, -0.08099730621859351], [-0.4767975743825378, -3.4070610723435553, -1.9678263976701307], [0.005934384827401984, -0.3776528022785262, -0.15801248193882877], [0.3354876646320204, 3.5250896337116426, 2.221051389994675], [0.6548811561924883, -0.503826453176251, -0.06795553612841342], [0.07221649815355421, 0.11624282540029451, -1.1751903252832112], [-0.5208685667105512, 0.29503844666122014, 1.5772280937290224], [-1.0234114408521577, -1.0894723969797733, -3.018331763550865], [1.0398768111039993, 1.254490358413427, 2.504978205174905], [-0.30501090174896317, -0.06741998879470194, 0.25096311791754916], [-1.9379615030363582, -0.2587426476072526, 2.0370963013843575], [-0.5374596930164628, -0.83656829941389, -0.8924560244088164], [2.1549123783852226, 0.584162889648629, -1.2056189539524693]] | null | [] | null | null | null | -26.597638 | null | 4.959965 | 1.722518 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 3792951457762813983568726066859396842609191885946953313733142032902720539398555638530712412673173701764089970461417124181740707765083901442859438872556692 | PO_3792951457762813983568726 | null | null | null | [
"water_1k_test_1203",
"water_90k_test_1203",
"water_10k_test_1203"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 4881266679813961349634606087986953922583732602254847536191633882535779226080864267538528542968611524834224057815802239539221451799032060130818912078173893 | CO_4881266679813961349634606 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
4.37235,
1.75829,
10.894927769470215
],
[
4.48567,
0.874384,
11.366557769470216
],
[
4.42577,
2.52462,
11.568048769470215
],
[
11.913464769470215,
4.83683,
5.57155
],
[
12.096071769470214,
5.82833,
5.45724
],
[
0.378678,
4.33501,
5.66109
],
[
10.013097769470214,
2.07228,
11.731626769470214
],
[
9.872307769470215,
2.65237,
0.0975324
],
[
9.979167769470216,
1.09019,
12.029009769470214
],
[
11.100977769470214,
3.52993,
7.649867769470215
],
[
10.552077769470214,
2.69543,
7.5331177694702145
],
[
11.309047769470215,
4.07773,
6.801547769470215
],
[
5.83339,
4.22011,
5.58611
],
[
6.24141,
5.13508,
5.46209
],
[
5.67329,
4.01024,
6.570077769470215
],
[
2.01609,
9.506887769470215,
10.134007769470214
],
[
2.83028,
10.095387769470214,
10.051077769470215
],
[
2.16496,
8.557777769470215,
9.880867769470214
],
[
6.794087769470215,
6.597077769470215,
4.59652
],
[
6.232637769470215,
7.431127769470215,
4.54606
],
[
7.729947769470215,
6.7985777694702145,
4.38614
],
[
2.51538,
5.75671,
3.91025
],
[
2.40416,
5.34788,
2.99914
],
[
2.50288,
6.763827769470215,
3.9495
],
[
1.24353,
10.992327769470215,
5.03169
],
[
1.10262,
10.329567769470215,
5.76856
],
[
1.8051,
11.711118769470215,
5.49886
],
[
7.723067769470215,
3.06419,
10.047897769470215
],
[
8.106457769470214,
2.1872,
10.262647769470215
],
[
8.276387769470215,
3.79025,
10.489257769470214
],
[
4.93539,
6.7376277694702145,
7.842997769470215
],
[
5.91124,
6.887907769470215,
7.693807769470215
],
[
4.93721,
6.148,
8.704457769470215
],
[
0.16382,
7.068187769470215,
2.53076
],
[
11.794027769470215,
7.3174877694702145,
1.96927
],
[
0.138248,
6.15543,
2.99852
],
[
10.977597769470215,
11.587076769470215,
11.644644769470215
],
[
10.356707769470216,
11.397207769470215,
12.427461669470215
],
[
11.912385769470214,
11.822833769470215,
11.978122769470215
],
[
7.6726877694702145,
12.111376769470215,
7.374877769470215
],
[
8.189587769470215,
11.754232769470216,
8.199767769470215
],
[
8.070037769470215,
0.600089,
7.208297769470215
],
[
7.173057769470215,
9.603567769470216,
9.777767769470215
],
[
7.0906677694702145,
8.818577769470215,
9.093117769470215
],
[
8.006947769470216,
10.208727769470215,
9.613037769470214
],
[
4.57671,
10.559047769470215,
9.600297769470215
],
[
4.53662,
11.373857769470215,
8.945237769470214
],
[
5.51235,
10.225527769470215,
9.803997769470215
],
[
10.370727769470214,
8.490947769470214,
7.777727769470215
],
[
10.879117769470215,
8.974967769470215,
8.509597769470215
],
[
9.523727769470215,
8.980927769470215,
7.458167769470215
],
[
8.437657769470215,
8.833147769470216,
1.47105
],
[
7.952657769470215,
8.504777769470214,
0.619043
],
[
8.574997769470215,
9.820427769470214,
1.43251
],
[
2.07509,
4.49546,
1.31169
],
[
1.36734,
3.92696,
0.772866
],
[
1.9799,
5.5058,
1.09878
],
[
0.421332,
2.79862,
12.251321769470215
],
[
11.892656769470214,
3.04818,
12.055854769470216
],
[
0.84312,
2.25707,
11.501802769470215
],
[
7.065667769470215,
0.53313,
11.983954769470214
],
[
6.6796077694702145,
1.46983,
11.997160769470215
],
[
6.264337769470215,
12.344580569470216,
11.994749769470214
],
[
10.810757769470214,
9.906257769470216,
4.28178
],
[
11.583834769470215,
10.438917769470216,
4.64396
],
[
10.119527769470215,
10.603627769470215,
4.03468
],
[
12.387149469470215,
1.71257,
2.26494
],
[
11.553385769470214,
1.83858,
2.82742
],
[
12.325758769470214,
2.091,
1.31326
],
[
11.926449769470215,
7.602657769470214,
5.67238
],
[
11.326117769470216,
7.834887769470215,
6.469147769470215
],
[
11.777284769470215,
8.222287769470215,
4.86418
],
[
1.26923,
4.77632,
8.216667769470215
],
[
0.427486,
4.28308,
8.532797769470214
],
[
1.60574,
4.41062,
7.330757769470215
],
[
0.722017,
8.868417769470215,
0.162954
],
[
1.18448,
9.291707769470214,
11.767039769470214
],
[
0.961568,
9.424317769470214,
0.983805
],
[
5.53792,
4.58924,
2.82424
],
[
4.81194,
4.34657,
3.48933
],
[
6.186907769470215,
5.24039,
3.20222
],
[
10.252007769470215,
4.15452,
1.10145
],
[
9.768077769470215,
4.67423,
0.386242
],
[
10.054277769470215,
4.45951,
2.055
],
[
2.36817,
6.628657769470215,
12.099623769470215
],
[
1.55194,
7.245607769470215,
12.347271469470215
],
[
2.61787,
6.624147769470214,
11.127047769470215
],
[
0.397359,
1.85866,
5.17241
],
[
0.586019,
0.965641,
4.79653
],
[
1.24514,
2.44972,
4.97681
],
[
6.348067769470215,
11.838775769470216,
4.93576
],
[
6.489297769470215,
12.170687769470215,
5.88772
],
[
5.7581,
0.0668878,
4.49774
],
[
8.234347769470215,
9.573907769470214,
6.503637769470215
],
[
8.029897769470214,
9.263267769470215,
5.5555
],
[
8.153247769470216,
10.516667769470216,
6.580827769470215
],
[
6.08678,
9.354387769470215,
4.16492
],
[
6.280367769470215,
10.170547769470215,
4.73266
],
[
5.35152,
9.604547769470216,
3.55396
],
[
1.79638,
1.20179,
10.339887769470215
],
[
2.75119,
1.35441,
10.586147769470214
],
[
1.56477,
1.36645,
9.398457769470214
],
[
8.970577769470214,
5.79644,
11.383517769470215
],
[
8.270587769470215,
6.516817769470215,
11.677439769470215
],
[
9.387427769470214,
6.06706,
10.514047769470215
],
[
10.337927769470214,
2.11734,
4.75391
],
[
10.080807769470216,
3.06588,
4.89514
],
[
11.330357769470215,
1.96855,
4.97181
],
[
11.528262769470215,
11.425247769470214,
7.646777769470215
],
[
12.159305769470215,
12.102923769470214,
8.006737769470215
],
[
12.099097769470214,
10.657837769470214,
7.409497769470215
],
[
2.49955,
2.1023,
2.72428
],
[
2.54311,
3.02358,
2.2716
],
[
1.54204,
1.78331,
2.51375
],
[
3.08081,
0.437556,
6.14022
],
[
3.65162,
0.3227,
6.991207769470215
],
[
3.68378,
0.338036,
5.28096
],
[
9.432727769470215,
11.259417769470215,
9.261937769470215
],
[
10.083117769470215,
11.350007769470215,
8.493257769470215
],
[
9.963467769470215,
11.550282769470215,
10.069617769470215
],
[
7.487637769470215,
7.407677769470215,
8.149017769470216
],
[
7.951287769470214,
8.072767769470214,
7.5718977694702145
],
[
8.114237769470215,
6.710967769470215,
8.490207769470215
],
[
1.1927,
1.36389,
7.8349677694702144
],
[
1.63927,
1.14335,
6.921847769470215
],
[
0.393837,
2.02616,
7.757187769470215
],
[
5.30716,
5.14774,
10.337627769470215
],
[
4.90423,
5.00722,
11.268737769470215
],
[
6.2873877694702145,
4.89645,
10.271597769470215
],
[
4.78107,
7.592937769470215,
0.731049
],
[
3.94077,
7.203747769470215,
0.325212
],
[
4.99994,
7.0613877694702145,
1.55527
],
[
5.09998,
0.229134,
7.864797769470215
],
[
5.15876,
1.22431,
7.929587769470215
],
[
6.01062,
12.302787769470214,
7.783367769470215
],
[
9.075947769470215,
12.273009769470216,
3.74167
],
[
8.139687769470214,
12.121504769470215,
4.10117
],
[
9.574937769470214,
0.563376,
4.1434
],
[
4.8051,
1.37114,
3.92543
],
[
3.90133,
1.68396,
3.60737
],
[
5.50728,
2.11777,
3.93611
],
[
2.0576,
9.032277769470214,
2.97305
],
[
1.62133,
9.673797769470214,
3.68963
],
[
1.50966,
8.179257769470215,
2.84036
],
[
4.44156,
11.573143769470216,
12.083229769470215
],
[
4.47522,
11.065297769470215,
11.220847769470215
],
[
4.19339,
11.006377769470214,
0.435657
],
[
2.41636,
3.84783,
5.70572
],
[
3.29809,
3.4905,
6.01623
],
[
2.58409,
4.66997,
5.10644
],
[
1.20148,
12.093263769470214,
0.183687
],
[
1.73054,
0.0394137,
0.989624
],
[
1.42907,
0.137249,
11.742793769470214
],
[
7.119597769470215,
7.772337769470215,
11.849031769470216
],
[
6.239507769470215,
7.650197769470215,
12.378651769470215
],
[
7.050287769470215,
8.352647769470215,
11.024077769470214
],
[
4.64509,
4.21772,
0.384835
],
[
5.20768,
4.13703,
1.25454
],
[
3.65063,
4.35679,
0.606444
],
[
8.081117769470215,
2.37354,
7.283857769470215
],
[
8.012757769470216,
2.64679,
8.302197769470215
],
[
7.880097769470215,
3.21703,
6.711967769470215
],
[
4.53255,
3.36447,
8.295067769470215
],
[
3.66549,
3.93392,
8.311197769470215
],
[
4.62219,
2.95481,
9.245097769470215
],
[
9.798867769470215,
5.04725,
3.65332
],
[
10.486327769470215,
5.08468,
4.3815
],
[
9.442247769470214,
5.99328,
3.46382
],
[
9.113337769470215,
11.686729769470215,
0.952571
],
[
8.410617769470214,
12.162971769470214,
0.445475
],
[
9.040957769470214,
11.885324769470214,
1.93256
],
[
9.712017769470215,
5.79547,
8.443067769470215
],
[
10.197437769470215,
6.681757769470215,
8.222557769470214
],
[
10.277607769470215,
4.97988,
8.254337769470215
],
[
3.47985,
8.474387769470216,
6.535397769470215
],
[
4.15639,
7.878877769470215,
7.0488377694702145
],
[
3.55403,
8.325697769470214,
5.5362
],
[
11.638103769470215,
9.547747769470215,
9.814597769470215
],
[
0.213848,
9.528607769470215,
10.045617769470216
],
[
11.173157769470215,
10.123167769470214,
10.520207769470215
],
[
4.39912,
9.989847769470215,
1.93187
],
[
4.91446,
9.249447769470216,
1.48087
],
[
3.501,
9.711087769470215,
2.35483
],
[
2.43254,
7.025367769470215,
9.136617769470215
],
[
1.75543,
6.347827769470215,
8.732817769470214
],
[
3.27715,
6.997757769470215,
8.589517769470215
],
[
0.934093,
9.372557769470214,
7.1876777694702145
],
[
0.395817,
8.547417769470215,
6.898947769470215
],
[
1.87336,
9.015667769470214,
7.351167769470215
],
[
9.220617769470214,
7.727967769470215,
3.85698
],
[
8.794817769470214,
8.136767769470215,
3.03404
],
[
10.037107769470214,
8.269077769470215,
4.07935
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 22207417802227024391068357365278305156749369968407222472251595277307489601699734441970318613444390410258675562174859674880567581065358624759283148422138 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-0.029790134827835626, 1.3413357547878364, 0.18899356996286296], [0.042327536412882276, -1.1643059219826786, 0.3516074225559528], [0.04600806920225563, -0.0198208886876792, -0.3180288215530266], [2.2019408061917076, -1.3179841564717534, -0.2486331617847299], [-0.1849472605127725, 0.8899842674839942, 0.19960130994444183], [-1.9058243265980126, 0.8063044545396202, -0.3549820212206837], [-0.046525403590205246, -1.8883702535762419, -0.11828050711779266], [-0.03233999059865086, 1.1480833910076615, 0.8152591528725285], [0.18697843760678423, 0.759527538841275, -0.7630747268491778], [1.020354267813562, 1.1205948521542446, 1.0923604498077233], [-0.6977899891242695, -0.6615202085642475, -0.7711491328035969], [-0.3648985365464439, -0.7517827004768323, 0.0027771663431700585], [-0.5367311751859889, -1.238558367287468, 0.8377217859788071], [0.39902439320535704, 0.9842059068919522, -0.34651647057395063], [-0.12261909098320418, 0.029648594220772123, -0.0969149871728825], [-2.1579825606707916, 2.1860304971440367, 1.705811490807666], [1.1492108590786332, 0.1732948779992819, -0.4840957619342496], [0.8372187617625274, -2.393536659190686, -1.0910638615261061], [-3.104717499865571, -1.8586831519844305, 0.7685472834090471], [-0.36760402627520977, 1.1523460875990654, -0.06443957031324532], [3.504461304428521, 0.9489985481680377, -0.7010856650240325], [0.38256552757700174, -0.4078281842733815, 1.6531457226463235], [-0.18539607953333231, -0.15817206203502784, -1.3684079977381256], [-0.09334308159573158, 0.6432942535554271, -0.4872960366895456], [0.7338516217327276, 1.533521360316246, -0.018505090084698868], [-0.606070461550737, -1.7279142014143654, 1.0718231852534115], [-0.027670885131818364, 0.09005174211162627, -0.9945699403135749], [-1.0433893077866414, 2.733251461805718, -0.969813343324435], [1.1930563577924522, -2.976025692395488, 0.8878941151370394], [0.10568235234938327, 0.30882564660293865, 0.11579444002130047], [-1.3576840418169236, -2.4632488773019863, 2.992313269605369], [2.0169623234862004, 1.00008586103002, -0.8089496680907456], [-0.6758347166499281, 1.0847326946660354, -1.6716795631668322], [0.6317420422436268, -0.475787189534321, 0.7469779519282306], [0.04579862032599439, -0.4398686586425631, 0.09994614171753281], [-0.5783347470048377, 0.8044701507164627, -0.7622724899525248], [0.8681243961541197, 0.040312187236020695, -1.0563118264462381], [-0.5733868967395358, 0.024470653740678874, 0.5002922744153211], [0.1443718528463365, -0.0962402408965626, 0.07012200939094175], [1.6126913009767343, 0.3804146654108407, 1.5340417301951559], [-0.8436713482610106, -0.05630835731371192, -1.012973688364356], [-0.6617110108531811, -7.847828236310369E-4, -0.41151413758232686], [1.011447270052887, -0.34284265922884655, -1.4653355605164151], [0.4649504868060217, 1.6385623567898728, 1.277820274651222], [-1.4484148666205272, -1.309862049945101, 0.258962503881092], [-1.3540110977549509, 1.8897362245083804, -0.9859231274923549], [0.5746487936958924, -1.855955546535811, 1.292152128399533], [0.8883451023654281, -0.08538228973154117, -0.39848147396502764], [-0.9928917474540904, -1.3634341289788783, -1.649121528916087], [0.3822741204448122, 0.8596120122182848, 1.082208900753322], [0.8594515648389542, 0.10364033421622756, 0.26745277209707324], [-0.769193409342027, -1.8758336759101701, -0.5284312756173755], [0.5840458064258742, 0.11425761431225315, 0.8855871420072053], [0.38974663190595876, 1.7907705463710273, -0.1753950041022492], [-2.097823466253146, -0.22753259683649804, -1.0631286718599582], [1.9342235127395218, 1.5572545632101964, 1.3239423915852722], [0.11316874034063412, -1.575497863881647, -0.3309339945499928], [-0.2882640981209444, 0.6445604869274413, 0.49746059499091955], [0.2435170585919138, -0.23231999972246942, -0.19476447191997404], [0.021523061925750157, -0.27592265915946385, -0.4121073592442842], [-1.0271320854863637, -0.04743691816142914, 0.18397243427294788], [0.567524062770484, 0.35569232610539575, -0.10154280996265479], [0.4783109834470341, -0.417223896078666, 0.03010443823469722], [-0.006135811334696702, 0.1457252481730681, -0.004426829924043343], [1.1344063360236456, 0.025033693949659416, 0.39229470974635433], [-0.8132123646821494, -0.010825731596685591, -0.4047978970118627], [0.3715124377073891, -0.22475252075842173, -0.2775397085581765], [-0.37596680387085807, 0.21341799751263196, -0.1899844409406206], [-0.18649796275192407, -0.08573917674016024, 0.45578764052154935], [0.11407808670402922, 0.12472268621869759, -0.750308319153254], [-0.28820729107583004, 0.2166612027829381, -0.25885496077278397], [-0.06537276696275712, -0.4077514297162423, 1.0149467574885562], [-0.7150662691040791, -0.4036162237451714, 0.25556709042120473], [0.5849391080513362, 0.4132304908995981, -0.2955280279889612], [0.1383793600491229, -0.12447247503525506, -0.18368883268894198], [1.7284128892149873, 1.4000768412854523, -1.7742401298843218], [-1.2495685266420704, -1.1242157592283262, 1.841155359896481], [-0.28105740893960757, -0.3150280219179793, -0.20778759542282654], [-1.4282808887223706, -1.3439809683389619, -1.3590673584116924], [0.19752243227819666, 0.08776081371972531, 0.38917292411446053], [1.4173921490061803, 1.3085134246755927, 1.1655331276137746], [0.7480750650895991, -1.1155255822505303, 0.3203336264750318], [-0.6102117385037285, 0.9510279906957866, -0.5167402990045324], [-0.2584928700653758, 0.20616404140062755, 0.06049603391423958], [-2.0548452506708434, 1.4581891475127189, 2.7035773694608793], [2.1796689753743625, -1.2848149131069029, -1.2277086553121959], [-0.18691772778757806, 0.28825499164806345, -1.5403555513925964], [3.0644321984066276, 3.793925722403485, 0.08978895532277677], [0.11820505348535072, -2.6189478814874945, -0.9494148440711657], [-2.5324537347813494, -1.3134135743686612, 0.8647029642002869], [1.3834380144073073, -0.6014738609536993, 1.6006013741233935], [0.49481971785545165, -0.5636733256665505, 0.17178103529321975], [-1.543989467713651, 1.4220668050850545, -1.7372765228190865], [0.6526782570384363, -6.781200077014741, -0.7264363509582611], [0.013853243552183559, 0.01743807164799406, 0.09896914726987943], [-0.7223557838244758, 6.4665063927439626, 0.6213606631593737], [1.365524281325833, -1.6857382227287157, 1.4561813870632578], [0.319389588786376, 0.7550133301417314, 0.3265242934677969], [-1.8227429390143848, 0.5118791770523822, -2.0599405390685033], [-2.0146510139407092, -1.047998917630652, 4.737837655005178], [2.2918347027733983, 0.5193594940617123, -0.28834649001843843], [-0.2722167583384936, 0.40650774570564757, -3.8708320540907146], [-2.1629997935866148, 1.057985682890065, 1.7737327692523845], [1.439082900125409, -1.5197228856938179, -0.5367051566920433], [0.705755984687249, 0.17064402710780155, -1.2319930339818876], [0.0876029681897893, -2.05386522073223, -0.40190160499416316], [-0.5992969802935927, 1.8932617304379953, 0.08328650004423144], [-0.01249824375165868, 0.1398958046045796, 0.038480398533944596], [-2.0417145840596826, 1.5054257232707675, -0.40650774570564757], [0.9009684083446514, 1.7904279695340783, 0.8603231843861283], [1.3684903896356195, -2.9483636969157674, -0.6854398773314738], [-1.0633108013175765, 1.2200678909235352, -0.9650259404384637], [0.5587341482325637, -0.6458440659620858, 0.47911755675934453], [0.5458983578861187, -0.36527103465143024, 0.6381512645855341], [1.998137943116634, -0.6443219840662743, -2.6435873952538795], [-0.31547640729697335, 0.017262923819584292, -0.7041645201409161], [-1.8897665794179836, 0.5294286512186195, 2.7280564358479342], [-1.2283504448295182, 0.25049001496930684, 0.08236804720795542], [0.7540810007753512, -0.3097640469512396, -1.1682433873997637], [0.045872773033739045, 0.10053199147287224, 1.315451689727725], [-2.4815875791179036, 0.086263449393162, 0.7304258533632373], [0.9906064564025443, 1.4232202916499714, -1.495673124456864], [1.5876224820602485, -1.502750154810039, 0.47242646739969435], [-1.5099746232955717, 1.2277780379627172, -1.343781493218713], [-0.6620882790153908, 0.45952996723404327, 1.5860136718512852], [1.794296052300642, -1.4893679760907386, -0.2631592869545006], [-0.5277894861000532, 0.745664017983983, -0.19633165253862447], [0.580867213748866, -0.2564664630285874, -0.1374379242098617], [0.023311616563720158, -0.288047710979631, 0.2970175867673409], [0.4690874273433556, 0.10658692865555502, 0.008565071386074555], [-0.8674652609741671, -0.040639760074794494, -0.7628405604036682], [0.48155462235890606, -0.4157855070050458, 0.7663834119959134], [-2.9726736430921767, -0.19627354456881282, 0.3440880778057043], [-0.13762178823374321, 1.7888581870660334, 0.2559278802039156], [3.0510023191150935, -1.3533432897436832, -0.2636384608846635], [-1.5215658623482904, -4.1755476459333964, -2.65905105348882], [-0.36247448019385514, 0.4027311613094588, 0.5109988846738929], [1.7100698509834122, 3.6195107482398488, 2.134383786662226], [2.015440241590389, -0.11067400041282677, 0.9832692411099143], [-1.2221103426982567, 0.49056569409536294, -0.8302588146321072], [-0.7478408986440895, -0.39384671291020323, -0.10999014766362598], [-1.1414226565576144, 1.735472573905532, 2.5313479487886656], [1.379014870436573, -1.8217065356722226, -2.2991979365599735], [-0.3819701377072156, 0.35665934679703665, -0.20018195600099217], [0.6021546782119397, 2.48100216300413, 0.6276701479411565], [-0.1778663273855056, -1.1621463869852025, -1.5266438050833198], [-0.1689163991098206, -0.8404624006743993, 0.9450914376605558], [-1.0866103626457686, 1.0946327316122966, -0.37468539304404236], [1.2326565055774978, -0.7866214638698521, 0.5219093064683711], [-0.38909790412358436, -0.46529740005862835, 0.0979977901625809], [1.2520836477234685, 1.4227866500842132, 0.5614530808498681], [-1.2051462846457928, -0.880769384211631, -1.8369143453833652], [-0.19617293972555694, -0.6261003654731117, 1.0422618397156698], [0.002086466393645937, -1.162909596140937, 1.4767706886054608], [0.4712989993287228, 0.4287700364085459, -1.005710192137905], [-0.49675809565439116, 0.7993358345778846, -0.6368980404604927], [-0.049903037745896446, -0.41850530690548177, 0.746891223615079], [-0.8658217594399432, 0.404239366675166, -1.0817926048501942], [0.642578744971926, -0.0907186828397625, -0.0567367951806811], [-0.5354259140730565, 3.1675218078343423, 2.3633725518765405], [0.08974515752463519, -1.0510734363318779, -3.0510196647777237], [0.40145408689830064, -2.0412072234277456, 0.841151890763955], [-2.277680642067048, 0.10036243762066077, 1.780545278250447], [1.8821344878606379, -0.9704117686851814, -0.35630592892094365], [0.3859544364134026, 0.5454733891516758, -1.746352640790407], [-1.0544775226230805, 0.842387769226366, -1.2453448577915849], [1.0295474690076374, -0.16997405088870501, 1.1081059750604063], [0.21583988565739196, -0.6737575735499459, 0.32137089710032557], [1.6666319753414058, -1.830856372709722, 0.5710755871940442], [-2.286500911514571, 1.4253104439969264, -1.6484060203325859], [0.025308232424940978, 0.4296407886725885, 1.7123638148662736], [-0.08559087132467091, 1.9784896437721264, 0.25070596846905446], [-0.5492157158641696, -1.0885227219507627, 0.20758898758570926], [0.5588165401300578, -0.7317571329701151, -0.20457344413742623], [0.6148603760886572, -0.6905655206387367, 0.21997379070376555], [-0.8374442553767218, 0.6707481010835835, -0.4822788037737224], [0.06858475004032866, 0.19004905353391857, 0.11182401784521771], [2.51453132886856, 0.060392827221589104, 1.6522090568642858], [-2.0672994364394213, -0.10147646280309378, -1.0472573905532052], [0.013605027119943523, -0.17151261116401537, -0.33729508267810093], [-0.8806219460792731, 1.4315765646221335, 1.0859165361405554], [-0.0919220381847417, -1.1195367667337943, -0.47720086103869297], [0.6232296583077919, -0.2548511481961378, -0.5808845594114963], [-1.9099525943040312, -1.1519991743464588, -0.09086568733055457], [1.0348205504472578, 0.8504144746085518, 0.9092032616784009], [1.0548721364479205, 0.22551269442319602, -0.4896377011446403], [-0.41682581312129996, -1.4471919974050886, -0.6428389299113809], [-0.04759476369136516, 0.986317741317195, 0.1363685641087018], [0.6096566772995579, 0.6597943151325295, 0.19387160393607777], [-0.6825171331782631, -1.236385823043019, 0.1327008237455183], [-0.5569041808250638, 0.3325653541203754, -0.994474539169108], [0.9364489612549933, 0.9404297908286544, 0.5287131426351184]] | null | [] | null | null | null | -26.199249 | null | 6.851159 | 1.777783 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 5358411622730490097035765005022405670900215889358143035580048419267173619887956703894000370552504481753022341217794883162023227408186294723732999021976499 | PO_5358411622730490097035765 | null | null | null | [
"water_1k_test_8765",
"water_90k_test_8765",
"water_10k_test_8765"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:59 | 9154811664280887262124347906664210901837835814370069136557580087183595325365318479017072046601193815970219924406076792655835683879124976084443715775890662 | CO_9154811664280887262124347 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.67143884,
4.00525625,
4.3391864700000005
],
[
5.1238815,
4.07525937,
4.33279098
],
[
4.61474783,
5.30717712,
4.75469826
],
[
3.25086802,
5.43550176,
4.69789221
],
[
2.40786855,
4.47243865,
4.11366907
],
[
2.89726074,
3.1959738,
3.64975023
],
[
4.30429847,
3.0794852,
3.68160787
],
[
6.95818175,
3.60855382,
5.3464755
],
[
7.09418234,
3.2757017200000003,
3.68029016
],
[
6.92955799,
5.1286252900000004,
4.30027506
],
[
5.2051147,
6.07085645,
5.20940705
],
[
2.70158151,
6.35289237,
4.75352462
],
[
1.35568438,
4.56770827,
3.9698071600000002
],
[
2.17481738,
2.39574347,
3.2717971400000003
],
[
4.88009545,
2.3167618900000004,
3.2026223600000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12537409145943127731296596443999760132530832588177534446956682877033341206999849200005890681367949990020172573329000193010959964233488061399636728800367097 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.5599866089606054, 1.2702645803973402, 2.0398806965279053], [0.9100009982710182, -0.39601424626842063, -1.4834561978768186], [-0.8943980327883246, -1.5918946319865552, 0.31739940115459986], [-2.249871636251345, -0.026089188616504055, -1.6364420136498066], [1.115146492762237, -2.576437787409237, -0.20089377763490648], [0.19508213097417781, 1.0033805782748757, 0.3044537010490127], [0.18970962032029864, 1.280597410225602, 1.1736036733809034], [0.04550629962269679, 0.4547005610678488, -0.27553332824232313], [0.4719178061948028, 0.017118840147584594, -1.150766637842888], [0.6717866458478001, -1.9080640087756318, -0.3900463445065384], [0.6785324650591822, 0.570961262677486, 0.16030095471649244], [0.14195602563259752, 1.0735753780576016, 0.8754342951327463], [-0.8926879211065643, 0.7586016811309629, 0.2427957428844834], [1.1396256284623443, 1.085236529167461, 0.2689859354551482], [0.037680085959672906, -1.0159369580904138, -0.2457161005480017]] | null | [] | null | null | null | -7,381.565718 | null | 2.865003 | 1.658929 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 8521590901399100167878583641732977988441960803575259568401125383793353123513471642399351699178601495842661274210879510877420788785410823121131058303386480 | PO_8521590901399100167878583 | null | null | null | [
"toluene_10k_train_5041"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:35 | 11433396846752585468874794339895111014295162466612311266693602145786933938739703438387331672366120439201814207493861016450306292788746922952215327035733891 | CO_1143339684675258546887479 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C9H8O4 | C9H8O4 | A9B8C4 | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.42857142857142855,
0.38095238095238093,
0.19047619047619047
]
| 3 | 21 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
7.5657267,
4.17451855,
5.18768397
],
[
6.78620782,
6.77295532,
4.65539277
],
[
8.51732625,
4.98613855,
4.63937395
],
[
8.12709372,
6.3314908800000005,
4.5292021600000005
],
[
2.52256166,
7.31693602,
6.17156301
],
[
6.32403762,
4.60195328,
5.67631556
],
[
5.85002329,
5.95770076,
5.27906167
],
[
4.22654192,
3.8876589900000003,
6.7435602
],
[
3.85718364,
8.083446219999999,
4.2026650100000005
],
[
6.10524206,
2.92934164,
7.41264602
],
[
5.40938496,
3.80291261,
6.5970644
],
[
3.70745631,
7.3712089899999995,
5.1807959100000005
],
[
4.50177075,
6.25597779,
5.44515073
],
[
5.39135095,
2.44387862,
7.91002965
],
[
7.82244645,
3.10041046,
5.35951
],
[
6.4200556,
7.79141542,
4.48312853
],
[
9.50764783,
4.68372089,
4.29993136
],
[
8.81829364,
7.20608895,
4.2219438700000005
],
[
1.7070184899999998,
7.92937125,
5.85549362
],
[
2.2882496900000002,
6.22276226,
6.28492859
],
[
2.6740113,
7.74967992,
7.18804412
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9248332234405981773107293846467720693760749680651680405901782951827555283044344987172828439156430000544762001653186664136394215429984672890095485170800236 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.3467356744190786, -2.498449271582701, 1.4508828056432743], [-0.014585057694256331, 0.12952072590546568, 1.0599813855556939], [-0.08129566453850114, 2.092361846321118, -0.46598918666707057], [0.42378571155208367, 2.433739346546452, -1.287504063454574], [0.9004117148246114, -0.7554559190384114, 0.3700441481529651], [-1.9884436300427117, 1.6352983929939733, -0.20570504970086967], [0.14361669168113925, -2.019848923536944, -0.4794557391190496], [-1.973557134301977, 0.5596049847180617, -0.3500803514388462], [-0.03622330098312889, -0.20220871222269507, 1.0476085573405804], [0.14650873013498567, -0.35952938264684, -0.11026106067608292], [2.1021469544942324, -0.49259527955695936, -0.01940945081805785], [-0.20158574012524705, 0.22863577772110683, -0.5372362120779406], [0.8331291520801515, -0.5725596917755341, 1.1071234217448134], [0.5329711934608522, 0.4510658903958051, -0.3597802482271627], [-0.2185317245328715, 0.70462337034544, 0.017605210785767336], [0.6281386979278812, -0.026739523194202836, -0.36617297840773133], [-0.0936566490573873, -0.23273649841680194, 0.21269597603217463], [-0.6084308266780349, -1.7152202641677388, 0.2471251156634943], [-0.8457443476508971, 0.17770027664903137, -0.9733623147020118], [-0.13051400020651632, 0.9315005142058029, 0.02253289801140747], [0.8285949040746688, -0.4687076596634307, -0.38064286364077626]] | null | [] | null | null | null | -17,637.910371 | null | 2.909903 | 1.443676 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:56 | 10531199157014652269029077970470450930177396334737673084229795315713951102207906684508125925471130547276957067721924347491497934986833296104014106333155575 | PO_1053119915701465226902907 | null | null | null | [
"aspirin_10k_test_5134"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:50 | 4109196511708459732234625984117449657362295765851778487722169263322638386589154753202587107066884747532729472850097146332518065590053650267325006088850013 | CO_4109196511708459732234625 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.435466379999999,
3.96180204,
3.5580090899999997
],
[
5.1310889699999995,
2.5955202899999996,
3.57879025
],
[
3.73351335,
2.1827116699999998,
3.6280999
],
[
2.6923446699999998,
3.06273282,
3.8683387
],
[
3.04283999,
4.46137986,
3.7445320399999997
],
[
4.37948428,
4.99453478,
3.7180186699999997
],
[
1.5637811999999998,
2.66871845,
4.1346559
],
[
4.5547922,
6.183062639999999,
3.80127017
],
[
5.70007249,
1.6671687899999998,
3.7437692399999998
],
[
3.7245934,
1.3205524199999998,
4.1791732
],
[
2.1952723799999996,
4.99180504,
3.94850194
],
[
6.37433406,
4.4986590799999995,
3.7245299099999998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9878576825634083809139350817725943709157469862245110409435945611449110748707143559153667737570971021284895162354108437857559005080766622955523405339622086 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.5178191787502282, -1.1545802284596267, 0.6972865581187133], [-1.7788655006529699, 1.7636615742457222, 0.6142776810909143], [2.8170550101604337, 0.1756832477879554, 0.28889794889559833], [-0.23226887741290272, 1.1436269017871235, -0.0407884043872751], [-0.15267624791066037, -2.3658581862058066, 0.09919127024212787], [-1.5657227672128806, -1.790468433366603, -0.5453586800111], [0.25376252051960474, 0.38637828142939223, 0.01144512511128446], [0.5477917287437597, 1.2606371082124495, 0.1992963931987692], [0.7125789421148555, 0.8749892959010673, -0.4210180259185481], [-0.904054960413123, -0.06987738830682119, -0.43444533560494525], [0.3961133485498574, 0.6943079844956418, -0.03382997184276818], [0.4241059822642544, -0.9185001575356938, -0.434954558892971]] | null | [] | null | null | null | -11,279.271643 | null | 2.837274 | 1.567039 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:51 | 12637122703108232320551807078822334394385646544696356950249003450431688531561950898278212406411585676789672528317792972262875430134473964341983867691466837 | PO_1263712270310823232055180 | null | null | null | [
"uracil_10k_test_7184"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 11774662938791206768924351744649052109685338125044762020088113446481073018011010240083578026100667107161912963705613936487677882708086125095958914950236604 | CO_1177466293879120676892435 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
3.97202,
2.53521,
1.40118
],
[
3.44864,
1.81231,
0.988846
],
[
4.56971,
2.29313,
2.21524
],
[
5.18862,
11.452611769470215,
10.545407769470215
],
[
6.219857769470215,
11.219847769470215,
10.536147769470215
],
[
5.09326,
0.0568756,
10.533317769470216
],
[
2.02357,
5.86441,
6.827557769470215
],
[
3.06181,
5.80969,
6.854867769470215
],
[
1.70504,
5.721067769470215,
7.813507769470215
],
[
5.53456,
4.58831,
9.886377769470215
],
[
6.329047769470215,
4.79037,
10.495157769470215
],
[
4.71394,
4.77666,
10.440947769470215
],
[
5.60528,
10.271487769470214,
3.35383
],
[
5.91821,
9.627557769470215,
4.13937
],
[
5.12543,
11.100057769470215,
3.7373
],
[
12.417980969470214,
12.282064769470216,
11.300177769470215
],
[
0.0645376,
11.855595769470215,
10.331307769470214
],
[
11.489183769470214,
0.102886,
11.583084769470215
],
[
11.016217769470215,
2.44351,
6.773517769470215
],
[
10.553147769470215,
2.80727,
7.6165677694702145
],
[
10.947097769470215,
1.42864,
6.671847769470215
],
[
9.050277769470215,
3.45702,
2.25924
],
[
9.518997769470214,
4.33787,
2.18927
],
[
8.420817769470215,
3.50348,
1.48785
],
[
1.98584,
4.32532,
1.28632
],
[
2.67171,
3.5567,
1.15715
],
[
1.08196,
3.90998,
1.66955
],
[
7.955197769470215,
3.84795,
7.342247769470215
],
[
6.941957769470215,
4.11152,
7.511167769470215
],
[
8.390877769470215,
3.33645,
8.019607769470216
],
[
3.41699,
2.61014,
7.070757769470215
],
[
2.57007,
2.54034,
6.484747769470215
],
[
3.1603,
2.45183,
8.049057769470215
],
[
9.555527769470215,
7.166907769470215,
3.61854
],
[
9.172907769470214,
6.340447769470215,
4.06814
],
[
10.537757769470215,
7.133757769470215,
3.66392
],
[
3.87963,
0.138983,
4.10233
],
[
3.01881,
0.24579,
4.64325
],
[
4.33177,
1.05828,
3.95905
],
[
9.834587769470215,
3.30411,
9.421327769470215
],
[
10.810187769470215,
3.48776,
9.559657769470215
],
[
9.635227769470214,
2.42821,
9.913367769470215
],
[
2.78637,
10.276777769470215,
0.640339
],
[
3.37122,
10.304907769470216,
12.236594769470216
],
[
3.18516,
9.656877769470215,
1.37537
],
[
9.149847769470215,
8.895497769470214,
6.3319877694702145
],
[
8.410917769470215,
8.683087769470214,
5.67725
],
[
9.963307769470216,
9.300867769470216,
5.8379
],
[
10.388237769470216,
0.0301355,
6.10202
],
[
9.486107769470214,
0.0133381,
5.55584
],
[
11.023107769470215,
11.652704769470215,
5.92937
],
[
4.62938,
4.8942,
7.196707769470215
],
[
4.96593,
5.06584,
8.149917769470214
],
[
4.19718,
4.01505,
7.082767769470215
],
[
4.80124,
9.047237769470215,
6.938207769470215
],
[
4.87527,
8.234857769470214,
6.31834
],
[
5.31441,
8.823087769470215,
7.792457769470214
],
[
8.863077769470214,
5.46617,
10.291747769470215
],
[
8.812347769470215,
5.98168,
9.397127769470215
],
[
9.243357769470215,
4.54301,
10.162227769470215
],
[
2.61919,
1.80788,
9.555077769470214
],
[
2.36813,
1.48782,
10.496627769470216
],
[
2.08483,
1.32602,
8.874367769470215
],
[
11.492134769470216,
9.934527769470215,
5.30904
],
[
11.995415769470215,
9.132607769470216,
5.74622
],
[
12.109394769470216,
10.264997769470215,
4.57177
],
[
9.550927769470215,
8.147137769470215,
11.037667769470215
],
[
10.428797769470215,
8.405677769470214,
10.553547769470216
],
[
9.296997769470215,
7.154887769470215,
10.928717769470214
],
[
5.67522,
0.469384,
6.901747769470215
],
[
5.11094,
12.100268769470215,
6.654757769470215
],
[
5.12489,
1.29429,
7.133087769470215
],
[
0.250992,
11.097237769470215,
3.26827
],
[
12.220037769470215,
11.611998769470215,
2.55514
],
[
0.809071,
10.346067769470215,
2.90036
],
[
6.453337769470215,
8.105157769470214,
8.961557769470215
],
[
6.726917769470215,
8.781987769470215,
9.625517769470214
],
[
7.234547769470215,
7.510427769470215,
8.559797769470215
],
[
0.0814839,
3.54508,
9.716477769470215
],
[
0.823416,
2.8577,
9.885387769470215
],
[
0.383465,
4.4483,
9.379417769470216
],
[
8.467537769470216,
4.96922,
4.65252
],
[
8.375887769470214,
4.22235,
3.90387
],
[
8.387167769470214,
4.51615,
5.5625
],
[
7.500227769470214,
12.044688769470214,
2.4565
],
[
6.8108477694702145,
11.361757769470215,
2.72885
],
[
8.430427769470214,
11.621706769470215,
2.53486
],
[
0.0275894,
3.18321,
2.73106
],
[
0.239606,
3.35345,
3.69569
],
[
12.110706769470214,
2.27005,
2.59419
],
[
9.776197769470215,
5.43288,
0.443937
],
[
9.469157769470215,
5.20006,
11.999079769470216
],
[
10.609487769470215,
5.96693,
0.35557
],
[
7.990017769470215,
0.879854,
0.367097
],
[
7.808647769470215,
0.444434,
1.29543
],
[
7.493157769470215,
1.76564,
0.399396
],
[
9.610787769470214,
0.795706,
10.680927769470214
],
[
8.983187769470215,
0.559196,
9.912467769470215
],
[
9.149017769470214,
0.588163,
11.584783769470215
],
[
3.32502,
5.44593,
11.204567769470215
],
[
3.65309,
6.416637769470215,
11.253747769470214
],
[
2.62448,
5.26844,
11.949323769470215
],
[
8.948197769470216,
10.885347769470215,
8.295667769470214
],
[
9.227877769470215,
11.844391769470215,
8.247287769470216
],
[
8.620137769470215,
10.555387769470215,
7.428647769470214
],
[
11.393767769470214,
9.080567769470214,
8.997217769470215
],
[
12.321233769470215,
9.483067769470214,
8.917657769470214
],
[
10.620827769470214,
9.502917769470216,
8.494857769470215
],
[
1.10639,
10.469717769470215,
8.509427769470214
],
[
2.09522,
10.751517769470215,
8.548947769470214
],
[
0.539233,
11.185187769470215,
8.070877769470215
],
[
3.66099,
10.668487769470214,
8.631167769470215
],
[
4.21524,
10.186637769470215,
7.936537769470215
],
[
4.17285,
10.882327769470216,
9.493017769470214
],
[
12.394962769470215,
6.22783,
12.198982769470215
],
[
0.376134,
5.34945,
0.0548977
],
[
0.316518,
7.044157769470215,
0.172594
],
[
7.936037769470214,
10.428117769470216,
10.820607769470215
],
[
8.339777769470214,
10.845977769470215,
9.965817769470215
],
[
8.570157769470214,
9.641837769470214,
11.039817769470215
],
[
5.25793,
1.64029,
10.125817769470215
],
[
5.5742,
2.62179,
10.135807769470215
],
[
4.25393,
1.61555,
9.897527769470216
],
[
0.433775,
6.447347769470215,
9.039297769470215
],
[
0.812967,
6.50378,
9.982067769470214
],
[
12.371266469470214,
7.316527769470214,
8.884127769470215
],
[
5.40088,
5.9225,
4.90712
],
[
5.1215,
5.62028,
5.87393
],
[
4.60311,
5.88276,
4.22529
],
[
6.523087769470215,
9.028697769470215,
0.456616
],
[
6.002317769470215,
9.467487769470214,
1.21332
],
[
7.004197769470215,
9.726387769470215,
12.312866769470215
],
[
0.57226,
7.1598077694702145,
3.25852
],
[
0.239056,
7.3013477694702145,
4.18022
],
[
0.957538,
6.224567769470215,
3.25458
],
[
7.493127769470215,
0.845677,
8.791977769470215
],
[
6.847717769470215,
1.01051,
9.574957769470215
],
[
6.908127769470215,
0.714795,
8.017397769470215
],
[
10.377267769470215,
8.996277769470215,
1.08838
],
[
9.997777769470215,
8.763507769470214,
0.180318
],
[
11.424987769470215,
8.903327769470215,
1.15966
],
[
0.67901,
8.633587769470214,
0.804529
],
[
1.51566,
9.169387769470216,
0.478497
],
[
0.870785,
8.179567769470214,
1.71452
],
[
2.56181,
9.675097769470215,
5.25426
],
[
3.2626,
9.500397769470215,
5.95464
],
[
2.83969,
9.536447769470215,
4.30393
],
[
7.042507769470215,
6.33325,
0.715228
],
[
8.079547769470214,
6.26493,
0.797315
],
[
6.817977769470215,
7.3126777694702145,
0.521871
],
[
0.6554,
1.04477,
7.863297769470215
],
[
0.807773,
0.41703,
7.0811177694702145
],
[
0.0888214,
1.87999,
7.544177769470215
],
[
5.86276,
2.32301,
3.52847
],
[
6.1215,
2.91636,
4.29118
],
[
6.477957769470215,
1.51554,
3.56891
],
[
4.33929,
6.37993,
2.24305
],
[
5.19955,
6.24322,
1.69694
],
[
3.59046,
5.73187,
2.01526
],
[
2.33057,
0.753898,
0.11528
],
[
1.30178,
0.884188,
0.0966147
],
[
2.51521,
12.283511769470215,
0.434096
],
[
1.52587,
12.129506769470215,
5.50706
],
[
2.0177,
11.235987769470215,
5.61126
],
[
0.737643,
12.048442769470215,
4.82888
],
[
9.800897769470215,
10.660637769470215,
3.06417
],
[
10.025557769470215,
10.030277769470215,
2.31218
],
[
10.289197769470215,
10.355397769470216,
3.86011
],
[
3.50416,
8.768207769470216,
2.71579
],
[
4.33088,
9.318627769470215,
2.95673
],
[
3.74403,
7.780877769470215,
2.47775
],
[
8.549597769470214,
6.660477769470215,
7.974037769470215
],
[
8.586267769470215,
5.83039,
7.418267769470215
],
[
8.737517769470214,
7.551107769470215,
7.426337769470215
],
[
11.019397769470215,
0.783261,
2.24262
],
[
10.548937769470214,
12.388741469470215,
2.56579
],
[
10.419787769470215,
1.60907,
2.30823
],
[
12.303717769470214,
7.223567769470215,
6.00942
],
[
11.417857769470215,
6.900507769470215,
6.411297769470215
],
[
0.652151,
6.816707769470215,
6.49578
],
[
7.0087877694702145,
8.040817769470216,
4.56491
],
[
7.873497769470215,
7.894517769470215,
4.08606
],
[
6.434897769470215,
7.157257769470215,
4.73283
],
[
3.50551,
8.097587769470215,
10.376377769470215
],
[
4.52587,
8.258787769470214,
10.314267769470215
],
[
3.0216,
8.763657769470214,
9.755827769470216
],
[
6.839007769470215,
3.39216,
0.291173
],
[
6.921437769470215,
4.36304,
0.646715
],
[
5.83688,
3.18016,
0.432056
],
[
0.517122,
3.71555,
5.3842
],
[
12.206774769470215,
3.48574,
6.03128
],
[
1.05717,
4.55274,
5.62539
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8576703650319845924003336263796266169273457515422980567784862576603412368577335138737874602000279550930468561270697575372094167169960643084424782729452034 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[3.0149710414162385, 3.239376215280488, 2.3777477697814273], [-1.608983665589501, -3.172157436172298, -1.150468419619332], [-1.0208919833551022, -0.05334138172079381, -1.4197251406299598], [3.688745960628815, 1.8762586446446132, 0.23915462444038557], [-3.3717583124751735, 0.43085194956575135, 0.3063950856268636], [0.18458777165475887, -2.5927038939278035, 0.08734755330755767], [1.822053448924829, -0.940694312183767, 2.961238515003131], [-1.9222376598619633, 0.06732285308397208, -0.5167229533419021], [0.07784516567709661, 0.7216749665662352, -2.431623397911235], [1.5192068522305655, -0.20391951265626274, 0.2845148331433983], [0.17405938807971372, -0.1295083545384059, -0.7101661194110106], [-1.6209998733766628, 0.2752617894132483, 0.23945817353641635], [0.5020745412505876, -1.334531918621089, 3.687804958431119], [-0.7453778145505826, 2.1128144551814096, -3.1409352434377023], [0.22752045487265682, -0.6474485397553915, -0.5332533698286075], [1.8983310003417095, -1.7801550008412645, -3.7977417681821573], [-0.8566936044807316, 1.791095777545346, 4.1040011239989385], [-1.154076317446441, 0.1370636915386123, -0.33749455779834975], [0.3246258106929072, 1.5740495010520144, 1.2828938809705939], [0.13363575496129315, -0.5999777975518332, -0.76581534154477], [-0.7078634826968342, -0.1914831061918812, -0.2113278451656771], [-0.01990362749842588, -0.4515336167614607, 1.0981062005540205], [1.4629722139830323, 1.1176504259227458, 0.33518931923477874], [-1.426641723603804, -1.040141332459112, -1.3178670732489988], [-2.6259945569310665, -2.3665424717222336, 0.7265577705966734], [-0.5825150516987474, 1.2824168752482599, 0.36879090324069014], [3.2762184027073107, 1.5981686449394896, -1.0337277737015471], [-6.255539771002562, 4.74082978180891, -4.834799909108727], [3.9919698254852882, -1.3855975494047836, -0.04308189928067537], [2.1832161633822653, -3.0966474303268097, 4.630468003323429], [-1.7069909958665286, -0.5367008202763858, -0.587393519313528], [1.3074900305804031, 0.0986712355142035, 0.582541070192693], [0.2747123655494325, 0.017566559643928236, -0.0771001694671239], [-2.188745093345683, 0.6071242105555296, 0.20936388251435786], [-0.637257962960072, -0.6889914017550341, 0.10647765098098394], [2.692931469021514, 0.14268238530614227, -0.2763940275414431], [0.8609909923973961, 1.6525863250264954, 0.06370671606711384], [0.05813355466398849, -0.31609564745287616, -0.22498235078827364], [-0.6002856830635216, -1.521114875119902, 0.14901832222343642], [-1.104792953498013, -1.8854214909290856, -0.13343194342538675], [2.0234279192316564, 0.6187935050900847, 0.16424130938938064], [-0.2603176337740866, 0.10173708138411448, -0.07723373106937745], [1.4582628665788977, -0.7083838525757441, -0.25419114573305374], [-0.5959969679781723, -0.05499962706825344, 1.048549642419165], [-0.6920832661188906, 1.0520317841922038, -1.0062652533420755], [1.378889114382503, 0.49600355932997175, -0.24784740326757593], [-0.7759321992739106, -0.2394625099520739, -0.554241621611308], [-0.8334547529717456, -0.5352871487720138, 0.7359287648327097], [-1.0756348946164267, -2.617842095494811, -1.978797529283815], [3.267146621151648, -0.15608581246216477, 1.7159587034464097], [-2.23600335118202, 2.048709222515364, 0.1874016717749643], [1.987899665749081, 4.28988591757688, 0.570962840386947], [-0.22884826534700864, -0.5125513214793075, -0.10199943453139824], [-1.4834661143807684, -3.3705571253380233, -0.03979108016644898], [0.30563100918799746, -1.2275178530232622, -0.7102441748928471], [-0.09863047320702222, 0.8089279860124576, 0.2449957763311495], [0.2421077235031994, -0.016842941963147406, 0.10079564554485328], [-0.8847111860443737, 2.799099933566112, 0.42827264953262106], [-0.08135115773625226, -0.5988069653242858, 0.676511197492511], [0.5087309392849771, -1.4590737763068655, -0.7727102424403265], [1.4589697023310835, 1.0892252212872908, 2.72325602371499], [0.2254116559383743, 0.1279992818895671, -0.3882327891998966], [-1.9478875584765651, -1.4614544685028785, -1.9019519074157911], [1.2168199155960058, -2.144101694150869, 1.4116550710911981], [-1.3309413664566108, 1.3461188212581503, -0.527988961220302], [-0.008611861311019873, 0.6951014114165682, -0.676251012553056], [0.7888460451021919, 2.8172868608340143E-4, -0.4500592354378826], [-1.2246081181170243, -0.6403975278961619, 0.35800363565088733], [0.3988960353018926, 0.8158575782332749, -0.09351306908950882], [-0.08008795985519841, -0.1935468064033248, -0.19715643879669667], [0.040776964266200415, 0.518687349634787, 0.12493603786905065], [-0.28359161024989893, -0.22914270797015854, -0.20493683576953164], [0.3809202914765148, -0.3544690232483916, 1.8493468490736549], [-0.6468804693042481, 1.0138453079115302, -1.4208916364418496], [0.6368763583822047, -0.5754597034238603, -0.7182838895220056], [0.6744036994829258, -3.5084811617431, -3.411111284567738], [1.4787611033922912, 1.6074529108623743, 1.8147552613731175], [-2.2677632594581563, 2.098265780650219, 1.815266958420712], [-0.26869602246610225, -1.245448931767367, 0.2526707984035052], [-0.32269870757467745, 0.9266052977122805, -0.29102379304543], [0.5159467349391947, 0.570173612737267, -0.06452413041856818], [-0.31310482157384134, -3.591475821013576, -2.314371054945856], [0.5464230641806863, 3.043899270267973, 2.4301576894189725], [-0.015610749454045267, 0.2769594961431919, 0.08259570902997851], [1.0168027433900015, 0.21111405987375828, 0.8006497685221322], [-0.9493714799145899, -0.759132925016435, 0.2052377830161679], [-0.21268124049240866, 0.009538856886141336, 0.0626958975773313], [0.7480577194269686, 2.053644063533693, -1.5679915283783714], [0.24446109628056958, 0.25680990714866797, 1.8553874760846676], [-0.9740456850062358, -2.356529687968875, -0.35553274600919665], [-0.42291370706298037, 0.20685700062270929, 4.313341589868745], [-1.7417213488681087, -1.1530832782608544, -4.251174735001639], [2.093092436770723, 1.1782605075687798, 0.013371684593408996], [-0.419817939925032, 0.013986935246906834, 1.3847692940141851], [0.43724946358538314, -0.1811286128847051, -1.5390763087736097], [0.12259133792299566, 0.5597792244060411, -0.8064952568285536], [-0.43449150322716057, -0.502122241822821, 0.5043338138081882], [-0.034278498490060066, 0.2194633945808681, 0.18206961508240058], [0.3150180481619668, 0.5697182890932208, -0.8665329316077869], [-1.085795116502143, 0.1678574464062389, 1.910286498309665], [-0.4377004508137718, -0.43210777554018726, -0.46573537804004417], [1.3712570228251575, 0.0755048021466992, -1.3730045983351633], [0.8345431933017989, -0.35204930331146045, 3.026267404204242], [0.273019862518278, 1.4369103558809602, -0.27783415118132637], [-0.8863850424882006, -1.2012825382948866, -2.5736670291910153], [-1.0755048021466993, -2.309097973506235, 1.2054931978983994], [0.49365322204356193, 1.1768338268174352, -0.6868405395888731], [0.23199997224693977, 0.7795877976732527, -0.37473786367349915], [-0.21500252379391271, 0.358827554625828, 0.06311956538707714], [-0.13710879026145117, -0.45460813546268686, 0.006231429299946401], [0.06571751200753495, 0.15435384804852623, -0.04910730547273001], [-1.1388338164100376, 0.8020330851169011, 0.5638944828650871], [0.6093010912156361, -0.5884732868122661, -0.5850778733523789], [0.4925127447256176, 0.1712671700377962, -0.11035223837103413], [-1.3920457994876092, -3.1801321045665922, -1.8242606844945386], [0.07644276885343436, 0.6122498538627923, 0.2313534126723942], [1.2921174370742725, 2.541755346366864, 1.481952705316272], [1.5964427515077717, -0.7645534445884135, -1.2727856960727684], [-0.8742040509060507, -0.2264740777744821, 0.8468022403657853], [-0.9922976585090015, 0.6070114637484324, 0.24214068026219704], [-0.5171869498172634, 1.4095779279912162, -0.17702419546480305], [-0.2467927869796518, -1.0515591148855272, 0.06985185069547434], [0.6346170858246042, 0.07912917835330686, 0.18882401611065144], [0.2047490689715583, 0.3118650403373384, 0.6331166860070805], [0.03493121577483942, -0.39279122933914756, -0.013521984760100813], [-0.28466747497454525, -0.04341922905467874, -0.37568320228685215], [-2.9957867385470927, -0.36900902494826654, 0.43741424738037127], [0.6119896689233374, 0.35885877681856265, -2.3652502198562737], [2.5051429889698933, 0.12310823866937953, 1.809716346379006], [0.11783385630506163, 0.7577669540842964, -0.5049148935063043], [0.3169438503554993, -0.052295004622619094, -0.10304624527113873], [-0.43407954373969015, -0.6992426883695597, 0.5777103031501458], [0.7353520215502513, -0.7104740049226991, -1.8024571865682129], [-0.8962243696152559, 0.9804809258420885, 2.4735565373200603], [0.2358190535165729, -0.19748036904631813, -0.6931109966297377], [1.454091234716303, 0.68942937973645, 4.029852752669931], [0.800849243642381, 0.09583175054161831, -0.3047953818907813], [-1.8352578346021686, -0.6907172951867521, -3.5636013411666343], [3.2817429962550717, 0.3764203929486412, 1.4700015437639742], [3.2692411099142604E-4, -0.4420672213809576, -0.788919764168371], [-3.039267978345675, 0.029330865045541037, -0.9182316790774883], [1.97946967371074, 0.20753825152251554, 0.8495341822300624], [-1.8845281893036236, -0.7768385101463454, 0.7372166802830118], [-0.3624540990402645, 0.47230504776128207, -1.0020892850638232], [-1.9451339345340002, 0.91989686269, 1.204686624586089], [1.1273336420861282, -0.45877976732528153, 0.43203926017279753], [0.8894031877858782, -0.6724566488526711, -1.543590517473153], [2.189048642441714, 0.009877400856528822, 0.15861481007366704], [-2.086171517381221, -0.20115461403298798, -0.09930391855864482], [-0.21430392723147612, 1.1410367155640897E-4, 0.09196453505818603], [-1.762046129055199, 2.7923091066463375, -1.037708603275208], [0.3514842683512774, -0.1415679264821435, -0.5237436102915285], [1.7197964313033702, -2.8812533281990174, 1.223966328599702], [-0.0846307888980821, -1.2636618775292143, -0.23555756765242067], [-0.04166510555702994, 1.292039381592436, 0.783087285108922], [-0.06997153576762363, -0.23392967721456412, -0.6472403918038275], [0.5066147684440767, -0.16999876845795323, -0.2757457334006345], [-0.661940840883033, -0.09964259262150203, 0.3713281400419418], [0.12350892347614018, -0.3781827122718829, -0.3592325758482463], [-2.4794887539396337, 3.046726613276717, -0.7445322134973539], [1.7390327711604074, -0.279400898158411, -0.28308555054265905], [0.7889327734153436, -2.959811834251786, 0.869689842206507], [-1.7829519889404055, 0.24499360812332072, -0.6685321926825588], [-0.2694310449200625, -0.0634794878866565, -0.3129755963872454], [1.9461183008882714, 0.025592311014669227, 1.0995935911245713], [-1.6090790667339678, 2.247585917403424, -1.0342091158395388], [-0.06365858185331466, -1.1621810783104631, -1.6677420977497472], [1.4262080820380458, -0.844529958561212, 2.7103118229771055], [-0.20271138725406015, -0.9360673566771262, -0.3491898708268504], [0.29661473375275144, -0.11489853654644389, -0.07246844390325977], [-0.02110594210364727, 1.4584796873617767, 0.5642977695212423], [0.44774358947673343, 4.8507579187286325, -0.9194675575398993], [0.03489192784898172, -1.3618816921734636, -1.1244369164268628], [-0.38106035770225477, -3.1934275549727413, 1.589010135070675], [0.10658953050494957, 0.7035877768584577, 0.14585013694400645], [-0.42494965421421543, -0.2604715765299308, 0.03945153882046025], [-3.355388343367799E-4, -0.37736356335416543, -0.20066459906368114], [-1.909675063701946, 0.3438695224565621, -0.2340315829825173], [0.8477432425634807, 0.28916347072832704, -0.3007473378744278], [0.8315814214076699, -0.34067878781571276, 0.21925958304496168], [-3.820295466017245, -1.7759833689786702, 2.1621151647924677], [1.5227193489132074, -0.9478667436814088, -1.2696938317089121], [2.3945904081954787, 2.7785930239214034, -1.0453753861578143], [1.4662635534671378, 1.6614282765523067, -1.0475999673901544], [-1.6951872724465884, -0.5379540444014272, 0.1872217105251746], [0.38081925299169317, -1.0008794250953577, 0.8895202710086328], [-2.4503610499676505, 2.22052234728445, 1.5990315916553486], [0.6551196590536553, -1.3630958885575868, -0.9896394357109033], [1.540693791813888, -0.563989884009554, -0.4942820023139114], [1.0892685854438668, 0.5564488571810177, -0.4580902772357258], [-0.2507779529689704, -0.007064931753490381, 0.0768963579312175], [-0.5998823964073664, -0.4717066224005356, 0.30821421199521953]] | null | [] | null | null | null | -24.560827 | null | 9.218597 | 1.995058 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:10:07 | 4676104392556040790717826913010600744628200911204897422941038648780232493688705908044678115401715716213708514720017747426505119783694104623285276687492302 | PO_4676104392556040790717826 | null | null | null | [
"water_1k_test_6495",
"water_90k_test_6495",
"water_10k_test_6495"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:57 | 3502484132923998972521874166222578205829639370662904934057091095495195736972520194245349902721136785039556413085773072690414431456464329026592603501708446 | CO_3502484132923998972521874 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H6O3 | C7H6O3 | A7B6C3 | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4375,
0.375,
0.1875
]
| 3 | 16 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.56442856,
4.73717233,
4.964082889999999
],
[
5.07745612,
4.666224809999999,
4.888905479999999
],
[
4.283593819999999,
5.9026815,
4.868186499999999
],
[
4.90625034,
7.11730432,
4.728233019999999
],
[
2.9312085599999995,
5.7834904,
5.05174848
],
[
2.3440646099999998,
4.501775629999999,
5.15170063
],
[
3.10060397,
3.4358695299999997,
4.71039128
],
[
4.464456599999999,
3.4104477099999997,
4.528942809999999
],
[
7.21219861,
5.825159869999999,
5.0710396399999995
],
[
7.15866342,
3.4972902599999998,
5.17425582
],
[
5.894256889999999,
6.855407169999999,
4.6959605
],
[
2.2373482499999997,
6.59713582,
4.761711559999999
],
[
1.2616207899999994,
4.42675896,
5.254026639999999
],
[
2.5355666599999998,
2.4579318299999997,
4.81810157
],
[
5.11248775,
2.5621289399999996,
4.4502903499999995
],
[
8.15503118,
3.5849230499999996,
5.21104074
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10686258203707653230748591357202504875127198329337773766552506269417137899452933638534515264539771930408275124399680538125575811758144395045355304203300120 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.5514333522159345, 1.1573986572437098, 1.3634045987991403], [0.7240829085280722, -0.19568719589670783, -1.7833056515353312], [2.3142769816550532, -0.40423175718106086, 0.32376232763701523], [0.20713500230479087, -1.2700833547196289, 0.09666654834648414], [-2.072135536693513, 0.16182343033347563, -0.7355481934951549], [0.6007223775394669, 1.5940493780699214, -1.3659313710481642], [-1.9214009401114447, -3.735299081482735, 1.1944152502261913], [0.43256703804380553, 2.939109420731523, 1.9277420522091138], [-0.9908278758558559, -1.905232915905498, -0.709798904534636], [0.42612115476683143, 0.8126066458502174, -0.50032481361867], [-0.5245334052893063, 0.5085640735828703, 0.18796101793554418], [0.5321260843648474, 0.12862021956785327, 0.9002791457832622], [0.052684443133444545, -0.1372238109676383, 0.18482165850118534], [0.7471659492141692, 0.701337144305615, -0.7181684341545883], [-0.010201930399344345, -0.6920173781641662, -0.3325311575161477], [-1.0692156034169502, 0.3362665246322431, -0.03344407353524724]] | null | [] | null | null | null | -13,487.578964 | null | 4.367021 | 1.766025 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:50 | 10222651552276299549851642239418407269767469366482822583544628740910368275838678318955402774499980083638521484592850411744790005314528944331551557313107540 | PO_1022265155227629954985164 | null | null | null | [
"salicylic_acid_10k_train_1358"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:36 | 126021578471355936206995645307080586582151511129448500485890764291531005194168693366079597156290463806061695834183691154707103083769371523773610557210153 | CO_1260215784713559362069956 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
0.596325,
2.45504,
1.34692
],
[
0.875268,
2.49834,
0.353443
],
[
1.20802,
1.93766,
1.92908
],
[
6.364377769470215,
10.091657769470215,
8.860327769470215
],
[
7.301827769470215,
9.963987769470215,
9.255227769470215
],
[
6.261507769470215,
9.600597769470214,
7.990837769470215
],
[
5.35702,
8.603607769470216,
2.39409
],
[
5.27142,
7.858037769470215,
1.71256
],
[
5.32623,
9.534807769470214,
1.90151
],
[
6.01076,
3.0665,
2.00799
],
[
5.48439,
2.81126,
2.83639
],
[
5.30488,
3.49614,
1.43838
],
[
6.408737769470215,
8.802117769470215,
6.5642277694702145
],
[
5.58771,
8.602967769470215,
5.979807769470215
],
[
7.049427769470215,
9.401807769470215,
6.05277
],
[
9.889207769470215,
12.146473769470214,
12.049176769470215
],
[
9.354787769470216,
11.442467769470214,
0.0867589
],
[
9.532077769470215,
12.237738769470214,
11.078347769470215
],
[
6.775857769470215,
2.58477,
7.590697769470215
],
[
5.78636,
2.65657,
7.442197769470215
],
[
7.153547769470215,
1.61074,
7.497287769470215
],
[
10.411307769470215,
1.68647,
1.61086
],
[
10.228367769470214,
0.949857,
0.921775
],
[
11.285207769470215,
2.15914,
1.38406
],
[
10.497657769470216,
8.042387769470215,
11.771679769470214
],
[
9.953857769470215,
7.302577769470215,
12.110944769470215
],
[
11.451814769470214,
7.759207769470215,
11.546164769470215
],
[
0.334436,
5.99899,
8.377567769470215
],
[
0.856331,
5.87937,
7.511177769470215
],
[
11.820126769470214,
5.964077769470215,
8.083887769470214
],
[
1.84814,
5.24274,
5.9184
],
[
1.90125,
6.07521,
5.28693
],
[
1.10142,
4.66677,
5.58006
],
[
12.024281769470214,
7.6220577694702145,
2.20924
],
[
11.112457769470215,
7.898447769470215,
1.89665
],
[
12.160304769470216,
6.607327769470215,
1.97115
],
[
3.83124,
3.8004,
4.12787
],
[
3.03433,
4.12941,
4.68371
],
[
4.52918,
4.5753,
4.02902
],
[
8.654757769470216,
3.24827,
9.324647769470214
],
[
9.361837769470215,
2.50493,
9.394357769470215
],
[
7.984997769470215,
2.98555,
8.573097769470214
],
[
4.83531,
7.017847769470215,
9.361627769470214
],
[
5.66161,
6.883137769470215,
9.911857769470215
],
[
4.57568,
8.006387769470216,
9.359147769470216
],
[
7.752327769470215,
5.09926,
5.61415
],
[
7.489417769470215,
4.1243,
5.79867
],
[
7.957247769470215,
5.69906,
6.420607769470215
],
[
10.366067769470215,
0.749685,
9.470107769470214
],
[
10.058687769470215,
0.877445,
8.513137769470216
],
[
10.754407769470214,
12.226306769470215,
9.547067769470214
],
[
0.474653,
7.850047769470215,
10.446017769470215
],
[
1.39121,
8.187707769470215,
10.339517769470215
],
[
0.315295,
7.170727769470215,
9.699197769470215
],
[
6.069427769470215,
1.75569,
10.670577769470215
],
[
6.886347769470214,
2.11476,
10.140697769470215
],
[
5.67012,
2.5954,
11.112317769470215
],
[
7.479527769470215,
5.56146,
10.176497769470215
],
[
7.825937769470215,
5.7424,
11.085927769470215
],
[
7.834997769470215,
4.73457,
9.758767769470214
],
[
0.219647,
9.983637769470215,
4.95765
],
[
0.4943,
10.438397769470214,
4.08695
],
[
0.460982,
10.616497769470215,
5.71095
],
[
3.96645,
11.463990769470215,
3.90712
],
[
3.79211,
10.630977769470215,
4.51067
],
[
4.8211,
11.960574769470215,
4.13427
],
[
8.878577769470215,
9.753517769470214,
9.893037769470215
],
[
9.706907769470215,
9.805047769470214,
9.264927769470216
],
[
9.024777769470216,
8.919597769470215,
10.453207769470215
],
[
7.951337769470215,
0.0717136,
7.5158277694702145
],
[
7.0855777694702144,
12.034680769470215,
7.688157769470215
],
[
8.784047769470215,
11.891002769470214,
7.487177769470215
],
[
6.401387769470215,
0.038175,
4.08004
],
[
6.951907769470215,
0.912694,
4.23854
],
[
6.831367769470215,
11.806455769470215,
4.73279
],
[
3.55232,
4.87595,
8.193537769470215
],
[
3.98318,
5.56634,
8.822587769470214
],
[
2.81004,
5.3481,
7.644207769470214
],
[
0.109345,
2.52844,
8.955817769470215
],
[
11.878785769470214,
1.83651,
9.225477769470215
],
[
0.101305,
2.66551,
7.951897769470214
],
[
1.45184,
7.807457769470215,
4.36066
],
[
1.06321,
7.723257769470215,
3.41747
],
[
0.932846,
8.553847769470215,
4.81628
],
[
7.844347769470215,
11.329207769470216,
1.38363
],
[
7.488637769470214,
12.059475769470215,
2.03891
],
[
7.425307769470215,
11.447133769470215,
0.472311
],
[
11.961187769470214,
5.23845,
1.08071
],
[
0.10139,
4.43344,
1.27988
],
[
11.602785769470215,
5.12217,
0.136955
],
[
11.086837769470215,
4.68048,
10.927827769470214
],
[
11.869385769470215,
5.02618,
10.352777769470215
],
[
10.551667769470214,
3.98286,
10.490217769470215
],
[
6.366347769470215,
11.432107769470214,
11.371987769470215
],
[
6.101867769470215,
12.386878469470215,
11.312997769470215
],
[
6.25525,
10.960677769470214,
10.486517769470215
],
[
1.68548,
2.74376,
11.223327769470215
],
[
2.30837,
1.90496,
11.127137769470215
],
[
1.22325,
2.8822,
10.358647769470215
],
[
7.871727769470215,
6.859597769470215,
7.660867769470215
],
[
7.524947769470215,
6.591847769470215,
8.576647769470215
],
[
7.1812977694702145,
7.415417769470215,
7.087557769470215
],
[
5.56754,
5.87013,
3.79287
],
[
5.71785,
6.806567769470215,
3.4509
],
[
6.309127769470215,
5.60868,
4.36876
],
[
11.209457769470214,
0.597638,
6.897847769470215
],
[
12.219743769470215,
0.633518,
6.700777769470215
],
[
10.629017769470215,
0.880779,
6.09864
],
[
11.791868769470215,
10.102647769470215,
9.211287769470214
],
[
0.130214,
10.343257769470215,
8.596917769470215
],
[
11.997900769470215,
9.340267769470215,
9.887447769470215
],
[
2.87879,
9.805557769470216,
9.021037769470215
],
[
2.74128,
9.705827769470215,
10.035147769470214
],
[
3.84685,
9.672377769470215,
8.773497769470215
],
[
2.88207,
8.946027769470215,
11.510330769470215
],
[
3.57585,
8.262737769470215,
11.884301769470214
],
[
2.09103,
8.985907769470215,
12.161109769470215
],
[
10.356327769470216,
6.505217769470215,
6.9864077694702145
],
[
10.376157769470215,
7.102267769470215,
6.184537769470215
],
[
9.600467769470214,
6.786217769470215,
7.603747769470215
],
[
8.513587769470215,
6.441617769470215,
0.592662
],
[
8.782897769470214,
7.227707769470215,
1.12429
],
[
8.698837769470215,
5.56044,
1.09603
],
[
3.8777,
10.966197769470215,
1.25273
],
[
3.1218,
10.285057769470214,
1.09076
],
[
4.0215,
10.965087769470214,
2.25939
],
[
2.50998,
1.60458,
3.31007
],
[
3.17165,
0.89196,
3.61288
],
[
2.91985,
2.51462,
3.19643
],
[
9.143887769470215,
8.866487769470215,
1.86072
],
[
9.749817769470216,
9.285067769470215,
1.16631
],
[
8.219807769470215,
9.355077769470215,
1.96565
],
[
1.20363,
9.520217769470214,
1.2275
],
[
0.624928,
8.794627769470214,
1.67133
],
[
0.708371,
10.385547769470215,
0.990964
],
[
3.9921,
0.929246,
9.058647769470214
],
[
4.04582,
1.1786,
8.031327769470215
],
[
4.76404,
1.19627,
9.643667769470214
],
[
10.451937769470215,
8.225067769470215,
4.88356
],
[
11.146227769470215,
8.894537769470215,
4.63874
],
[
10.429897769470214,
7.500097769470215,
4.14406
],
[
0.437538,
12.050690769470215,
0.177958
],
[
1.31297,
12.137128769470214,
12.070599769470215
],
[
12.053204769470215,
12.254990769470215,
12.058398769470214
],
[
0.584861,
12.068856769470214,
3.04521
],
[
1.38567,
0.224238,
3.15244
],
[
0.215527,
12.125221769470215,
2.09142
],
[
8.808557769470214,
3.98697,
2.20209
],
[
9.405847769470215,
3.21101,
1.92904
],
[
7.829207769470215,
3.66344,
2.15243
],
[
8.102017769470216,
2.32638,
4.83509
],
[
8.236327769470215,
3.05538,
4.22509
],
[
8.851177769470215,
1.60127,
4.86319
],
[
7.794687769470215,
10.322007769470215,
4.84747
],
[
8.548737769470215,
10.563057769470214,
5.46596
],
[
8.180667769470215,
10.053037769470215,
3.95241
],
[
4.92975,
6.794517769470215,
0.15555
],
[
4.13442,
6.119847769470215,
0.11103
],
[
5.79978,
6.303367769470215,
12.347178869470214
],
[
2.95393,
0.189422,
11.440007769470215
],
[
3.34762,
0.323749,
10.516547769470215
],
[
3.5397,
12.173516769470215,
12.139935769470215
],
[
10.098537769470216,
0.760448,
4.23303
],
[
10.118537769470215,
1.28311,
3.35779
],
[
10.676777769470215,
12.343830769470214,
4.13429
],
[
9.807627769470216,
10.464937769470215,
6.941207769470215
],
[
9.693327769470216,
9.505447769470216,
6.542677769470215
],
[
10.604837769470215,
10.514957769470215,
7.596077769470215
],
[
4.01914,
8.776907769470215,
4.90335
],
[
3.19673,
8.192947769470216,
4.79432
],
[
4.48782,
8.697897769470215,
4.02843
],
[
0.0500414,
4.09325,
4.02826
],
[
11.606523769470215,
4.56901,
4.11968
],
[
12.355195369470215,
3.41717,
3.22084
],
[
1.27397,
11.420377769470214,
7.543747769470214
],
[
2.01649,
10.864817769470214,
8.018407769470215
],
[
1.58536,
12.332878769470215,
7.321917769470215
],
[
2.39889,
5.32853,
12.385998669470215
],
[
2.26078,
4.38013,
12.010952769470215
],
[
1.48208,
5.76489,
0.163582
],
[
10.311737769470215,
5.49281,
3.85482
],
[
9.608807769470214,
5.08975,
3.17745
],
[
9.888397769470215,
5.66196,
4.80201
],
[
1.50031,
1.41552,
6.09763
],
[
1.47577,
1.66614,
5.09505
],
[
2.16115,
1.99406,
6.559637769470215
],
[
4.04528,
2.59748,
6.9553677694702145
],
[
4.23747,
3.01998,
6.04773
],
[
3.81985,
3.41117,
7.570597769470215
],
[
5.10203,
4.21936,
11.116117769470215
],
[
5.77665,
4.76089,
10.597237769470215
],
[
4.27164,
4.17309,
10.539647769470214
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 462625084928825670177681856336504948397284946696943402287422772393740491000394048948899977126630321813294967085980379108687208764331499234877864298436833 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-2.2401229460567236, 2.2339522265759837, -2.2009347577591485], [0.27816458605443417, -0.3792199828971767, 0.9811747523473018], [2.003809974796752, -1.4385972215717597, 1.1814781279867062], [0.06945376773810824, 1.1187562119154295, 1.928941758468586], [-0.03710584149880401, -0.03495506606095613, -0.09384307032105088], [0.03924755382792756, -0.9651603693238487, -1.52520845150066], [-0.0404501286180884, 3.1765675708960592, -1.2134418477987488], [-0.1381113695614843, -0.4364125353634697, -0.5116927111791061], [0.08969832423553328, -2.8841413810269674, 1.5968373653326118], [-0.5702603410504186, -0.08023886712008228, 0.9429665939883403], [0.7773935713505159, -0.40441715971712694, 0.5109815390112625], [0.05801213502557618, 0.6166773342491844, -1.415367042894089], [-1.1556504363301434, -0.6675391534969723, -0.4086152437152327], [0.25960689524780883, 0.20599145205745578, 0.4416379162308569], [0.2745341388659059, 0.33959251569348825, -0.5638814736181144], [-0.1573399038703377, 0.6477781073453678, -2.2679367160844595], [-0.5320565191071147, -0.5501740637244954, 0.7614745894715297], [0.8843555999604519, 0.13492887411038434, 1.8232546360619795], [2.5314867140897084, -2.040881992253427, 0.412755219743527], [-1.4551059559801776, -0.28215018568531847, -0.37062477342228184], [-0.9947217148615903, 2.162466414460732, -0.10019635290097534], [-0.3635425393703178, -0.08802967149049544, -0.21946599643026263], [-0.10513986675061968, 0.19330006435240837, 0.1774704126359683], [0.34073212572830097, -0.1091315373634246, 0.07500091064728809], [1.8189745938079454, 2.8396497563801684, -1.0751275339844895], [-1.9425841221273412, -2.855616438831388, 1.0974167104644648], [-0.04582290425367685, 0.09654465727572492, -0.17902371672451445], [1.064511988454727, -0.0808975686584691, -0.4853923502158668], [0.5795402705576457, 0.02346798771233259, 0.4579254934407377], [-1.8617359886073688, 0.17578441422830013, -0.04193448369767897], [0.9577667806276702, 3.0407727145788557, -1.311700690183916], [-0.0021783810599240606, -1.6639173791397592, 1.6655261893487223], [-1.2254190278449921, -1.1195888037216855, -0.592185258615157], [1.4431114302713035, -2.5161748304027833, -0.20340174462674734], [-1.15101047157653, 0.4949021097529457, -0.1924995620220186], [-0.4464773561047192, 2.2420743331026363, 0.5239647674900653], [1.031993207438514, 2.0833701928664228, 0.596799204874825], [0.4887270538565479, -0.1621828128767261, -0.47390518513893004], [-1.4104365382914175, -1.4781149774593114, -0.08149816222704431], [-0.09743665797648969, -1.7281093401189567, -1.0182120784787159], [-0.5823589407350745, 0.8085246993563024, 0.24361029152855182], [0.7175987358481075, 0.8112132770640038, 0.8995850917498825], [-1.0096953581272234, 0.9372425253203309, -0.4561085352802105], [1.0386062413163277, -0.2921673058543346, 0.6338191853436088], [0.034064236192418905, -0.8178479930201054, -0.027462520359471512], [-0.29140973403895487, -0.14941076784044766, -1.0450371457365228], [0.46344141415718293, 0.7891322485355925, 0.6851927016389917], [-0.2171937146256893, -0.7696790878956762, 0.21659789111433742], [0.7551954595993499, -2.517978779316338, 0.48220074829188586], [0.07036614959246365, 0.12805999170877325, -0.5922546412656783], [-0.6726301054789745, 2.3757920463198574, 0.061765736418779804], [-2.803592460187368, -1.4153236787375134, -0.20598841656649547], [3.0162849753604863, 1.28819298090416, 0.12118633924993887], [-0.14385451845838687, -0.13054692608839696, 0.022813882774542812], [1.6822387352930463, 2.061748824397715, -0.9271993866573693], [-1.3576146591664022, -1.3778787295342863, 0.8884405035098948], [-0.23237680676758374, -0.8733194221119037, 0.026667178363714263], [-2.9254804314907035, 2.47039962672134, -1.3477363042984287], [1.3620421395527942, 0.19669894694482173, 2.354417853543632], [1.5559666477598944, -2.4261768598453113, -0.7893100415775532], [-0.11754721923009542, 0.6848501248020425, -0.3637949187615891], [-0.1522172960540352, 0.04781375268207309, -0.18404832154695558], [-0.005616438831388017, 0.008102072286314446, 0.7607634173036861], [-1.7736330316922602, -1.9550209622332886, 1.1012327562431377], [0.6447122614754568, 1.7347787474003187, -1.1779569584727492], [0.9938500953144161, 0.08152461436255556, 0.0897906898890398], [2.337375740009332, -0.56600631729033, -1.7807317441237231], [-1.8644896125499337, 0.4754576219443447, 1.3041509905240645], [-0.3157396277273886, 0.11791885005195026, 0.5988590023121768], [2.176945706341401, 0.09094244188769376, -0.21873747859978873], [-0.6164258221410445, -0.9666043957378239, 0.33395994539585405], [-1.7168780235658174, 0.7446883244610268, -0.11654680813789108], [2.7796988099140867, 2.1896774227120637, 2.1086905238910485], [-1.7370553656205499, -1.5814083984229323, -0.8270021664732625], [-0.851659025902278, -0.08241748234645185, -1.3082445669048226], [-1.0494342712133118, 1.4889256616936652, -0.05897091652746773], [-0.07034013109851815, -0.2956173581515074, -0.5984947433969399], [1.275907915346228, -1.1493019238074422, 0.6503973024025477], [0.947771342536942, 1.123261747783658, -0.3076760628121135], [-1.0290097534660971, -1.1169565994175326, 0.41294515474932914], [0.05213846001738035, -0.022064593513069088, -0.06340013148012273], [0.2526590900812298, -1.04999366883314, -0.971413480702083], [0.251587561772241, -0.3539425823875611, 0.45823337895242605], [-0.0764297596064616, 0.5654295740078714, 0.5411022821688323], [-0.5141991594291889, 1.7696218472089962, 2.4376510156752755], [0.7743277254806049, -1.887091010957255, -1.4668142782556506], [-0.7335177177270936, -0.10159007689332243, -0.9505639942204253], [0.5692846475274626, -0.3211293587481982, -0.4005794318601662], [0.14287145302881288, -0.2461514311038953, 0.5349098806098042], [-0.6168291087971997, 0.14129993599450488, -0.4467635595381197], [2.8378458074666137, 2.939599800871793, 1.2380249881615852], [-1.1332008124708377, -0.725014006622574, 0.3749369051521822], [-1.5747433275572276, -2.064498111924623, -1.6078648703498448], [0.9389770915833642, -1.7451731357315445, 1.0884013023123502], [-0.5968295597844281, 2.3467033700887923, -0.27908347253227594], [-0.1491128560847717, -0.41980059426240174, -0.7623765639283069], [3.1752406277048393, -2.4524598751459203, 2.127861817513222], [-1.6089663199268707, 2.0039530765134526, 0.6367809572377379], [-1.6344210798368815, 0.43689821391711897, -2.494774619132613], [-1.8108264687873474, 1.498457103309032, -1.7463916685313254], [-0.2910853701477677, -0.08742387422313112, 0.29354541875031437], [1.7866986520685568, -1.2460647027907437, 2.065035827466163], [-2.90943135714199, 0.4705010988477276, -1.8661461233311305], [-0.10288406332554513, 0.7059467869761826, -0.4119417081661645], [3.1801928143857987, -1.1882906369847688, 2.4583400547776026], [0.33265121515039553, 0.650882980956197, -0.8432767344361706], [-1.0670878193553313, -0.028895055271953973, -0.0240344970538392], [0.7900168773297392, -0.38584559238039734, 0.44075762385236755], [-0.5090431612123231, -0.9272297415669725, 0.7442113187386927], [0.0862560774865441, -0.056883366029907394, 0.3310857690980082], [0.1104740916510122, 1.2834706242530525, -1.3271079750153074], [-0.5736774365885938, 0.1198628651912446, 0.22136708105454692], [0.29770404136593626, -0.038499088485428774, -0.35501411069654976], [0.5219179792996862, 0.20779583461257595, -0.17708663985027223], [1.0923821318860112, -2.0868263161455163, 1.5988321165350998], [-1.2541304359138474, 1.572193515150569, -1.0284286737679809], [0.25167385644382695, 0.3617763172729843, -0.2191741556565073], [1.0450848463087563, -1.2391177649072962, 1.3644184953331495], [0.2562708906824304, 1.2390136909315141, -1.5481610995762454], [-0.6431424790074118, -0.19162273877605535, 0.0360922910671572], [-0.539359043074484, -3.66410644686243, -1.3675363781909515], [0.6031563902288414, 2.521127017083743, 1.8153276682399182], [-0.22582881912463376, 0.9454210052505321, -0.4486759188431137], [-1.3224550010147214, -1.6906860729940176, -0.029128874804210832], [0.7815261754721924, 1.0338708754182473, -0.4526697576637474], [0.2865924098849462, 0.9339078216796499, 0.38417173593657034], [-1.4211301393030165, -1.7009243503615705, -0.13083182859710013], [0.28616917571676614, 0.017362184373986362, -0.07922631406403671], [0.9999817870542381, 1.211277976385615, 0.24632532137176438], [-2.5263350522885, 0.4675002992126803, 0.9382225552589447], [-0.13742795045384926, 0.39682236133443655, -0.4008751754080133], [2.8121221897858333, -0.9916905603169399, -0.738981601455648], [0.2799546584378843, -0.17602291708946718, -0.16539869872838947], [-0.06908213691625341, 0.6587102112181339, -0.3377742566082638], [0.041500972224390434, -0.4372711456636711, 0.18745110691346076], [-1.771026845882053, -0.5192163923450122, -3.659900123674574], [0.2928468221878778, -0.232756676779188, 3.68599233668625], [1.580809973062186, 0.7278109947217148, 0.25583117813475154], [-1.5998034736423983, -2.615734597485226, -0.9719121685027051], [1.645565668076869, 1.6816403099322998, -0.08151680881437193], [-0.0772072789338662, 0.9477539968743115, 1.220640297790336], [0.8169546913946434, -0.07852121287811377, -0.8220066156357272], [-1.1645834525847638, 0.056384244587719616, 0.7871895343209953], [0.22768523866764495, -0.11380532615916727, 0.1989499803126729], [-1.553278070052193, -0.873536242894783, -0.5773286985722785], [1.029499768435404, 0.7498443226778927, 0.1682646358364859], [0.4107769469205378, -0.010567931685842297, 0.35256663769941005], [-1.6507476847876805, -0.5279499334793838, -0.12035895114247207], [0.4732590592059503, -0.17642360189622783, -0.13775838532695706], [0.7542197660763938, 0.6031954179697596, -8.668928541073661E-4], [-0.7684518822645803, -5.185225658397989, 3.681178915306333], [1.3146754713250177, 3.673646561309112, -3.3375179744429007], [-0.9072865659577494, 1.6553399489690606, -0.5800346219426101], [-0.3390235779592134, -0.2356998020859894, -0.15774362416805865], [0.9643494595958807, 0.4801799785954523, 0.9991145039227215], [-0.09947000327833022, -0.19459188257680227, -0.4923045967740537], [-0.4695384145717442, -2.167392582647746, -0.3849371133001337], [1.317125546171552, 1.5019652635760163, 0.11279407402781898], [-1.1283266812717145, 0.8366290092330961, 0.49019709876446843], [-1.4949532794577054, 0.3090593794068824, 1.2701014547807248], [0.8699456907303044, -0.3084756978593718, -0.7187739044913124], [0.3864795763495359, -0.1604846725052167, -0.4481685582111765], [1.5430571383472707, -2.179096568507562, -0.10010398724746884], [0.07563316005016366, -0.01362449762624607, -0.2793120016374306], [-1.1719466863713395, 1.8671998723359229, 0.3140553638859835], [0.2203350141280422, -2.5427093578115323, -0.023241193173441015], [0.6470105617739756, 2.285087240010199, 0.9564571830990801], [-0.8221887450933457, -0.02732908884968769, -1.0220367970887039], [-0.5902989178041085, -0.212712896326709, 1.1057729834366268], [-0.8488923927127402, 0.054111962783146256, 0.6272148242971104], [1.6231160442175634, 0.30769037298378354, -1.8759377498859522], [0.1853926104008062, -4.1071797166759465, -3.5884143115593226], [-0.8195045038013019, 1.266389482977834, 0.31340186604638576], [1.261775536718166, 2.601077512562596, 3.340111151006135], [0.3057979611908144, -3.580322559942273, 1.2324180027163307], [-1.2123924352096136, 0.8863330055003096, -0.642370597020362], [0.8288624887903655, 2.3744997944538975, -0.6747983133077657], [-2.1682728750262354, -0.0313701078726759, 0.1089121147311509], [0.22515277192361666, 0.7882779746510487, 0.26643024528501524], [2.048926043298243, -0.7988501560242354, -0.4149615880301051], [-3.6765562962153497, -0.1644815468168107, 1.171400297998484], [2.0964488224896924, 0.9516394253035056, 1.990913474631101], [1.0218156398901672, -0.7150489234414489, -2.8111161413532737], [-1.6144041851614794, -0.49155439686529184, -2.4870774813404033], [-0.030394891355442117, -0.6461562878894318, 1.3443278815915687], [1.6750663037954043, 1.1195757944747127, 1.2531460695595762], [-0.2371880599396718, 2.45062990773842, 0.18732535085939087], [0.0337379209141858, -0.7835035810120501, -0.21829776605210985], [0.19356371842438938, -1.5280314580937464, -0.4692478747226862], [-0.34071694827349946, -0.10759384437124575, -0.3086495881272408], [1.0167593792334257, 0.40443320445506, 0.010493128515748995], [-0.6605054873003731, -0.25576179548423017, 0.24660675474794153]] | null | [] | null | null | null | -25.621539 | null | 6.405323 | 1.850905 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 10535304263567520544348306474332285142478429849450488337169429171812548926906940340290578576785079379506029620233803689419426870214120055478761399334047499 | PO_1053530426356752054434830 | null | null | null | [
"water_1k_test_6602",
"water_90k_test_6602",
"water_10k_test_6602"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:57 | 3779128132271763682454289930882968120403519627327512972238192540812291302705155312158314621738760834977191878750273096538505475643351402926666207825538399 | CO_3779128132271763682454289 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H12N2O2 | C3H6NO | A6B3CD | [
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
]
| 4 | 22 | [
[
32.92599868774414,
0,
0
],
[
0,
32.92599868774414,
0
],
[
0,
0,
32.92599868774414
]
]
| [
[
14.389071464538574,
25.567235946655273,
26.349851608276367
],
[
13.320321083068848,
25.7810001373291,
26.336374282836914
],
[
13.050275802612305,
26.654844284057617,
26.92931365966797
],
[
13.117485046386719,
25.8724308013916,
25.269317626953125
],
[
12.552081108093262,
24.569080352783203,
26.843910217285156
],
[
11.629144668579102,
24.063756942749023,
26.20884132385254
],
[
12.784158706665039,
24.192726135253906,
28.10359001159668
],
[
13.453571319580078,
24.73373794555664,
28.63210678100586
],
[
12.050734519958496,
23.11452865600586,
28.7354736328125
],
[
12.050738334655762,
22.31431770324707,
27.995323181152344
],
[
12.677210807800293,
22.608551025390625,
30.031721115112305
],
[
12.155561447143555,
21.717636108398438,
30.38137435913086
],
[
13.699603080749512,
22.30276870727539,
29.809656143188477
],
[
12.778430938720703,
23.41516876220703,
30.757829666137695
],
[
10.588565826416016,
23.467830657958984,
28.96755599975586
],
[
9.734090805053711,
22.714902877807617,
28.50550079345703
],
[
10.327180862426758,
24.46875,
29.811466217041016
],
[
11.046395301818848,
25.02105712890625,
30.256254196166992
],
[
8.985566139221191,
24.795124053955078,
30.251007080078125
],
[
8.263215065002441,
25.080068588256836,
29.48606300354004
],
[
8.953248977661133,
25.751798629760742,
30.77240753173828
],
[
8.580117225646973,
23.922178268432617,
30.762556076049805
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8875818619713410315546323084575101610175086973391401013853781083206614099957746306505818075592135227427768864221875929917254131678507470709169010089518722 | 1 | GROMACS | AMBER-03 | null | [[-0.12619198858737946, 0.6297479867935181, 1.9501746892929077], [0.7197493314743042, -4.16210412979126, -2.784104824066162], [0.5125322937965393, 0.2699195146560669, -1.00832998752594], [-1.4277329444885254, 1.7902964353561401, 0.5148555040359497], [-2.1896474361419678, 1.8955992460250854, 3.727895736694336], [2.1425583362579346, -0.2433614283800125, -3.019162893295288], [3.005321979522705, 2.4200940132141113, -0.41052117943763733], [0.1939409375190735, -0.5283108949661255, 0.8902736306190491], [-2.225532054901123, -1.037305474281311, -1.7922497987747192], [-0.05268469452857971, -1.2279298305511475, 1.04517662525177], [5.431544780731201, 0.48367801308631897, -2.027007579803467], [-0.6903961896896362, 0.7083075642585754, 1.23703932762146], [-0.06796770542860031, -0.30039870738983154, 0.010065247304737568], [-1.5422289371490479, -0.4684624969959259, 0.9877595901489258], [1.9691892862319946, -2.0445923805236816, 2.4522621631622314], [-2.2355809211730957, -0.05220697447657585, -0.5486118793487549], [-4.276150226593018, 2.5522234439849854, -0.9952481985092163], [2.6576104164123535, -0.6764730215072632, -1.3659967184066772], [-3.7242591381073, 2.0073156356811523, -0.993686318397522], [2.0232021808624268, -2.5313382148742676, -2.894209146499634], [1.9317563772201538, -1.7486428022384644, 3.1147775650024414], [0.008675675839185715, 1.5259170532226562, 1.3490537405014038]] | null | [] | null | null | null | null | null | 5.817593 | 3.055639 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 12263285357481323954528173700943185876817186290258941784153659937496364034468242301285299036878073520436744627706226472069327705939351337515191999993667480 | PO_1226328535748132395452817 | null | null | null | [
"ala_40k_test_9120"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 801898846175023907852049231203995786576931806897839302334934142435088543833973125957664380035580571997462591945792527999289778033956960630181016223791176 | CO_8018988461750239078520492 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
12.074384769470214,
2.63804,
0.782028
],
[
0.599882,
2.96942,
1.03274
],
[
12.016152769470215,
1.64266,
0.652816
],
[
9.727587769470215,
4.96233,
2.45257
],
[
10.293417769470215,
4.2328,
3.00218
],
[
9.617957769470214,
4.68248,
1.51244
],
[
5.0333,
12.188170769470215,
2.43192
],
[
4.89894,
12.408263169470215,
3.42752
],
[
4.41397,
0.35477,
1.82451
],
[
6.519827769470215,
5.16406,
2.85003
],
[
6.776897769470215,
4.59832,
3.66299
],
[
7.350177769470215,
5.76124,
2.68387
],
[
10.475647769470214,
8.468747769470214,
9.559637769470214
],
[
11.407577769470215,
8.276677769470215,
9.117957769470214
],
[
10.240527769470216,
7.878937769470215,
10.362647769470215
],
[
5.02497,
3.22859,
5.84614
],
[
4.70652,
4.20579,
5.93488
],
[
5.88651,
3.26664,
5.32626
],
[
5.84575,
10.339967769470215,
4.47085
],
[
5.3625,
10.971347769470215,
3.77107
],
[
5.20588,
9.839157769470216,
5.0911
],
[
4.71657,
7.278767769470215,
3.15158
],
[
5.15491,
8.046677769470215,
2.68815
],
[
5.33554,
6.565087769470215,
3.46825
],
[
4.46154,
12.213930769470215,
8.579717769470214
],
[
3.77418,
11.469618769470214,
8.815977769470216
],
[
5.20493,
12.147430769470215,
9.240107769470214
],
[
7.012927769470215,
0.133379,
5.57219
],
[
6.04167,
0.440964,
5.43481
],
[
7.223117769470215,
11.646777769470216,
5.21145
],
[
10.136097769470215,
4.98234,
9.077647769470214
],
[
11.075967769470214,
5.39667,
9.199727769470215
],
[
10.274677769470214,
3.98238,
8.971807769470214
],
[
2.78221,
10.020617769470215,
8.772137769470215
],
[
2.90158,
9.031587769470214,
8.985677769470215
],
[
1.87403,
10.309227769470215,
9.066647769470215
],
[
3.6929,
3.48552,
12.010490769470215
],
[
4.04734,
4.41325,
11.952833769470216
],
[
4.21338,
2.89843,
11.408617769470215
],
[
6.463467769470215,
9.871787769470215,
8.385057769470215
],
[
5.68941,
10.131077769470215,
7.794287769470214
],
[
6.816117769470215,
10.715497769470215,
8.829177769470215
],
[
5.88942,
8.118657769470214,
10.454307769470216
],
[
4.92734,
7.900997769470215,
10.273507769470214
],
[
6.258687769470215,
8.544997769470214,
9.607467769470215
],
[
0.632317,
10.177107769470215,
2.37713
],
[
0.386542,
10.947267769470216,
3.04655
],
[
1.23724,
9.487047769470214,
2.88492
],
[
0.397449,
7.6446977694702145,
8.463407769470216
],
[
0.433945,
6.893377769470215,
7.782557769470215
],
[
0.734738,
7.248317769470215,
9.313497769470215
],
[
11.772845769470216,
11.926175769470214,
4.01911
],
[
11.023687769470214,
11.248697769470215,
3.95763
],
[
11.447736769470215,
0.314769,
4.5179
],
[
3.0812,
0.944168,
1.18142
],
[
2.29203,
0.291843,
1.13318
],
[
2.70443,
1.80391,
1.60746
],
[
6.912467769470215,
12.088445769470216,
10.104347769470214
],
[
7.328877769470215,
11.486999769470215,
10.813457769470215
],
[
6.361447769470215,
0.382717,
10.613167769470214
],
[
4.16769,
6.256997769470215,
6.329447769470215
],
[
3.19774,
6.14858,
6.02525
],
[
4.38108,
6.09303,
7.330287769470215
],
[
10.249707769470215,
11.201647769470215,
9.903527769470214
],
[
10.136697769470215,
11.277457769470216,
10.866977769470214
],
[
10.178877769470215,
10.217097769470215,
9.583047769470214
],
[
2.00095,
11.767142769470215,
5.03443
],
[
1.87127,
10.858847769470215,
5.54137
],
[
1.0949,
12.152226769470214,
4.73846
],
[
7.673097769470215,
8.425337769470215,
3.51194
],
[
7.057217769470215,
8.990687769470215,
4.09461
],
[
8.580357769470215,
8.288657769470216,
3.92834
],
[
1.40776,
5.90109,
5.6886
],
[
1.20695,
6.875127769470215,
5.46903
],
[
0.611399,
5.23525,
5.65622
],
[
9.224977769470215,
1.68994,
10.630717769470214
],
[
10.089677769470214,
1.47918,
10.091047769470215
],
[
8.517157769470215,
1.01426,
10.347157769470215
],
[
11.913817769470215,
5.3268,
0.244711
],
[
11.538903769470215,
4.39306,
0.393252
],
[
0.113328,
5.64513,
0.950324
],
[
1.49252,
0.84073,
7.650897769470215
],
[
1.3466,
0.38224,
6.7517277694702145
],
[
2.45304,
1.09015,
7.7158077694702145
],
[
0.75758,
9.461317769470215,
6.0801
],
[
12.257779769470215,
9.688667769470214,
5.88325
],
[
0.893896,
9.150137769470215,
6.9901377694702145
],
[
10.514947769470215,
9.444017769470214,
4.91125
],
[
10.446027769470215,
8.489487769470214,
4.4686
],
[
9.839637769470215,
9.365387769470214,
5.70369
],
[
4.8067,
4.98522,
8.799687769470214
],
[
5.78805,
5.13726,
9.086857769470214
],
[
4.73979,
4.02123,
8.412937769470215
],
[
4.28796,
0.79378,
4.76032
],
[
4.26573,
1.79323,
5.05559
],
[
3.57023,
0.123228,
5.06298
],
[
7.561137769470215,
3.79659,
5.00254
],
[
7.902367769470215,
4.29205,
5.80532
],
[
8.271407769470215,
3.15133,
4.607
],
[
6.944837769470215,
3.23573,
0.677678
],
[
7.844517769470215,
3.52889,
0.330027
],
[
6.589687769470215,
4.0262,
1.24923
],
[
3.95513,
2.2999,
8.233477769470216
],
[
4.14561,
1.34409,
8.494167769470215
],
[
4.24325,
2.57377,
7.2934177694702145
],
[
11.186897769470214,
4.7021,
5.63746
],
[
11.035997769470216,
4.29177,
6.574727769470215
],
[
11.219247769470215,
4.00593,
4.88638
],
[
8.896077769470214,
9.236667769470214,
7.213317769470215
],
[
7.908547769470215,
9.149307769470216,
7.4142177694702145
],
[
9.426377769470214,
9.016247769470215,
8.081887769470214
],
[
10.048917769470215,
12.336807769470214,
0.207128
],
[
9.873697769470215,
0.689047,
12.091981769470214
],
[
9.425207769470216,
12.304803769470215,
0.978779
],
[
7.536147769470215,
1.05299,
1.98837
],
[
6.672947769470215,
0.49494,
2.02801
],
[
7.332367769470215,
1.95813,
1.49235
],
[
1.23723,
6.9354977694702145,
11.292497769470215
],
[
0.59583,
6.223437769470215,
11.670292769470215
],
[
1.54164,
7.569767769470215,
12.040874769470214
],
[
10.605837769470215,
12.292857769470215,
7.1268677694702145
],
[
10.102037769470215,
12.133839769470216,
8.012357769470215
],
[
10.573117769470215,
11.530787769470216,
6.5105477694702145
],
[
3.35236,
7.073317769470215,
9.594107769470215
],
[
3.84469,
6.1676677694702144,
9.558967769470215
],
[
2.59501,
7.030877769470215,
10.243767769470214
],
[
8.267837769470216,
5.40166,
7.265187769470215
],
[
8.103487769470215,
6.348867769470215,
6.985777769470215
],
[
8.940407769470214,
5.22897,
7.994597769470215
],
[
9.278567769470214,
4.05118,
12.347460869470215
],
[
9.535047769470214,
3.19393,
11.840412769470214
],
[
9.469627769470215,
4.8468,
11.748830769470215
],
[
1.80993,
3.50773,
1.73263
],
[
1.79682,
4.46062,
2.05255
],
[
2.60785,
3.44318,
1.16504
],
[
7.511817769470214,
9.963177769470215,
11.836072769470215
],
[
6.805477769470214,
9.299217769470214,
11.451849769470215
],
[
8.171137769470214,
9.353847769470214,
12.284813769470215
],
[
9.969537769470215,
6.724587769470215,
11.501459769470214
],
[
10.797677769470216,
6.27572,
11.865684769470215
],
[
9.358707769470215,
6.9510277694702145,
12.332596769470214
],
[
5.52659,
9.613157769470215,
1.37268
],
[
4.99604,
10.465267769470215,
1.4107
],
[
6.468277769470215,
9.760727769470215,
1.09287
],
[
8.969897769470215,
1.48958,
4.22212
],
[
8.413227769470215,
1.0525,
4.98659
],
[
8.621067769470216,
1.10504,
3.35363
],
[
4.19573,
9.105867769470215,
6.230537769470215
],
[
3.60956,
9.481707769470216,
6.960077769470215
],
[
4.30691,
8.095397769470214,
6.43151
],
[
7.1019977694702145,
5.50831,
10.219477769470215
],
[
8.142017769470215,
5.51482,
10.100317769470214
],
[
6.728317769470215,
6.376177769470215,
10.635987769470216
],
[
11.281527769470214,
2.36558,
8.655897769470215
],
[
10.898457769470214,
1.77786,
7.965037769470215
],
[
12.297154769470215,
2.41898,
8.591637769470214
],
[
2.24597,
8.584027769470215,
3.76412
],
[
2.25412,
9.169987769470215,
4.6154
],
[
3.16739,
8.166497769470215,
3.56383
],
[
1.82984,
3.51338,
9.554977769470215
],
[
2.64689,
3.06382,
9.167757769470215
],
[
1.89585,
3.54263,
10.601287769470215
],
[
2.8597,
8.518677769470216,
0.51331
],
[
3.82896,
8.704437769470214,
0.609201
],
[
2.29021,
9.219767769470215,
1.03071
],
[
10.218737769470215,
6.960347769470215,
4.0901
],
[
9.585377769470215,
6.377967769470215,
3.46972
],
[
10.792077769470215,
6.331737769470215,
4.61269
],
[
0.6694,
12.325533769470216,
0.286063
],
[
0.356045,
11.467655769470214,
0.698606
],
[
0.886898,
12.207091769470216,
11.696545769470214
],
[
11.196027769470215,
2.96905,
3.41719
],
[
11.610007769470215,
2.56974,
2.54234
],
[
10.392047769470215,
2.4496,
3.7069
],
[
8.764877769470214,
7.957867769470215,
0.986152
],
[
9.556687769470216,
8.632247769470215,
1.02799
],
[
8.312187769470214,
8.005607769470215,
1.91518
],
[
10.693237769470215,
9.862427769470216,
0.856091
],
[
11.486625769470216,
9.940957769470215,
1.46483
],
[
10.576787769470215,
10.788217769470215,
0.442608
],
[
5.33598,
1.34327,
11.287697769470215
],
[
6.18033,
1.88514,
11.545756769470215
],
[
4.74614,
1.13511,
12.114796769470216
],
[
4.89633,
5.97502,
0.10502
],
[
4.4097,
6.822547769470215,
0.197101
],
[
5.26413,
5.70769,
0.993113
],
[
1.50463,
6.0145,
2.22757
],
[
2.45062,
6.386897769470215,
2.0247
],
[
1.05925,
6.503257769470215,
3.01636
],
[
0.447904,
11.703626769470215,
9.672747769470215
],
[
11.876408769470215,
11.812615769470215,
9.719717769470215
],
[
0.952428,
12.321357769470215,
9.084747769470216
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1340687439439891750730670748594821962271357985495322456833225442222898262703060820945429929093530828130281187053747836771227540792647375924898700394135231 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.0828420174393292, 1.4989471182783387, 0.535005281754271], [-2.2124609505770034, -0.9292028106911726, -0.37066119931380553], [0.44388851595714235, -1.216026351530668, -0.2996779777732679], [2.2735697200236595, -2.4368617880255954, 5.449313371944778], [-2.335658519408929, 3.2537427603540596, -2.7595301406906696], [-0.3963644358409958, -0.8969832423553328, -2.996333126919948], [-1.2355098670801872, 1.5675405411499828, -1.4566930841108527], [-0.2887549803733827, 0.629265948903147, -0.6515984895396981], [1.4830107907367223, -1.9643746108066948, 2.076882915042679], [2.5052817542709356, 1.025141670699533, 0.13449002884583694], [-0.5639161649433752, -0.28669301472820213, -0.07392027586541847], [-1.774695453528368, -0.8297297719218821, -0.2584720552702194], [1.550056113218609, 0.7187522224130245, -1.9217779998022595], [-2.1017782773328615, 0.014531198776090043, 1.4276781269459666], [0.3537990470292951, -0.45724901259815476, 0.016563069696607015], [-1.7542665993654958, 1.9002303503997309, 0.4230125773399732], [0.05083753532010553, -1.2267806623614732, 0.11331834668082072], [1.4101156435327564, -0.4008968574863013, -0.37278777755228415], [-1.1420774553219095, 2.0055271953971547, -2.5183473746472322], [1.6870781751669086, -2.661002440534732, 2.4335227479692563], [-0.3504647770301797, 0.08182209247666575, 0.021354678905766217], [-3.2456033081647764, 0.37748541663414353, 0.15090379575135338], [1.3784771548950328, 1.2584191509991969, -0.7805071177926604], [1.5696263570812798, -1.266203017104558, 0.35354449943019495], [-2.8156130043901872, -1.9482778358857475, -0.16220189310561947], [0.9301134579792649, 1.2281596425405845, -0.8908732326937988], [1.8580803902080265, 0.2813900120205442, 1.040869850289586], [0.119097921469247, 0.7960661771720673, 0.10450631642304684], [0.7207816649407732, -0.6441181725303678, 0.020873423496087687], [-0.8323489669790621, 0.045112599368964786, 0.027951364496550814], [2.5176795666359646, 0.4572143212728941, 0.11186434651083323], [-1.9885891558386368, -0.24915309802207408, 0.003032984512057837], [-0.3186883903745449, -0.6116470920863883, 0.11066315937368282], [1.5056902446258802, -1.0103284748132306, -0.6356925169076846], [0.23112921998289718, -0.040718119105727014, 0.08950752194659965], [-1.7693139616973077, 0.8959685210914585, 0.6321930294720154], [-2.3873746125412607, -0.22724986253562365, 1.5884117097099286], [0.9200703193163035, 2.2546976390818596, 0.04635107968077043], [1.35514290224158, -1.761994092067308, -1.5245970168929408], [0.2787326565055775, -0.23334035832669864, 0.14410299507556637], [-0.6069637631761989, -0.041093305788421075, -0.6086593016983138], [0.30603386220258694, 0.20057093248547736, 0.38853156823870405], [1.0929502023371547, 0.48284253780920816, -0.02634645706167944], [-1.4657865477448035, -0.6656181213606632, 0.1112650538669553], [0.39332721031442486, 0.33152244615472676, -0.0719745261598611], [0.8314600017692576, 0.5504949584831564, 2.674046378832741], [0.28024433100381085, -1.8223743436834903, -1.835357572162293], [-1.3190118869826006, 1.260040970455133, -1.1925403243291999], [-0.5095505218442603, -0.18838083443044648, -1.579894989358436], [-0.0685687053023956, 0.3218869305635779, -0.5171175671667422], [0.7641675035948886, -0.13105818949442596, 2.1642053171394227], [0.16011824538215097, 1.2537705134142683, 0.5770598408015084], [-0.30217878868299586, -0.7166013602468635, 0.037741083028483315], [0.17083959945395855, -0.43281981499116234, -0.37303582052789785], [-1.370181591742077, 0.8137457438080321, 0.8761684471989356], [0.5110335759991536, 0.1424378114630546, -0.5062635187758124], [0.809621812517671, -0.8057624025824222, -0.5983733237585276], [-0.968430026729666, 1.873934325852149, 1.7144756492915165], [0.1343096339544815, -0.6800930768256743, -0.1585155061551084], [0.8630377805877751, -1.6616581065821585, -1.7143585660687617], [0.9662661553165323, 0.2089519230268875, 0.7872936082967773], [-0.07359070827544219, -0.3179525006374531, 0.7067576967041507], [-1.01029378348797, -0.1722658465637375, -1.2963844700813338], [0.114092830517265, -1.2654441443644808, -4.74976279806353], [-0.5514793248374278, 0.17586810705049147, 4.011501041607041], [0.2429450853666786, 1.2703442940575493, 0.8658564507652038], [-1.128144551814096, -1.8873208409871067, 1.5134394194059804], [0.10498809220260427, 2.307445799140696, -1.3432394412615154], [0.7764829240624235, -0.5471082178545844, -0.026529974172308343], [-0.3601159037176959, -0.35137542431827207, -0.5710105409591805], [-0.138357677970835, 0.283568193605348, -0.11279927772660807], [0.6247690858662337, -0.049423863815733556, 0.4816890512442911], [-0.5989630762879589, -0.9543930492460708, 0.2696556712511253], [-0.4752841653180414, -0.3934911268262814, -0.14182767778003272], [1.0334936072560374, 1.6671133174793975, -0.14850662517584165], [1.8803392117783988, -1.2780978052533074, -1.1584691065075723], [-1.5684685341007054, 1.0509780351874112, 1.0842123247871254], [-0.24815615606239583, 0.33276569652375576, 0.104161571378269], [-0.61304341792813, 0.8155930568781623, -1.7595873813773495], [0.39457306253284835, -0.5202050951149411, 0.48362309262757297], [0.7305039088450738, -0.16806429343310558, 1.3421163096062014], [-1.662889648628912, -1.018242433388319, -1.0155148279396995], [-0.2089562594425451, 0.16880278501959192, 0.4879204805442375], [1.8975504455233445, 0.8739568752135685, 0.5817431697116977], [2.537856908690697, 1.0165945954384377, -3.3806783194828216], [-2.656245392558364, 0.3507384048581732, -0.5903466183763418], [0.218737044958223, -1.4391522827759307, 4.03398102037595], [-2.45558209441938, -3.2691847365107116, 1.0517152258492002], [0.9692886370298675, 2.5846511700516728, 0.5608676647360944], [1.4791253623075282, 0.9841798883980065, -1.1691193433625955], [1.4517669159238384, -2.1286944093194777, -0.963607932518434], [-1.016455830137395, 0.12166638046323326, 0.20783659691975723], [-0.3449792112233375, 1.8639605698397086, 1.0213559798304634], [1.302117211580658, 0.7050838402603237, -0.2044134303996614], [-0.697347674727196, -2.1052387370276127, 0.10353322474948526], [-0.4259474634570253, 1.3267480525157282, 0.26176903209467955], [0.514511381356535, -1.6276736170736825, -2.313846348651288], [0.5740026677629125, 0.8150900326618826, 1.4875770364241567], [-1.216234499482232, 0.8403843451925629, 0.826603216232765], [-2.0358560865062887, 1.4228993968913104, 1.7869241456827514], [1.3925705057821764, 0.22403137483456576, -0.8730418915098185], [0.19914598630039565, -1.6771911474676202, -0.8505185485843336], [-0.995909892751768, 2.4365192111886462, 0.09189645333236197], [0.8331728859540027, -1.5261841450236162, -0.19127972829754056], [0.43553657940063795, -0.5968902696036342, -0.16429551458510042], [0.17631345693852524, -0.5675891090053476, 1.2651319224371351], [0.11138603986380186, 0.5310417978432403, -1.7200219249175648], [0.02452390492495399, 0.059454860514853956, 0.3071804105024518], [1.918291521613563, -0.7455946353334617, 1.6243909504208924], [-0.7771073679171155, 0.3477137549370092, 0.0564644682773849], [-0.8058231124016284, 0.3272870689819657, -1.7531955046980727], [1.7245231243701356, -2.1479871225800635, -0.0894238291244083], [-0.559011678834649, 2.385921913295971, -1.6973251253657766], [-1.4973599901476635, 0.050416035718188486, 1.691648757270001], [-1.2459302739053586, 1.2208484457419, -1.3644748687366979], [0.758313342457152, 0.29014827072416405, 0.21804278481144396], [0.5553170526943885, -2.0344250693392865, 1.1488205816694506], [-0.6102984668168802, -0.23275797770388523, 0.6606615982640461], [0.5292205032670556, 0.5760277738750037, -0.3597303963657367], [0.123801631533027, -0.33611904675176446, -0.5850692005210637], [-0.33308659128241686, 2.7638448742699646, 2.8812056276267834], [0.6276744843568142, -0.2438028283837485, -1.1623632077680817], [-0.34753292640408806, -2.5329610954132864, -1.6697411853678927], [1.896063054952794, 0.022683616848189026, -1.1815258285589396], [-0.28024303007911355, 0.598733246258107, -0.33487145996707796], [-1.6340004475180958, -0.19676876323690878, 1.4538440590238209], [-1.563256162480291, -1.8413504986010722, -1.902034299313285], [0.32137089710032557, 1.285187844853455, 0.29307274944363787], [1.0607349704169724, 0.5795185884793578, 1.204604232688595], [0.7152267164834097, -1.0861203476764618, -0.6978983995157092], [-0.385304407706331, 0.4770924506472534, 0.39846022552830557], [-0.06853878403435829, 0.5853900952797249, -0.11980085444734116], [-1.0606829334290815, -1.3745093345683446, 1.2983055022176428], [-0.8497379937659689, 1.5998728562929196, 0.8916624603434788], [2.767287988302085, -0.607119874139872, -2.4811279190581996], [-2.195579284422034, -1.519388981688184, -1.2396771625271241], [0.9202047482016885, 1.743174048113399, 0.29420412028870124], [1.3452038375544004, -0.3117804802320156, 0.8024407081887138], [-2.4079682504991218, 0.46199738774320787, 2.217330745360469], [1.0984227588970241, -0.5281147172743719, 0.19022641293431372], [1.401711669988361, 0.03650563820763799, -2.5341449368878064], [-2.124470740468992, -1.9751852950410484, 0.5327329999496976], [-0.17428358076921077, 1.249781011009292, 0.25228529105154607], [1.9827740224418182, 0.5026122567921278, -0.7047455998390322], [-0.3136538117960913, -0.6278826323083782, 2.2142605630749004], [0.8898064744420334, 0.8835793815577446, -1.091926808241965], [-0.45790814777810734, 0.07589984961310499, -1.086076983519886], [0.15012974555647488, -1.9777307710320495, 0.5758282987547548], [-0.40520985649933305, 0.7938459323553848, 0.43526338521421026], [0.1470261728703429, 1.2032339253407989, -0.9728401614534278], [2.374287310086676, 0.8702665854889655, -0.04901060340356592], [-2.8430018056834796, 0.19721194491711375, 0.3702743910371492], [0.5502998197785653, -0.9879438971887884, -0.4638447008133381], [0.9202567851895793, 2.0407432269523844, 2.01064850228876], [-0.8981540745828802, -2.0303575114524737, -2.1750593655303523], [0.0586209677839008, -0.1338482393285147, 0.07275204548726567], [0.7754508571359189, 0.4230676498188245, 0.7311283526997656], [0.10408698502895859, -1.11760706176617, -1.1363837415635034], [-0.6671748945817354, 0.27587799407819075, 0.40986760055714266], [-0.6991733057190385, 0.4063195452661085, 3.711455769427576], [0.728951472039659, -0.33392048401337004, -0.6423662606047045], [-0.16210345647019234, -0.018043999007828097, -3.138424458771962], [-3.5415680132104566, 1.0551540034656635, 1.006022414065251], [2.370202406537233, 0.613572460638355, 0.2774573166606824], [1.1908924863793184, -1.5751639598760132, -1.1076246329224146], [-3.416371356760385, -0.6255366314376258, -2.6439863454943775], [2.578007781264256, 1.894801157996437, 1.7744179229262824], [1.0208486191985262, -1.1211325676957848, 1.1388988626449013], [1.347432755202398, 0.5893449063594403, -4.453628972807205], [-0.3347821298045317, -1.1093331806915023, 0.6006672876413888], [-0.9698913988062714, 0.41118456999235053, 3.8292328186875233], [2.258973344920236, -0.005692412833708867, -2.060452236116098], [-0.8874734828182538, 1.205237349374602, 1.8909330752298732], [-1.6266545593941506, -1.3091335321146271, 0.5517048184516221], [0.580472599924026, 1.7263227368680323, 2.339517929344178], [-0.8641218845021708, -1.0711033402542527, -0.6542003389342478], [0.04374099109647137, -0.3010959856932975, -1.2747977929378869], [-0.5386175159970373, 0.32489943852090064, -0.5485479078529019], [1.2584538423244576, -0.6655617479571145, 1.1157597486960398], [-0.6318808075446695, -0.021754236244455893, -0.24221830210246775], [0.6001165628528758, 0.4141897060430554, 2.0701614707734257], [-1.5126675374189307, -0.4391141223181438, -0.14277388367651728], [0.842222985431378, 0.4730986118266197, -1.4216895369228448], [0.5224383491785962, -2.052659697179422, -1.1002136985636057], [-1.4876724375686237, 2.593597195553266, -0.09388556719449517], [0.8055932823717765, -0.5618737131686536, 1.3757799043560162], [1.0092617165614652, 1.521019473975435, 0.4341402535588963], [-1.7017352600895381, -0.3914660207141903, 0.5122737908772221], [0.7241553963223726, -0.437895589518363, -0.9243026609981042], [-0.3019073290628312, -2.4649530886554163, 2.5906310872434792], [0.11572722557860794, 0.19737152501331282, -0.5634738505463016], [0.5464794375842349, 2.1459490072209992, -2.0094429787359522]] | null | [] | null | null | null | -25.170511 | null | 6.387678 | 2.009404 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 4935970402122336387332181962209854118592286477726223503225835337928050564351345323715161925312465356742714721371170045196920045527500982265016668234542695 | PO_4935970402122336387332181 | null | null | null | [
"water_90k_train_20521"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:28 | 12254487933812589329256526503497030638401127295857652708345503118962024938812603214488222612461166068122994968242899444531275567221644723197979776739582560 | CO_1225448793381258932925652 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.44232824,
3.97972393,
3.69425796
],
[
5.09960187,
2.69562595,
3.80985819
],
[
3.84585322,
2.3106481899999998,
3.8533604699999997
],
[
2.66707932,
3.09353298,
3.88556481
],
[
3.0588523,
4.41091553,
3.73097428
],
[
4.34196966,
4.95296103,
3.72143889
],
[
1.57473852,
2.5635977499999996,
3.87267804
],
[
4.47686292,
6.13339188,
3.60487208
],
[
5.84633647,
1.83033823,
3.67175634
],
[
3.61219869,
1.2500861799999998,
4.00494528
],
[
2.36163671,
5.1407158299999995,
3.98613617
],
[
6.49507028,
4.35947748,
3.64420421
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9696251018839541964985377469858443988994554421439269279220925635512980853131122749156656815913054058234097619956795296301803536098499683832942174787067191 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.8124838780915673, 1.6215512795572673, 0.3440802323139591], [3.372919529868893, -1.601500056324102, -0.9148673178268464], [-3.4957803933834035, -4.60505328214697, 0.9700852619253181], [1.7818055638289392, -0.47888463651715363, -0.9382116098946366], [-2.453529718234695, 0.8072421152376384, 1.1634748929785073], [1.536673734211218, -2.092776827970919, -0.5929268476814248], [-0.5674807923227516, 0.5339726389425502, 0.4654309078465162], [0.2163838665215829, 2.976612578018272, 0.11978730403867072], [-0.9136844745087211, 1.317852412703458, 0.5283434757645215], [0.5528771650961214, 2.5197453525756233, -0.4949162382978112], [0.22700518765661812, -0.5817925553379933, -0.6171633056362028], [-1.0696735468283691, -0.4169690187226711, -0.03311675553267098]] | null | [] | null | null | null | -11,279.465241 | null | 5.862428 | 2.446241 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 5641704420053026329513520997089413403522163222681264954583596657216975018388134644160440262863043411313084442192960767511011829660814481280806559458339905 | PO_5641704420053026329513520 | null | null | null | [
"uracil_10k_test_6545"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 4961666314309346379551521462301502322966795201598857665249355693518978022298117748050659070770466788601766509744543406549205600061656982174855668615177541 | CO_4961666314309346379551521 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.2893895300000002,
3.36698347,
3.96202772
],
[
2.0979274,
3.20894418,
2.8040917600000004
],
[
4.64807823,
3.5032334400000003,
3.42327666
],
[
3.04231725,
4.21758509,
4.666082680000001
],
[
3.21573265,
2.50040269,
4.50065737
],
[
1.34508801,
3.98367469,
2.78318059
],
[
2.63766166,
3.37609644,
1.8477338300000001
],
[
1.6766935600000001,
2.16290176,
2.9474652700000004
],
[
4.427180030000001,
4.11245329,
2.6123355000000004
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5560323173091362644146660027867472488207549643593077011698925119269366248941905710839448884277715215007292531916972676862954425049433089129681099065003900 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.2875105085227914, 2.7533997020448804, -1.9720354622315541], [2.277803208123668, -0.64170226939592, 1.0639721564387967], [-2.173083980109728, 1.4237895038793573, -1.8395864386405856], [0.23713925181869272, -0.4354877896010151, -0.6419252677519848], [0.3266465919740752, -2.504231538902852, 1.6330979608655831], [-0.5331240698301687, 0.28102692828045506, 0.5971735976595497], [-0.2836309090840103, -0.7509924637128739, 0.02034295003256648], [0.2806849308016472, 1.2097610816885307, -0.6774440059092336], [1.1545414887652143, -1.3415801099238005, 1.818686592713434]] | null | [] | null | null | null | -4,214.636877 | null | 3.623233 | 2.091524 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:21 | 6068781161397453359906414283490944758333375287082909735971113085516865239745835724371000752078067181553970001870482750751888921182655118669664629912146525 | PO_6068781161397453359906414 | null | null | null | [
"ethanol_10k_train_2225"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 2936375615201507610071024241238690312436223770414442162000256589167816984573626344147982830288401790989162137537142431874113883360928762949606834876016967 | CO_2936375615201507610071024 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
6.352627769470215,
7.079707769470215,
1.009
],
[
6.526927769470215,
7.946917769470215,
1.46179
],
[
5.7284,
6.583777769470215,
1.59707
],
[
5.81473,
2.95975,
2.86231
],
[
6.45597,
2.45491,
3.41895
],
[
5.76911,
2.58196,
1.91353
],
[
7.273557769470215,
5.41182,
8.971677769470215
],
[
7.621217769470215,
5.21529,
8.013877769470215
],
[
7.9719777694702145,
4.95239,
9.532967769470215
],
[
1.63609,
1.07147,
10.454647769470215
],
[
0.716899,
0.847859,
10.818497769470214
],
[
1.59694,
1.92441,
9.924217769470214
],
[
0.320776,
11.801042769470214,
1.86031
],
[
12.401811569470215,
0.00175178,
2.55465
],
[
12.177067769470215,
10.979027769470214,
1.82575
],
[
9.267687769470214,
4.85761,
10.855927769470215
],
[
9.618667769470214,
3.94064,
10.494257769470215
],
[
9.940147769470215,
5.45068,
11.335317769470215
],
[
5.606,
8.955377769470214,
8.161197769470215
],
[
5.79483,
9.897247769470216,
8.504327769470216
],
[
5.666,
8.243807769470216,
8.940217769470214
],
[
3.04011,
4.64369,
6.13343
],
[
2.99263,
3.65051,
6.00966
],
[
2.57911,
4.97886,
7.006467769470214
],
[
8.961027769470215,
8.097367769470214,
10.619767769470215
],
[
8.054977769470215,
7.591047769470215,
10.722787769470216
],
[
8.826957769470216,
9.148307769470215,
10.575197769470215
],
[
5.31092,
6.586967769470215,
10.795447769470215
],
[
5.69215,
5.9876,
10.072207769470214
],
[
5.59286,
6.19408,
11.671526769470216
],
[
8.467797769470215,
10.877577769470214,
10.920997769470215
],
[
7.603607769470215,
10.400207769470214,
11.024937769470215
],
[
8.727577769470216,
11.386787769470216,
11.752975769470215
],
[
7.126147769470215,
4.77612,
12.244710769470215
],
[
6.993787769470215,
5.64032,
0.363228
],
[
7.976737769470215,
4.80027,
11.678667769470215
],
[
3.22523,
12.394676869470215,
8.363887769470214
],
[
2.84306,
0.547131,
9.167277769470214
],
[
2.81516,
11.464339769470214,
8.424947769470215
],
[
4.32784,
3.2321,
9.663907769470214
],
[
3.34486,
3.53241,
9.537987769470215
],
[
4.70804,
3.08174,
8.724007769470216
],
[
11.005367769470215,
5.12746,
8.063677769470214
],
[
10.992527769470215,
5.76252,
8.877547769470215
],
[
11.804048769470215,
5.44274,
7.561057769470215
],
[
11.343667769470215,
4.60901,
0.846864
],
[
12.154301769470214,
4.32676,
1.39103
],
[
10.506917769470215,
4.03928,
1.13471
],
[
6.597087769470215,
9.867327769470215,
2.05544
],
[
6.918167769470215,
10.448047769470215,
1.31696
],
[
5.8006677694702145,
10.305257769470215,
2.54716
],
[
11.701421769470215,
0.0425047,
11.340037769470214
],
[
11.553806769470215,
12.309791769470214,
12.341520769470215
],
[
11.504327769470216,
11.697995769470214,
10.717167769470215
],
[
1.03347,
5.99828,
7.720747769470215
],
[
1.10583,
6.739607769470215,
7.0604977694702145
],
[
1.17391,
6.447177769470215,
8.599097769470214
],
[
2.66353,
0.0399371,
0.763806
],
[
1.81879,
12.071038769470215,
1.12012
],
[
2.46797,
0.410357,
12.313662769470215
],
[
0.906236,
7.521517769470215,
3.26721
],
[
0.0769658,
7.023877769470215,
3.59028
],
[
1.38456,
7.970337769470214,
4.01071
],
[
8.711247769470216,
4.26496,
6.839747769470215
],
[
8.877697769470215,
3.27636,
6.5905977694702145
],
[
9.512677769470216,
4.63268,
7.330897769470215
],
[
4.07525,
1.57802,
6.1009
],
[
3.83667,
0.948745,
6.876137769470215
],
[
4.88472,
2.16568,
6.289457769470215
],
[
7.931357769470215,
1.39845,
8.684187769470215
],
[
7.463207769470215,
0.640684,
9.145377769470215
],
[
8.737357769470215,
1.63913,
9.272717769470216
],
[
4.81233,
3.10788,
12.323917769470215
],
[
5.57961,
3.75991,
0.0681318
],
[
4.47839,
3.16299,
11.368827769470215
],
[
4.70053,
5.56224,
2.73418
],
[
5.08091,
4.68362,
3.00457
],
[
3.72955,
5.45953,
2.40323
],
[
8.565517769470215,
5.16275,
4.2428
],
[
7.939927769470215,
5.96729,
4.27892
],
[
8.596557769470214,
4.75271,
5.16031
],
[
11.294427769470214,
7.014497769470215,
9.976487769470214
],
[
10.482837769470216,
7.3784877694702145,
10.483547769470215
],
[
12.120364769470214,
6.773937769470215,
10.517717769470215
],
[
2.93695,
2.45236,
1.84735
],
[
3.57208,
2.81981,
1.08029
],
[
2.71508,
1.52345,
1.56922
],
[
0.753156,
5.46677,
11.565093769470215
],
[
1.44721,
5.97574,
12.074946769470214
],
[
0.0533376,
5.04757,
12.206747769470216
],
[
9.670977769470214,
8.825837769470215,
2.54872
],
[
8.630547769470216,
8.810717769470216,
2.43966
],
[
10.079927769470215,
8.023137769470214,
3.04858
],
[
2.09718,
9.806717769470215,
7.688257769470215
],
[
1.16577,
9.818637769470214,
7.3100277694702145
],
[
2.35941,
8.968227769470214,
8.177617769470215
],
[
6.830277769470215,
0.586245,
4.43293
],
[
7.808497769470215,
0.68709,
4.0237
],
[
6.990717769470215,
0.297664,
5.42267
],
[
4.70151,
11.606870769470214,
3.27005
],
[
5.50472,
12.169368769470214,
3.62695
],
[
3.9795,
12.116445769470214,
2.6923
],
[
9.713787769470215,
1.71111,
6.3531
],
[
9.833387769470214,
1.32402,
5.39683
],
[
8.982387769470215,
1.23481,
6.850227769470215
],
[
1.8294,
3.54251,
9.243797769470214
],
[
1.44374,
4.38744,
9.667187769470214
],
[
1.23518,
3.16489,
8.532227769470214
],
[
5.69982,
0.342545,
11.835406769470215
],
[
4.89257,
12.427238369470215,
12.318776769470215
],
[
5.73996,
1.3376,
11.900661769470215
],
[
9.508947769470215,
11.456954769470215,
1.31847
],
[
9.180987769470214,
12.140380769470214,
2.00143
],
[
9.651597769470214,
10.562727769470214,
1.71905
],
[
7.636587769470215,
11.487649769470215,
6.689587769470215
],
[
7.729277769470215,
10.465767769470215,
6.6149977694702145
],
[
7.031467769470215,
11.696349769470215,
7.4754977694702145
],
[
0.733157,
8.930187769470216,
11.070027769470215
],
[
0.0461229,
9.401227769470214,
10.444977769470215
],
[
0.375858,
8.807717769470216,
12.021142769470215
],
[
10.924277769470216,
6.8104977694702145,
4.16704
],
[
10.994147769470215,
7.016247769470215,
5.17111
],
[
10.215647769470214,
6.03758,
4.0637
],
[
0.101176,
10.564787769470215,
5.09605
],
[
11.892474769470216,
9.813137769470215,
4.9733
],
[
1.05998,
10.333777769470215,
4.8791
],
[
6.00743,
3.03433,
7.448817769470215
],
[
6.649657769470215,
2.3783,
7.877537769470215
],
[
6.388257769470215,
3.96866,
7.422377769470215
],
[
10.098057769470214,
2.08958,
10.218007769470216
],
[
10.543667769470215,
2.26073,
9.359107769470215
],
[
10.501867769470214,
1.32522,
10.727477769470214
],
[
11.288277769470215,
10.396027769470216,
9.661747769470214
],
[
10.330467769470214,
10.203647769470216,
10.092467769470215
],
[
11.335477769470215,
10.859257769470215,
8.789617769470215
],
[
9.223507769470215,
1.29239,
3.27974
],
[
8.986677769470216,
1.92008,
2.52176
],
[
10.223787769470215,
1.22626,
3.40862
],
[
11.276477769470215,
11.511849769470215,
7.238497769470215
],
[
11.960486769470215,
11.223817769470214,
6.550507769470215
],
[
10.305187769470216,
11.656728769470215,
6.865367769470215
],
[
7.041507769470215,
7.874737769470215,
4.37504
],
[
6.485607769470215,
7.200107769470215,
4.90306
],
[
6.433747769470215,
8.416037769470215,
3.71504
],
[
2.64373,
7.5946077694702145,
9.571007769470215
],
[
2.16821,
8.338167769470214,
9.983307769470215
],
[
3.40295,
7.260297769470215,
10.162697769470215
],
[
3.25652,
10.499197769470214,
11.155777769470214
],
[
3.38351,
11.070597769470215,
11.987532769470215
],
[
2.38161,
9.937417769470215,
11.191897769470215
],
[
5.53419,
6.412077769470215,
6.05401
],
[
4.75374,
5.76034,
5.96968
],
[
5.56587,
6.907537769470215,
6.967387769470215
],
[
2.87673,
10.139677769470214,
4.82586
],
[
3.46663,
10.835957769470214,
4.33164
],
[
2.87909,
10.328007769470215,
5.77969
],
[
2.1412,
5.80938,
1.59568
],
[
1.87336,
6.696117769470215,
1.98221
],
[
1.58192,
5.05669,
2.02252
],
[
5.84848,
11.840815769470215,
9.195487769470216
],
[
5.87979,
12.066004769470215,
10.184577769470215
],
[
4.97866,
12.109192769470216,
8.780997769470215
],
[
11.935706769470215,
2.02016,
7.968557769470215
],
[
11.218377769470216,
2.2628,
7.259737769470215
],
[
12.157714769470214,
1.02562,
8.001467769470214
],
[
6.26289,
9.269847769470214,
11.462381769470214
],
[
5.45593,
9.880057769470215,
11.143657769470215
],
[
6.017087769470215,
8.368087769470215,
11.892980769470215
],
[
12.091900769470215,
9.066707769470215,
1.36817
],
[
11.090537769470215,
9.002497769470214,
1.77176
],
[
0.26272,
8.483687769470215,
1.94741
],
[
7.911207769470215,
8.801507769470215,
6.6897677694702145
],
[
7.581667769470215,
8.408417769470216,
5.81386
],
[
7.150147769470215,
8.735067769470215,
7.385097769470215
],
[
2.16938,
7.438437769470215,
5.77337
],
[
2.91773,
8.126277769470214,
5.65527
],
[
2.49412,
6.461637769470215,
5.5597
],
[
8.995827769470214,
3.5126,
1.85246
],
[
8.112057769470216,
3.56921,
1.39367
],
[
9.133087769470215,
4.19067,
2.59792
],
[
12.149802769470215,
0.756212,
4.27172
],
[
12.022423769470215,
12.271398769470215,
4.68294
],
[
0.588878,
1.18727,
4.59775
],
[
10.741847769470215,
8.230067769470214,
6.567457769470215
],
[
11.161857769470215,
8.248757769470215,
7.504327769470215
],
[
9.747447769470215,
8.053457769470214,
6.721187769470215
],
[
0.80494,
3.82378,
2.71196
],
[
1.40077,
3.19952,
2.13892
],
[
0.689308,
3.51838,
3.64539
],
[
2.11137,
1.93335,
4.46653
],
[
2.54281,
2.4937,
3.74305
],
[
2.78001,
1.65198,
5.20316
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4240467870790696692685918497733965956565937959691275151740931459205100851967049823272568460533209702659944749496962699432883168234172782988140929060285811 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.1109680093944108, -0.307189083333767, -1.817044888840321], [0.687807560280514, 2.20573950630775, 0.5458549937295429], [-1.9428573163137692, -1.88552122848921, 1.5587549630277202], [-1.2486665521852933, 1.1472247807074603, -2.370228425031179], [1.4199679799067844, -1.4207485347251492, 1.7324457557765391], [-0.26208082038045977, 0.3282926837729591, 0.7461453601219746], [0.7701430843710375, -0.6129653624462935, -3.0627366598845125], [-1.1369821669242497, 0.8548116000853406, 1.3296144232653904], [0.2914869222376599, 0.06330993403444501, 1.6858422967044975], [0.7468044953019272, -0.9711489593469704, 0.45125174974371784], [-0.6572705212198163, -0.44159888848993867, 0.2686131969270424], [0.15447353312067552, 1.354631205193985, -0.48514083810772696], [-0.07305386001703344, 0.47530584739632936, -0.25063962130949347], [0.19990182354951233, 0.41258566589131557, 0.4907044593964056], [0.015186127632854768, -0.898644089552187, -0.3019055944965682], [0.1598519894607754, -2.057117532475417, -1.3011154995637566], [-0.10464681629035251, 2.1456151032153654, 1.2337406094918935], [0.5617392842832686, -0.52591181812032, -0.1520230246325755], [0.787796632513057, -2.546078752777474, 2.9247432408289145], [-0.3233868967395358, -0.09895310253194636, 0.002440647478894665], [-0.4245147117237599, 2.5729732026858025, -2.5687365245883442], [-0.5347841245557342, 2.521807834341984, 1.7984329928379759], [-0.11601429629513992, -1.2851401442812218, -0.004894165439461036], [0.6739527122545372, -0.9717213662137714, -1.7983506009404817], [-2.6201664142872754, 2.7024108736489896, 0.2423579346866419], [2.170649230806591, 1.3028283837485017, -0.2959343501360767], [0.24518657862008317, -3.8920674815658973, 0.3104049691854303], [-0.49903037745896445, 0.344535162260001, -1.2021151301011426], [0.19160712767968807, -0.09018747192170862, -0.6219417428574897], [0.17963471769066788, -0.21457885598416687, 1.4295644677570152], [2.5074673077623575, 0.6283379559524244, -1.146010584323337], [-2.3927604407879786, -1.1673327401116713, 0.5167663174984779], [0.10971912168502705, 0.29307361672676935, 0.7339687049554823], [-1.3771372024568396, 0.8300246481865976, 1.8517535597636132], [0.41995627158450893, -1.1370038490025376, -0.9750864247640556], [0.35414682756503324, 0.15626143729629688, -0.21385901098500815], [-1.5676966521136555, 2.8138827745428117, 3.606644602983801], [1.6007271301774635, -2.588857493239528, -3.3974645844933247], [0.06760168461075465, -0.249332625630298, -0.3144100826867738], [-0.6529167598996033, 0.3041084936506202, -1.1002917540454422], [0.7707068184065233, -0.5207298014095085, 0.522512068244775], [0.47727458010487184, 0.022915484993399973, 0.7728793626509723], [-1.9093151412023668, 0.7141903131412475, 1.8729803144074806], [-0.5905807848218514, -0.861168785439357, -0.3789316112559474], [1.949704516637092, -0.08503667740363183, -1.4101763533519625], [-2.479306624482015, -1.8414328904985662, 0.6361348313047581], [0.13602685455488428, -0.0031774001627023155, 0.49825849547191475], [2.1483773999892457, 1.7529439925899328, -0.9342807534262021], [-1.5847734569732164, -1.0028785127135034, 2.225405151314888], [0.6500980897221745, 1.1125074369528527, -1.5814517625795081], [0.8860988390548002, -0.3264870002931417, -0.5152008714460906], [-0.17454073021770541, 0.7719036691280161, 0.7162934747351751], [0.07695403225946336, -0.3845897664059614, -1.031724349667744], [0.09846482212890255, -0.30731830852036296, 0.46110408611774584], [-0.3469210581548031, -1.2411515438507024, 0.08892861045631234], [0.4257098278789897, 1.1143677592699557, -2.2376425163005864], [0.46669372590036995, 0.23937881712988257, 2.1325364735920957], [2.090269430177637, -0.6513209589376129, 1.4357265144064402], [-1.5348396306761511, -0.7669167911217961, 1.0666281592956273], [-0.4730465748387287, 1.2567106032301092, -2.8685302846596694], [-0.8215079278351053, -0.5380320998832636, -2.4384359069092976], [-0.340798472887862, 0.015153517787109744, 0.23842610660991168], [1.1734817775141237, 0.8229736363273682, 2.044667683122497], [-0.9300050475878254, -1.4334238776922636, -0.94321810609648], [-0.05781179262219585, 1.0551973676222393, 0.3636865083701495], [1.2412426085795116, 0.48101690681736575, 0.6587969395312855], [-0.6334202351031113, -0.6182948172894627, 0.47850612215162536], [0.35900101125213135, 0.4158097909327283, -0.23453157170783656], [0.2659350266169193, 1.8671391625167167E-4, 0.41748364737655524], [1.2138494708705614, 0.7467264398200907, 0.24179376700959043], [-1.0743383063348093, -1.0474178379325358, 0.18869826005658152], [-0.345972250408924, 0.32972023180743537, -0.4724177945683792], [0.49540079755356775, -0.29654014740344103, 1.7727874306390314], [-0.23062185935096002, -0.04792823405543327, -0.6174145249109734], [0.007474115934939889, 0.27297693200326795, -1.1782431619061495], [-1.640691536877746, 2.0244036127546123, -1.0690175243229554], [0.8698806444954407, -2.1627352722315023, 0.5854204501893279], [0.9348921880339212, 0.24570868306525612, 0.20917568207481876], [-0.04639661204517505, 1.111258549243469, -1.111653163068309], [0.13415439027394005, -0.12626558290966552, -0.3923389411860617], [0.12410995068628114, -0.8014910331597033, 1.3204429041496029], [0.037608475437674434, -0.4320834916125048, -1.2756260483284851], [0.22271397175779212, 0.124167625014527, 0.17405505166405613], [-0.11962002591441998, 0.11025423537717277, 0.7946394964207225], [2.811623501985211, 3.2886552428132583, -3.033461517780171], [-1.970558339534408, -0.6717151217752245, 2.953354911337646], [-0.6946894519290978, -2.409000317425626, -0.17552683113823972], [-1.961772761412145, -1.1452256930893145, -0.4233295693245425], [1.1074468398804536, 0.558803530883085, 0.9313363271947033], [0.8019073290628311, 0.6930849781357923, -0.9559888502080612], [-1.7051523556277135, 0.07701864485276134, -0.4683198817719635], [2.609559541588828, -0.4166393472480239, 0.7067793787824386], [-0.8524569263832733, 0.4602671578958324, -0.11187822304093749], [0.8429471668461943, 1.77309531615072, -0.31653709456681806], [-0.7964087540090163, -0.4834626452482424, -0.09833429601760932], [0.05628624159385825, -1.1963433608609, 0.4583938263317566], [5.105869251864225, -0.3677627390882773, 0.7983167768983527], [-3.9798235252283987, -0.0540169952802452, 0.9560061958706915], [-1.049963313923537, 0.3142041029430386, -2.0557905892841966], [-1.0469018044692835, 1.67731690352169, -1.3724625463779654], [-1.749232020787042, -0.3868685528340211, -0.6175749722903039], [2.7827950106936012, -1.178893624254787, 2.053032628925974], [0.9077592352644259, -0.1908508567890056, -2.7249992628093382], [-0.22776112594165268, 0.9037740692751074, 1.8691816142914384], [-0.9836118179468634, -0.6073453677540662, 0.8464943548540971], [0.5109338384390292, 0.6805830917949812, 1.0738829826907632], [-0.157525936102048, -0.20335751318704004, -0.07326287525172893], [-1.32290598824311, -0.31217032399963224, -1.1348573232520343], [0.5115279273841179, -1.7043761372250064, -0.4132660495079903], [-0.567762565631651, -0.14334238776922636, 0.35633888567994126], [-0.05022002973046574, 1.8714192047707512, 0.02523577091930277], [-0.5468133415898687, 2.6787600626525334, -1.0189059049839293], [0.1783082081410133, -0.3023496434599046, -0.1560415810224574], [0.29178526763490154, -2.3826088917335775, 1.1535386019049005], [-0.006185289837349722, -0.5586560927507271, -0.016099983868533754], [0.2991419967979907, 0.5571730385958339, -0.2296067044455199], [-0.13788934507981607, 0.3420018282328412, 0.29287761073904667], [-0.637934443802655, 1.0448246613693013, -0.6283336195367667], [0.9565222293339439, -0.78913658495125, 1.2238579182082623], [-0.12782062156447468, 0.23707271128318008, -0.3131056888569728], [-2.5682768645286402, -2.8214368106183207, 0.7356859255558851], [0.16282069961995652, 0.5447101799959411, -0.7286132316183677], [2.0577853404866846, 2.3117735419669634, -0.07898867848600118], [-0.3431240926050237, 1.7755800823225147, 0.6270587133334374], [-0.5880049539212472, -1.3937890385819574, -0.25229526480755854], [1.0008403973544395, -0.5682959447575336, -0.4530990628138481], [-0.9758886616607084, -0.28690593273698944, -0.47022790466129993], [0.6718582234919247, -0.34479491355789027, 0.4123549685783321], [0.2929565335040146, 0.4342616731973087, 0.021111449351532405], [-2.785383850841178, 0.8760903917170991, 2.0135018637914497], [2.0914706173147875, 0.4213296144232654, -2.785943248461006], [0.9975056937137584, -1.077013874795538, 0.6334072258561385], [-3.0873458187412948, -2.751967431783845, 5.750260618581021], [3.723909955196153, 1.204708306664377, -2.6374773855923457], [-0.7959837852745731, 1.4511771633944075, -3.0162069198786496], [-0.4604406145221357, -1.540286168742075, 0.8082818600794778], [0.09769814384064192, 1.0045913968982485, -0.4913332396667551], [0.7802512692688629, 0.1365754111355685, 0.01901778450789488], [-3.309578448361095, 1.113647914270797, 0.3286708192183004], [0.09966731019075024, -0.32357813267003516, -1.043736221039248], [3.043660767406806, -0.6215601382796225, 0.8415898687453708], [-1.6233415378317575, 1.296601290864213, -2.242026632530403], [-0.42605413928220176, -0.15529918666187925, 0.21185558695120493], [1.8294513740366651, -1.398533077311353, 1.8320098592746392], [2.1651072915962, -3.0506684151094596, -1.9851200233125708], [-2.163962477862598, 2.85337017552076, 2.0599231934058726], [8.26395068281201E-4, -0.004754879768539478, -0.10221582167271162], [-1.3046193234150834, -1.2045435228693888, 0.24082067533602883], [-0.40135088020565013, -0.1650387762288101, -0.09809405859017924], [1.5869156463080625, 1.20185060874603, -0.022723641964708514], [0.2361785423745865, 0.9534000100604844, 1.7382348706794124], [0.02241848839488442, 0.05403217273504674, 0.17065356722224825], [-0.3699079639140834, -1.1149314933054415, -1.8689734663398743], [0.7486041077998241, 0.6313474284187868, -4.494478008301634], [-0.7057039476993581, -1.3178453911707109, 0.4752277919144928], [0.03206289363813132, 0.6023975174887644, 4.190386860313644], [0.30368612676557166, -1.6633102809476976, -0.5362281509697093], [-0.4713466999009563, 1.205050883501326, 0.7837290746262443], [0.46124285141878846, 0.5139866750619674, -0.20366713326499142], [2.09412016728157, -0.9238039731974821, -0.12114774515058636], [-0.2046410922216845, 0.3059670814014602, 0.5908713246709094], [-1.8797668049115976, 0.527043622606949, -0.5634391592210409], [-0.5756374964658212, 0.37063431353672854, -0.5792323850459573], [1.0475002298300298, -0.789509516697802, 0.9863914603833739], [-0.35921783203501045, 0.25382081583589616, -0.3321395181028008], [-2.3117215049790723, 2.2230504776128206, -1.0517022166022276], [2.4814531502325186, -2.8687167505329456, 1.4106360134116664], [-0.36098145228294937, 0.8825863423721582, -0.5663142028020183], [-4.89360170542555, -0.7025947376728713, 2.4137877203115976], [4.874521476532186, 0.3403830442678656, -2.2536959270649577], [-0.06704055242466345, 0.2928914872691509, -0.267752852060578], [-0.8205409071434643, -0.03787685620272223, 1.752319548735241], [0.09674369875440797, -0.12923559399354392, -0.9772459597615317], [0.840132833084423, 0.1744318861847001, -0.7079372017630131], [1.3064796457321863, -2.277962509084791, -0.828970899181805], [-0.43471699684135484, -0.34475545217540626, 0.011439074227294094], [-0.7994312357223515, 2.700732680789505, 0.6155672118408431], [2.098270117065877, -0.6860860032644537, 0.2736399699573123], [-1.6576729405928399, 0.6894467253990803, -0.7238431743950267], [-0.6443740210541653, 0.33528125124671954, 0.2843942807881175], [-0.015358847068496289, 0.0692889839431201, 0.3664540088428188], [0.42045799487609126, 0.19356501934908665, -0.15254729728557725], [-0.7010162823735111, -0.3397208735969527, -0.6431381425917542], [0.02247386442283175, -0.5207124557468782, 1.9666208741173226], [-0.009220520612718186, 0.11065925659959099, -1.1467130836598654], [0.009689634058555488, 0.46745259864044697, -0.687464983443565], [0.20046599122656383, 0.544233174273607, -3.5253368094041244], [-0.3105602128659718, 0.4885015602423536, 1.2165684034878659], [-0.04534503124821122, -1.1066879671403766, 2.3243795022835565], [-0.6937050855748266, -0.5000277530602085, 1.3157942665646742], [0.6409352434377021, 0.07508113433695336, -0.5564531935966752], [0.009247146204855745, 0.4070484967381481, -0.8943076738946043]] | null | [] | null | null | null | -25.577143 | null | 7.083116 | 1.935024 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 7909966326038008448746983488507389364669254176305278776500485537919305036580853467030570496926589575401352426623217601316819082599537748374521044022138562 | PO_7909966326038008448746983 | null | null | null | [
"water_90k_train_51606"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 2881518847789633102959892450015587121442666517233532011508725541543906012415064401436157227914882958587664835723654420961872569810356688278172344357889673 | CO_2881518847789633102959892 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
0.603441,
4.33883,
6.502957769470215
],
[
0.402591,
3.37438,
6.297727769470215
],
[
0.545179,
4.75006,
5.5648
],
[
8.195647769470215,
0.685972,
11.430557769470214
],
[
7.407027769470215,
1.2003,
11.032477769470216
],
[
8.633357769470216,
0.194016,
10.670827769470215
],
[
5.7987,
8.214147769470216,
1.65127
],
[
5.02386,
8.721377769470216,
1.97411
],
[
6.28606,
8.774087769470215,
0.920925
],
[
6.320807769470215,
3.48643,
2.35779
],
[
6.291507769470215,
3.50804,
3.38166
],
[
5.91896,
2.61912,
2.08856
],
[
8.593847769470216,
11.143007769470215,
0.66828
],
[
7.933227769470215,
11.266357769470215,
1.5032
],
[
8.671517769470215,
12.006980769470214,
0.14867
],
[
10.750227769470214,
1.75111,
0.426388
],
[
9.754047769470215,
1.59162,
0.374853
],
[
11.086317769470215,
1.69705,
11.889160769470214
],
[
7.780837769470215,
4.75737,
10.663397769470215
],
[
6.854447769470215,
4.44591,
10.294367769470215
],
[
8.102257769470214,
4.26492,
11.504492769470215
],
[
2.90069,
11.928575769470214,
3.76987
],
[
3.37929,
11.620939769470215,
2.8893
],
[
1.90273,
11.775236769470215,
3.67373
],
[
10.565687769470214,
11.576403769470215,
10.308757769470215
],
[
11.046527769470215,
11.028667769470214,
11.015817769470214
],
[
10.308077769470215,
11.008697769470215,
9.497267769470215
],
[
4.86851,
11.937147769470215,
8.141937769470214
],
[
3.94379,
11.754003769470215,
8.506487769470215
],
[
4.78385,
12.336890769470214,
7.222267769470215
],
[
12.320732769470215,
8.553057769470215,
11.342937769470215
],
[
0.809882,
8.609047769470216,
11.691384769470215
],
[
11.647273769470214,
9.047207769470216,
11.909331769470215
],
[
6.952117769470215,
9.778877769470215,
6.495167769470215
],
[
6.954997769470215,
10.492147769470215,
7.222567769470215
],
[
6.03203,
9.631277769470215,
6.08499
],
[
4.81164,
1.401,
1.99009
],
[
3.90975,
1.58502,
1.51513
],
[
4.85664,
0.367181,
2.08457
],
[
0.816581,
4.04796,
11.456913769470216
],
[
0.201931,
3.39206,
10.964067769470216
],
[
0.385563,
4.12291,
12.367546169470215
],
[
11.015127769470215,
6.301027769470215,
0.420608
],
[
11.314247769470215,
6.8653477694702145,
12.089955769470215
],
[
10.175917769470214,
6.662227769470215,
0.861751
],
[
8.438807769470216,
3.1119,
4.67912
],
[
8.424797769470214,
4.10889,
4.49888
],
[
8.761327769470215,
2.98446,
5.66743
],
[
11.693194769470216,
1.78588,
10.239087769470215
],
[
12.310269769470215,
1.88095,
9.463717769470215
],
[
11.032747769470214,
1.00744,
10.106027769470215
],
[
3.67559,
4.68438,
3.813
],
[
4.02903,
4.98177,
2.86857
],
[
2.93642,
4.008,
3.63504
],
[
12.431307469470214,
11.357567769470215,
3.44842
],
[
11.838701769470214,
10.558857769470215,
3.6669
],
[
11.983313769470215,
12.268266769470214,
3.70448
],
[
4.84463,
0.740483,
5.67669
],
[
4.00574,
0.378924,
5.2132
],
[
4.71714,
1.72048,
5.88218
],
[
1.48129,
11.340917769470215,
12.285658769470215
],
[
0.503668,
11.190637769470214,
0.116075
],
[
1.96828,
10.426887769470214,
12.278060769470216
],
[
11.510851769470214,
10.644047769470214,
0.808174
],
[
10.507067769470215,
10.823287769470214,
0.776617
],
[
11.867765769470214,
10.619057769470215,
1.77383
],
[
8.554417769470215,
9.135667769470215,
4.33955
],
[
9.552367769470216,
9.337067769470215,
4.39497
],
[
8.096337769470214,
9.198427769470214,
5.29348
],
[
5.97841,
1.32852,
9.914837769470214
],
[
5.70851,
2.32446,
9.826617769470214
],
[
5.54772,
0.686513,
9.221397769470215
],
[
2.02345,
6.21346,
0.523235
],
[
1.60192,
5.96387,
12.096200769470215
],
[
2.96703,
5.761,
0.71623
],
[
11.826145769470214,
0.245089,
6.837157769470215
],
[
0.089207,
0.484107,
6.10923
],
[
12.182888769470214,
12.054628769470215,
7.531067769470215
],
[
9.280797769470215,
6.14573,
4.38546
],
[
8.677587769470215,
6.622687769470215,
3.71714
],
[
9.547557769470215,
6.740827769470215,
5.17207
],
[
10.540997769470215,
1.3638,
3.46305
],
[
9.919247769470214,
2.03109,
3.86951
],
[
10.542777769470215,
1.43448,
2.45872
],
[
6.9608577694702145,
11.179847769470214,
2.79626
],
[
7.221737769470215,
11.870992769470215,
3.47382
],
[
7.146727769470215,
10.279717769470215,
3.24605
],
[
7.457377769470215,
0.648572,
5.07186
],
[
7.822267769470215,
1.62427,
5.04465
],
[
6.399687769470215,
0.694946,
5.15064
],
[
8.783217769470214,
7.243697769470215,
1.72237
],
[
9.004887769470216,
7.874297769470215,
2.48698
],
[
7.8211477694702145,
7.199097769470215,
1.47764
],
[
2.60112,
7.407157769470214,
5.00371
],
[
1.7463,
7.3649977694702145,
4.41388
],
[
3.2806,
6.696847769470215,
4.73467
],
[
4.00022,
7.973577769470215,
9.840617769470215
],
[
4.96123,
8.095257769470216,
9.554987769470214
],
[
3.78358,
6.997297769470215,
9.982967769470214
],
[
7.568897769470214,
7.370277769470214,
7.610417769470215
],
[
7.460477769470215,
7.1604877694702145,
8.594917769470214
],
[
7.169347769470215,
8.210767769470216,
7.322037769470215
],
[
2.83914,
5.20664,
7.539527769470215
],
[
1.95995,
4.78997,
7.251647769470215
],
[
3.55287,
4.90559,
6.823907769470215
],
[
7.064317769470215,
4.50873,
7.036997769470215
],
[
7.3800577694702145,
5.44637,
7.066587769470215
],
[
7.843137769470215,
3.89109,
7.337667769470215
],
[
7.6208377694702145,
11.198517769470214,
8.753107769470216
],
[
8.203287769470215,
12.014230769470215,
8.472707769470215
],
[
6.673637769470215,
11.462959769470215,
8.759937769470215
],
[
9.924017769470215,
9.649817769470214,
8.295637769470215
],
[
9.826327769470215,
8.826267769470215,
7.655827769470215
],
[
8.940677769470215,
9.970227769470215,
8.431147769470215
],
[
9.365727769470215,
0.451115,
7.396307769470215
],
[
10.352957769470216,
0.262115,
7.312857769470215
],
[
8.836947769470214,
0.0822702,
6.610607769470215
],
[
10.160657769470214,
7.592767769470215,
6.598487769470215
],
[
9.256137769470214,
7.238107769470215,
7.042657769470215
],
[
10.965547769470215,
7.144247769470215,
7.079867769470215
],
[
4.57675,
9.641597769470215,
5.20239
],
[
3.85186,
8.974137769470214,
4.97872
],
[
4.19263,
10.552467769470216,
4.9498
],
[
12.043206769470215,
6.261257769470215,
7.878287769470215
],
[
0.383157,
6.836587769470214,
8.338537769470214
],
[
0.0173392,
5.43505,
7.4424877694702145
],
[
0.554988,
6.921117769470215,
3.08063
],
[
0.133286,
6.0305377694702145,
3.31286
],
[
1.11201,
6.849167769470215,
2.25697
],
[
4.67505,
11.251907769470215,
1.40047
],
[
5.63581,
11.322127769470216,
1.75921
],
[
4.68645,
10.982157769470215,
0.408778
],
[
10.534417769470215,
4.60829,
9.313557769470215
],
[
10.998507769470216,
5.42624,
8.952707769470216
],
[
9.852057769470214,
4.78107,
10.030337769470215
],
[
1.71551,
8.112207769470215,
7.988747769470215
],
[
2.11115,
7.782287769470215,
7.087737769470215
],
[
2.46114,
8.265377769470215,
8.642537769470215
],
[
8.559657769470215,
4.3557,
1.02637
],
[
7.699767769470215,
4.03299,
1.55903
],
[
8.899187769470215,
5.17797,
1.49623
],
[
5.0048,
10.851647769470215,
10.901847769470216
],
[
4.34011,
10.396857769470214,
10.246907769470216
],
[
5.05602,
11.827669769470216,
10.609787769470215
],
[
0.598968,
2.01349,
4.93108
],
[
12.186422769470214,
2.27729,
4.42753
],
[
1.35584,
2.11364,
4.2796
],
[
2.39635,
11.522335769470216,
9.216777769470214
],
[
1.57302,
11.174457769470214,
8.686767769470215
],
[
2.01252,
11.712166769470215,
10.143417769470215
],
[
9.220407769470215,
3.15083,
7.329747769470215
],
[
9.127847769470215,
2.13153,
7.6064577694702145
],
[
10.001347769470215,
3.58951,
7.735757769470215
],
[
0.228379,
10.472297769470215,
8.169597769470215
],
[
11.664736769470215,
10.303857769470214,
8.135047769470216
],
[
0.684753,
9.574027769470215,
8.190847769470214
],
[
11.252027769470216,
8.889127769470214,
4.45083
],
[
11.963080769470215,
8.316547769470215,
4.00811
],
[
11.158867769470215,
8.509287769470214,
5.43649
],
[
2.68458,
8.821407769470214,
12.178377769470215
],
[
2.64503,
7.976237769470215,
0.307471
],
[
3.12123,
8.543787769470214,
11.321157769470215
],
[
1.96756,
2.97859,
2.49685
],
[
0.991322,
3.23899,
2.42323
],
[
2.28263,
2.6013,
1.60634
],
[
2.91476,
5.2476,
10.236047769470215
],
[
2.83578,
5.259,
9.253857769470216
],
[
2.16261,
4.79184,
10.733437769470214
],
[
2.51396,
1.25081,
0.492954
],
[
2.14425,
0.331017,
0.750154
],
[
2.37327,
1.43084,
11.951996769470215
],
[
5.48837,
4.18292,
9.643477769470215
],
[
5.806,
4.22026,
8.676827769470215
],
[
4.50737,
4.49475,
9.829657769470215
],
[
6.842607769470215,
7.2010977694702145,
10.197277769470215
],
[
7.037097769470215,
7.930597769470215,
10.856057769470215
],
[
7.331857769470215,
6.345487769470215,
10.489497769470216
],
[
4.79211,
5.6611,
1.42773
],
[
5.46378,
4.88687,
1.66133
],
[
5.23786,
6.590867769470215,
1.53571
],
[
11.811939769470214,
4.08526,
1.53817
],
[
11.190637769470214,
3.39245,
1.13918
],
[
11.544413769470214,
4.97607,
1.18373
],
[
6.927687769470215,
9.261097769470215,
11.940754769470216
],
[
7.667927769470215,
9.922677769470216,
12.145526769470214
],
[
6.137397769470215,
9.871347769470216,
11.677608769470215
],
[
11.644715769470215,
4.60021,
4.20389
],
[
10.677167769470215,
4.93164,
4.28442
],
[
11.684437769470215,
4.23239,
3.23415
],
[
4.8651,
3.48838,
5.93813
],
[
4.6084,
4.02406,
5.09381
],
[
5.62569,
4.00544,
6.319327769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7078595413157958041871286916280129885526399195499351772091396912646531478485945863078611220118556667013825290645966978343785700163000396629089545162868454 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.29576479628386526, 0.3126919948032395, -1.5256377566507608], [-0.10915712221580433, -1.4772346850808222, 0.5755160768274089], [-0.18021926652131, 0.48948592659662493, 0.8608262086024079], [-0.41362510472443814, 1.036399005746618, 0.008646465907967384], [-0.1620726679190235, -0.11685772914053975, 0.3815985068853608], [0.8051422951433879, -0.7568476339648889, -0.44124330240601684], [3.0769470939944115, -0.6102334205820164, -1.9749121008546207], [-2.49515622371048, 1.558277957305386, 1.2056406360307574], [-0.6010532286349137, -1.3448178965608755, 0.9121520243255573], [1.390436989278646, 2.931230518652658, 2.1031832760059186], [0.27145094733336456, 0.17409191119714557, -0.8580509025815549], [-1.4363596310924471, -2.5590576448406193, -1.1915733036375589], [-2.3430130803641895, -0.5649959324421132, 4.230082409243156], [2.7986793012473266, -0.6596598862471444, -3.355232232404126], [-0.2702844515214748, 0.841650578564577, -0.7678274384098883], [0.2781069117261883, -0.05165841880408595, -1.8913537075486588], [-0.665817596480912, -0.0057935380468436964, 0.3408223231739787], [0.2078855984166879, 0.2365280574765877, 1.6117242802850933], [-0.15456893426514232, -0.4306902012617235, -0.06741608602061012], [1.4149984475631947, 0.32523637801749483, 0.9748349126559158], [-0.5948304721662825, 0.2680364536445839, -0.39951831094875573], [1.6962280122044084, -1.113730306168291, -2.415452903924109], [-1.0565026287351715, 0.9059726320135018, 2.346499558552886], [-0.5736037175224149, -0.011585037978328327, 0.17080707633652667], [-0.2329704620711068, 0.19428659891450842, -0.3916143261296796], [0.007486648176190302, -0.007888113537769314, -0.05936076029508441], [0.12056666545247029, -0.07221389630415966, 0.40854499378157993], [1.09258160700626, -0.06449247458426784, 0.9736554075970533], [-1.1654160443910198, -0.34421990484169485, 0.49795928279154156], [0.23036384261933382, 0.5443849488216225, -1.4117851635609258], [-1.626641550147178, -0.786994395616404, -1.1746396004946984], [1.7230053788899817, 0.26169661395319793, 0.7494323631904224], [-0.057569820628502744, 0.4760126831485153, 0.5681962071974093], [0.7614312253149539, -0.40616560251026435, 0.18099505128245158], [-0.0877963723281175, -0.038528315926960884, -0.06439056881631464], [-0.6528560500803972, 0.2754391488136434, -0.31876687949794713], [-1.6978628409073169, -2.034026119098789, -0.5659672895494118], [1.383420668744677, 0.09780612059051573, 0.5562016814885353], [0.2700199301663622, 1.9760872694978258, -0.17134565916119845], [-1.1615696437027438, -1.1625063094847818, -0.5760711380315795], [0.7247538216831191, 0.46200606057452304, -0.42318299847531626], [0.3103598704625915, 0.5864004801279417, 0.9529880505730141], [0.15893223569980208, -0.9049752564122577, 0.6592609360066468], [0.395994539585404, 0.8429645125088245, -0.9611058206840088], [-0.5552563428751823, 0.46879255107864004, 0.1537250677781767], [1.1242114228126685, -0.10741475040458759, 2.6429456057365575], [-0.07229021721973311, 0.279101251836472, -0.3658807346928864], [-0.6341183980239822, 0.21549080419695654, -2.055591114163948], [-1.5457283703923415, -0.8389880193508212, 1.5126632010032732], [0.904797463370297, 0.13568861413359282, -1.4532152787534711], [0.7294328141776508, 0.4876299406951794, 0.03801132845226387], [1.0760902182604728, 1.0604877947244902, -2.8594975308449246], [-0.6957865650904663, -0.4352720580455254, 2.6804599375903058], [-0.2129769840402558, -0.32818297245682226, 0.08167161885334762], [-0.8948974264240356, 2.2798792048054426, 0.3469097834740934], [-0.026111379968881878, -0.010889953912574392, 0.49414757342852633], [0.8568887431853228, -2.3149217797343686, -0.6285200854100428], [-0.8790044630389947, -1.3451431277351942, -0.33788006515030883], [0.4810689438052568, 0.07191771911474676, -0.13734339034852638], [0.11519384645272525, 1.379565595225086, 0.1817730042514219], [0.11440418516147945, -1.8468447372392296, -0.1238900944124417], [0.29952490230055523, 0.23358710037761507, -0.004125388326022136], [-0.30416269884633995, 1.212275351986859, -0.003218535401630145], [0.1377922093690862, -0.28919165743010133, 0.5633914586488076], [-0.10443780105565702, 0.040599301316709246, 0.2005713661270431], [-0.38456374791201586, 0.3025890136042032, -0.9173904144399172], [-1.8726464104018468, 0.11821502724136317, 2.8676196373715768], [0.1761764262037456, -0.18079774437003154, 0.025870188530007127], [1.3647523993387833, 0.043570136319562615, -3.280697920081594], [-0.7661102178094855, 0.13556155715482565, -0.7705723895211383], [0.16601923980898955, -1.4594987450413086, -0.12740822843543856], [0.49087791602270897, 1.4988170258086113, 0.7879353978140996], [4.180434786379492, -0.4949628195721519, 3.0571079923609705], [-0.3768852567071341, -0.8296647256870183, -1.4757733130042168], [-3.5241529679296044, 1.5417692228969686, -1.1202913030582138], [1.4777073543874988, 1.3701642460794465, -2.2369356805484], [-1.5113102393181073, -0.31113869071469336, 1.5237297337614242], [0.8292614390308631, -1.0900621495092044, 0.6204890436121995], [-0.2172431497641857, -0.680916995800615, -0.12407959577667807], [0.263508368414936, 0.07122952994988838, 0.3886208984012503], [-0.009263104214475648, 0.19226539557650912, -0.20699099586652858], [1.4004757915259498, -0.9146931639009007, 0.10158877596862517], [-1.3299439908553667, 0.9870245770693808, 0.7692584555768907], [0.06317637243219147, -0.04202962465720634, -1.0339879586410021], [0.10902876431233988, -1.4713978696057155, -0.16798537066813757], [0.28401874719217085, 1.5665214834704508, 0.9255515487074879], [-0.10158964325175668, 0.03615126632010033, -0.46403116668661415], [-3.0807674761887416, 2.043843764147556, 0.19153731138760097], [-0.42653114500453587, -1.9275541054581597, -0.3577165649343553], [3.4703900866068933, -0.5461021694220252, -0.0015350477786277151], [2.483712422790119, -0.7040777918277645, 0.3372989854521928], [-0.39207095069842307, 0.5137741906947458, 0.026911752206801927], [-2.2147158867189463, 0.4641916140659447, -0.31617326929314693], [-1.2090100309966991, 0.011404122717093977, -1.0042228015673542], [1.5599344680865828, -0.036131101987292566, 0.9134139212819139], [-0.3320627635456616, 0.026891934787246774, 0.014704612038236779], [-0.8489791210258918, 0.9451261289858165, -0.036689111954110315], [0.7752166906904093, -0.17464870696757923, 0.012304839613330489], [-0.10642387942682993, -0.9099708072497932, 0.17825877300251686], [2.7285768057268442, -4.446907528537952, -0.28814137755783475], [-0.6700022375904793, 0.38517995257695836, 1.0735924428417052], [-1.829078442290113, 3.784021349041565, -0.9517434992792877], [3.4296928256604797, -1.186438987498981, -2.611649693935783], [-0.970259994137166, -0.042389763977568586, 0.0021586763871760044], [-2.0876242166265113, 1.1497745931141188, 2.710897239090879], [-0.23706750758439096, -2.551659719728783, 0.638381094615386], [0.525287374265628, 2.6458033036549042, 0.074721211837374], [-0.8295346332172908, 0.6111223857918209, -0.5690027805097196], [3.9724819735201113, 1.0501150884715522, -0.6908083599155613], [-0.760910855436044, -1.5921887277476832, 0.4172447108738225], [-3.2233618322570354, 0.6493088620724945, 0.22822859154954006], [-3.2024039353839377, -1.2923472671041243, -1.502706790653463], [1.266328773158628, 1.8936476714315202, 1.4072536091987518], [2.149921163963345, 0.0507286912871002, 0.2643544031097304], [-2.83071240370989, 0.3042524626504519, 1.1083661599998613], [1.6428163805499616, -0.0892534079890653, -0.7005436130668347], [0.07819381349596627, 0.0329595343036497, -0.4502717198051041], [-2.865776660717104, -2.313247923290542, 2.621354592177453], [3.298403505211504, 1.606052248604975, -1.9199133410694988], [-0.7628058690784075, 0.37971953798093017, -0.5647877844905492], [-0.7043856773394529, 1.0190576795319446, -0.3918623691052934], [-0.15863952764291525, -1.0481290101003793, 0.2163225287200809], [0.6406533764199592, -0.058074579411045366, 0.20654564597849484], [3.8285650106762557, 3.435464594900722, 2.74869343796237], [-3.709981388103998, -2.3482211155689465, -2.2930749176514666], [-0.17580522902345655, -0.2891266111952376, -0.34212281422968777], [-0.6301419048659788, 0.7475113310541133, 1.871397522692463], [-0.33257229238542757, -0.40600255328153917, 0.15690409409675063], [0.9784428104830247, -0.23562955215233655, -1.8630369133046436], [0.5145677547600834, -0.5190385993030513, -0.7139257917861349], [-0.4298060061091424, -0.2825682161547094, 0.1399248585894854], [-0.2805309680787771, 0.3361693491733924, 0.7294198049306779], [0.1160945199848052, -1.7782599871989009, -0.32781697897532236], [0.513574715574497, 1.084069223070425, -0.2977348299171051], [-0.7628275511566955, 0.4983842515259847, 0.6639702834107817], [-0.08531160615632258, -0.6748633595426295, -2.437863500042497], [-0.8358050902581555, 0.5133535583759603, 1.4219757403562452], [1.0113908966493383, 0.14522179031522273, 1.0617540280965043], [-3.637654311351175, -1.5479486152090238, 2.1750160013737765], [2.8424120531540487, 0.5254174667353555, -2.198601766135369], [0.6738226197848097, 0.7937158398856574, -0.1034612402495694], [-1.7729738965123076, -0.10655093640559711, -1.6448414866620527], [1.2797803345284495, 0.31540572372175474, 1.5215311710230297], [0.4622315541887173, -0.18819610312343346, 0.599760976768954], [-1.597591901657031, 0.2918039142222291, -0.4166861805371258], [0.3627767283651886, -0.5331276137745375, 0.9365833901403784], [1.33614506524571, -0.09248403765396444, -0.5266013082098756], [-2.0052626740420427, -0.28535349593157483, 0.20527681075708612], [1.4599020316974638, 0.262812373701894, 0.1363486165966769], [0.834790368994281, 0.05717867593618878, 0.020590125461177805], [-3.0580099668177474, -4.967711049013639, -0.9710665674494764], [0.7820942459233355, 3.1783585105626413, -0.8771744956314949], [2.6326379457184834, 1.3469644223113788, 1.8615278406558047], [-1.1054824435875685, 0.6981759301177944, -0.05169831382813571], [-0.037992898685719145, 0.02076384227242057, 0.06890391023272675], [0.89578639163384, -1.1533477996159671, -0.07445885869009025], [0.3479054245090744, -1.457031324532144, 3.7655699004185506], [0.15154341706084684, -0.04858693559382009, -0.8203544412701882], [-0.37110004457835294, 1.6376690551644109, -3.3434024904902406], [-0.747784525240541, -0.3595478332665525, 1.4030039218543207], [-0.3257307294024593, 0.3342630608503191, 0.2244038729395521], [0.9098754061053262, 0.0758768666101198, -1.7629481035119763], [-0.1932671075934107, 0.3485389748366472, 0.5865132269350387], [-0.32581919228187395, 0.2196728434571293, -0.2205097716790428], [0.1337506699762191, -0.45018932790761007, -0.16936174899785433], [2.1452681899627586, 0.984830350746644, 3.1880590723886537], [-0.8850537628813228, -0.2123048396133305, -3.52564903133147], [-1.1446055856502801, -0.7835859729095441, 0.015092894696216738], [0.22239437792382824, 0.3539148293273525, 0.6815284304083342], [0.052680511974578195, 0.16413636813046714, -0.5334008079609653], [-0.10064777377092972, 0.006763941142697563, -0.3497497020882443], [-1.97408818187968, -0.24366753221523194, 0.70620263549998], [-0.5170568573475359, 0.3746658791735832, -0.23110233420582016], [2.1439716016811414, -0.4265935893900051, -0.7621163789888519], [0.3238855845401578, -1.5168912062694162, -1.033549980659586], [0.02506309484781783, 1.5511315443016895, 1.2163472462893292], [-0.4781548724833612, 0.05201704037896804, -0.2691058137457438], [2.1309450090457633, -1.0048645910846763, 1.1288297054879943], [-1.7325108020114028, 1.9190894220945582, -0.8109400828775761], [-0.5703383965322552, -1.08563900553847, -0.3131230345196032], [1.1201872290824317, -2.226588992789408, 1.497750267556846], [-0.3205643237880152, -0.9562837264727768, -0.2785644035780633], [-0.6329128744711741, 2.7522753172955334, -1.0700018906772268], [-1.1181447773077102, 1.5926744063013323, -0.18730757155519479], [1.1434997996575966, -0.1460981799196202, 0.40641884918466714], [0.2449155526414842, -1.1354167208718624, -0.3808136156513383], [-1.3703637211996953, -0.42712610123275624, -2.792369816465544], [0.64933488056644, 0.3468009394410881, 0.8899539125743912], [0.6687533498810955, 0.43258998496131046, 1.3770678198063184], [-1.867577140498133, 0.49787689089404746, -2.2269272332106995], [-0.6439707343980101, -1.154978291903218, 0.536054694343406], [2.257984642150307, 0.49199237484670766, 1.6611464095345638]] | null | [] | null | null | null | -26.655511 | null | 5.913759 | 1.873602 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 8473219236141283040948471681637657155220141810935277531285205643875537046327289940123777971516442800079836832219234422236308209933303942886878694966334656 | PO_8473219236141283040948471 | null | null | null | [
"water_90k_train_41468"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:30 | 9014256372887532130309856100324712369276220198944194109695500127271741326409954082773525248022136364066894972869829710978952052755256398888213235096208045 | CO_9014256372887532130309856 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.4303044,
3.9546371,
3.59783281
],
[
5.15645724,
2.68737827,
3.7209694399999997
],
[
3.79522002,
2.1395422899999996,
3.8234502299999997
],
[
2.70541501,
3.03221655,
3.86434765
],
[
3.05463467,
4.41163742,
3.65672755
],
[
4.352340229999999,
4.9915147,
3.6209665899999997
],
[
1.5355331099999998,
2.66202529,
4.00039484
],
[
4.48522918,
6.2215327,
3.80334313
],
[
6.00331599,
2.03528481,
3.71110623
],
[
3.6291351599999997,
1.2393710099999997,
4.49572838
],
[
2.33846384,
5.126372829999999,
3.56500865
],
[
6.48147078,
4.254299319999999,
3.46318122
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8877772854528234533067477459679579767124743642616906798290083521266111968576019551879483874467233487876680974839034218482774999058925850194874330482265667 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.13822789752133544, 3.37468258222174, -0.706464083566354], [-2.4683544803171276, -2.6011513214539987, 0.5266910497201417], [1.4921963885264742, -1.107313382238972, 2.0234448181537887], [-1.0317874977828438, 0.6132602363474773, -0.4341141224856354], [0.8658154879470215, -0.8261121318966124, -0.2965530167297371], [0.27717514144967725, 0.6074527104183317, 1.451021165498611], [1.1929445977889936, 0.3635658180889815, 0.093655083012684], [-0.013799446035122514, -1.7709174759354982, -0.8889473672917099], [0.08116861539393587, -1.15606359048434, 0.13681420162804636], [0.5461252549249397, 2.6434771549896063, -2.2856297383467927], [-0.5787471149358611, -0.2821219904576995, 0.25635540526795964], [-0.5009648444877225, 0.14124139040398354, 0.1237266051382968]] | null | [] | null | null | null | -11,279.270868 | null | 3.624385 | 1.924407 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 9083993211401651267077973583090019269068556723282969989153594345956717505599465630878092758471831379194820994891254797735380424124493212859627163154886124 | PO_9083993211401651267077973 | null | null | null | [
"uracil_10k_test_1703"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 8675787609225017906122555000346560016616698069045472922992516095176939353795794278389312955897811884977962607206655585802308244956935499892987687288996747 | CO_8675787609225017906122555 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
2.98809,
11.659661769470215,
1.828
],
[
3.35023,
10.921757769470215,
2.35259
],
[
2.38408,
12.200022769470214,
2.45522
],
[
1.75508,
7.641377769470215,
5.26297
],
[
2.2975,
7.718487769470215,
6.138987769470215
],
[
1.40596,
8.555197769470215,
5.02691
],
[
8.538207769470215,
10.612247769470216,
8.323907769470214
],
[
8.987637769470215,
9.683807769470215,
8.165997769470215
],
[
8.986097769470215,
11.005017769470214,
9.145467769470216
],
[
4.48453,
12.303255769470216,
8.094057769470215
],
[
5.40481,
0.263805,
8.117787769470215
],
[
3.88462,
0.367692,
7.4365277694702145
],
[
7.1343977694702145,
10.344987769470215,
0.0734525
],
[
6.913417769470215,
11.348437769470214,
0.138558
],
[
7.303497769470215,
10.001997769470215,
1.01437
],
[
10.298277769470214,
3.39187,
2.08446
],
[
9.372977769470214,
3.75728,
1.84207
],
[
10.435217769470215,
3.20018,
3.06087
],
[
7.245217769470215,
0.742207,
7.663357769470215
],
[
7.506197769470215,
12.255177769470215,
8.037827769470216
],
[
7.358737769470215,
0.756948,
6.671597769470215
],
[
9.258897769470215,
3.35567,
11.513240769470215
],
[
8.341617769470215,
3.10105,
11.147377769470214
],
[
9.125807769470214,
3.82944,
12.413302469470215
],
[
6.682347769470215,
2.86991,
10.949437769470215
],
[
6.25985,
3.72435,
11.470787769470215
],
[
6.953497769470215,
3.05842,
9.950677769470214
],
[
3.1578,
7.548397769470215,
7.578547769470215
],
[
3.47826,
6.894127769470215,
8.291507769470215
],
[
3.87305,
8.287607769470215,
7.536827769470215
],
[
9.867567769470215,
8.213937769470215,
7.735567769470215
],
[
9.445577769470216,
7.522477769470215,
8.370567769470215
],
[
10.318417769470216,
7.738557769470215,
6.952597769470215
],
[
6.887247769470215,
0.655873,
12.441820769470215
],
[
7.507167769470215,
0.853781,
0.724059
],
[
6.968327769470215,
1.37624,
11.721767769470215
],
[
3.60429,
4.51413,
2.47473
],
[
3.15607,
3.7871,
1.88004
],
[
2.96653,
4.79019,
3.23043
],
[
1.53628,
9.209247769470215,
9.327687769470215
],
[
1.83969,
10.143667769470214,
9.596867769470215
],
[
1.93984,
8.787017769470214,
8.508457769470215
],
[
3.85956,
0.586826,
12.075196769470216
],
[
4.8094,
0.794663,
12.398177069470215
],
[
3.34357,
0.0258828,
0.337834
],
[
9.606557769470214,
8.359277769470214,
1.64058
],
[
10.189647769470215,
8.851737769470216,
0.998202
],
[
9.936187769470216,
8.597717769470215,
2.56271
],
[
1.82434,
4.96887,
4.5394
],
[
1.91762,
5.97443,
4.67045
],
[
0.916833,
4.53715,
4.80099
],
[
8.496567769470214,
4.3833,
4.73966
],
[
9.040337769470215,
3.54469,
4.93327
],
[
7.979507769470215,
4.21252,
3.92845
],
[
9.577987769470216,
11.174347769470215,
11.086607769470215
],
[
10.281627769470216,
10.473347769470214,
10.796427769470215
],
[
8.851007769470215,
10.693547769470214,
11.617816769470215
],
[
11.779144769470214,
4.71294,
5.84449
],
[
11.398677769470215,
5.37242,
5.17041
],
[
11.125717769470215,
4.04573,
6.20208
],
[
1.76912,
9.698297769470216,
12.383646469470214
],
[
2.25714,
10.032247769470215,
11.516614769470214
],
[
1.9977,
10.293567769470215,
0.778956
],
[
11.445132769470215,
10.052707769470215,
8.950187769470215
],
[
10.867057769470215,
9.340887769470214,
8.553927769470215
],
[
12.280099769470215,
9.605127769470215,
9.342937769470215
],
[
5.89446,
3.31238,
2.461
],
[
4.98776,
3.77228,
2.39702
],
[
5.86844,
2.46581,
2.9897
],
[
7.641607769470215,
10.621627769470216,
4.09842
],
[
8.655927769470214,
10.448817769470216,
4.16899
],
[
7.0130577694702145,
9.844107769470215,
4.3712
],
[
11.677550769470216,
5.2042,
0.0596732
],
[
12.392375069470216,
5.75122,
0.544714
],
[
11.226667769470215,
4.52208,
0.637612
],
[
0.523554,
6.11387,
7.859197769470215
],
[
0.261244,
5.60325,
7.0241077694702145
],
[
1.50953,
5.884767769470215,
8.100637769470215
],
[
0.431629,
3.00601,
11.180427769470215
],
[
12.234235769470216,
2.26868,
10.902517769470215
],
[
12.330025769470215,
3.82793,
11.525318769470214
],
[
11.096837769470214,
0.455763,
0.877912
],
[
11.193317769470214,
0.689786,
12.350444569470215
],
[
10.114237769470215,
0.414119,
1.13203
],
[
6.262437769470215,
8.884897769470214,
10.525017769470216
],
[
7.005727769470215,
8.205707769470216,
10.310437769470216
],
[
6.549597769470215,
9.582937769470215,
11.243747769470215
],
[
5.03391,
9.628687769470215,
7.961437769470215
],
[
5.72549,
9.389407769470214,
8.645777769470214
],
[
4.65182,
10.528147769470214,
8.175487769470216
],
[
0.0852641,
1.44704,
3.11677
],
[
11.783998769470214,
1.41564,
2.42593
],
[
0.93755,
1.81918,
2.69464
],
[
2.67969,
11.639488769470216,
9.996807769470214
],
[
3.1346,
12.172518769470216,
10.723937769470215
],
[
3.23147,
11.772451769470216,
9.132847769470215
],
[
7.664597769470215,
7.048687769470215,
0.33269
],
[
6.7067277694702145,
7.283147769470215,
0.630246
],
[
8.414767769470215,
7.593127769470215,
0.806081
],
[
3.72617,
8.728117769470215,
3.43464
],
[
2.89995,
8.275307769470214,
3.75893
],
[
4.35328,
8.832927769470215,
4.24701
],
[
1.43977,
6.974267769470215,
0.600191
],
[
2.35705,
6.639157769470215,
0.83899
],
[
1.59784,
7.849047769470215,
0.1134
],
[
7.224847769470215,
0.781447,
4.96885
],
[
7.234797769470215,
12.267180769470215,
4.65966
],
[
6.27355,
1.11365,
4.90744
],
[
10.011257769470214,
12.024906769470215,
6.698527769470215
],
[
10.966817769470214,
12.108591769470214,
7.161037769470215
],
[
9.432887769470215,
11.293767769470215,
7.141297769470214
],
[
0.771651,
9.924487769470215,
4.47192
],
[
1.38265,
10.590987769470214,
4.82918
],
[
0.336117,
10.208977769470215,
3.57657
],
[
5.39487,
4.84252,
12.216853769470214
],
[
4.91399,
5.43477,
11.617956769470215
],
[
5.2093,
4.96357,
0.755678
],
[
8.030397769470214,
3.2156,
8.647167769470215
],
[
7.867237769470215,
2.36928,
8.116337769470215
],
[
8.838787769470215,
3.69401,
8.306907769470214
],
[
5.36529,
7.820847769470215,
1.38336
],
[
4.69409,
8.128317769470215,
2.11808
],
[
4.92226,
7.9026977694702145,
0.466922
],
[
5.64469,
8.713227769470215,
5.47717
],
[
5.44068,
8.926997769470216,
6.45622
],
[
6.11029,
7.804357769470215,
5.41552
],
[
3.95371,
5.31277,
8.994797769470214
],
[
4.93981,
5.24123,
8.910157769470215
],
[
3.48884,
4.41061,
9.149347769470214
],
[
1.54012,
0.427194,
5.11362
],
[
1.57586,
0.774772,
6.09082
],
[
0.766454,
0.776279,
4.56581
],
[
4.01651,
7.924437769470215,
11.497875769470214
],
[
4.8989,
8.341777769470216,
11.167567769470216
],
[
3.36666,
7.868757769470215,
10.717687769470215
],
[
11.372067769470215,
6.768307769470215,
10.261217769470214
],
[
12.153132769470215,
6.710677769470215,
9.585727769470214
],
[
11.485207769470215,
6.07551,
11.017767769470215
],
[
6.574997769470214,
5.74002,
8.637627769470214
],
[
7.0480377694702145,
4.85383,
8.289837769470214
],
[
7.238757769470215,
6.264567769470215,
9.214557769470215
],
[
11.040627769470214,
7.513867769470215,
5.48076
],
[
10.545927769470214,
8.361797769470215,
5.34254
],
[
12.033963769470216,
7.6248977694702145,
5.30894
],
[
10.585067769470214,
1.18209,
10.856507769470214
],
[
10.017697769470214,
2.00712,
10.967057769470214
],
[
10.030587769470214,
0.360327,
11.165067769470214
],
[
10.177027769470214,
9.971007769470216,
4.52815
],
[
11.099197769470216,
9.841437769470215,
4.12582
],
[
10.319877769470214,
10.736657769470215,
5.21425
],
[
8.450577769470215,
6.905507769470215,
10.124807769470214
],
[
9.454807769470214,
6.888037769470214,
10.278077769470215
],
[
8.059847769470215,
6.762757769470215,
11.080307769470215
],
[
11.680284769470214,
10.428807769470215,
2.18513
],
[
11.447609769470215,
11.371897769470214,
1.94151
],
[
12.110215769470216,
9.967127769470215,
1.39405
],
[
10.079907769470214,
5.02375,
7.958107769470215
],
[
10.341067769470214,
5.24853,
8.916927769470215
],
[
10.726687769470214,
5.33925,
7.303947769470215
],
[
11.962554769470215,
0.102121,
8.605767769470216
],
[
11.472242769470215,
0.581724,
9.394627769470215
],
[
12.067414769470215,
11.580827769470215,
8.868297769470214
],
[
8.122947769470215,
4.42311,
1.44681
],
[
7.375627769470215,
3.87114,
1.88116
],
[
7.908427769470215,
5.36316,
1.1549
],
[
6.39221,
5.835377769470215,
5.88682
],
[
7.165677769470215,
5.272647769470215,
5.47673
],
[
6.43677,
5.95388,
6.878397769470215
],
[
4.326,
1.16716,
4.59111
],
[
3.39206,
0.757238,
4.62018
],
[
4.20957,
2.15828,
4.89359
],
[
9.710007769470215,
2.04539,
4.33235
],
[
10.479497769470214,
1.48914,
4.7024
],
[
8.802037769470214,
1.59346,
4.68302
],
[
11.569842769470215,
9.103667769470215,
11.907984769470215
],
[
11.471465769470214,
8.260717769470215,
11.316967769470216
],
[
0.0865455,
9.345497769470215,
12.032974769470215
],
[
2.41399,
2.62833,
0.844543
],
[
1.55306,
2.82648,
0.339684
],
[
3.15132,
2.20812,
0.237332
],
[
2.62556,
2.90066,
9.580807769470216
],
[
3.37791,
2.50763,
10.170907769470215
],
[
1.76694,
2.91508,
10.108947769470214
],
[
4.27733,
3.9652,
5.23663
],
[
4.96001,
4.69898,
5.41317
],
[
3.36144,
4.32151,
4.85473
],
[
8.647987769470214,
0.0300426,
2.08373
],
[
8.973957769470214,
0.684377,
2.75403
],
[
7.968827769470215,
11.851186769470214,
2.42451
],
[
1.44005,
1.37519,
7.496637769470214
],
[
1.94808,
1.91843,
8.260937769470214
],
[
0.665883,
0.853051,
7.905587769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3637386680745213341444576467807003209329758770430490561271930172228418541398410899351767743078660907933039063499923352641552935279073707674176716507817345 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-2.5516250284035227, 2.872433058751494, -0.7539248898116782], [1.9044626920815317, -3.100875435592953, 1.6771651289736744], [0.487447811237561, -0.03909343761545706, -0.8766064251803515], [1.210839998404199, -1.0809903679535413, 1.1471337159786508], [-0.45557515615432786, -0.7287042963471769, -0.5872677632594582], [-0.8433808084119525, 1.3373679344611482, -0.6652798809393716], [1.1791191178689813, -2.4674031635019507, 0.13708710818316328], [-1.344063360236456, 1.6344557711621421, -0.23589494079058063], [-0.21116002587972865, 0.553534785859122, 0.3762014039579333], [-1.8635182554426353, -0.05437388228886426, -0.5811230622726634], [1.3095671736803853, 0.5582267876006265, -0.009695488219693224], [0.47255222345376424, -0.3251587561772241, 0.4275419634943184], [0.06001208992685334, 1.2237841991420835, 0.7161460366028173], [0.1282091644073941, -0.49144165005819473, -0.6029785971868804], [0.005678059297882268, -0.5019444487808601, -0.14986956061701992], [1.8425256672442774, -0.05181886618341651, -1.8588089080385004], [-0.24802779815893136, 0.2693395465496875, 0.41393125566986344], [-0.4527651588082142, -0.3354785581591395, 1.2098599684655853], [-0.07392027586541847, -1.5783165340590757, 2.892501990414787], [-0.17014100289152195, 1.3791102715810397, -0.5941973554802754], [0.2463626145464196, 0.04735799539646114, -2.1773012924253226], [-0.1573719933462038, 0.4164585187151027, 0.8190621894042286], [-0.12069935977159231, 0.0701744800203985, -0.17470031031390443], [0.20642943003887163, -0.25609743405612706, -0.5969900071637586], [-1.4251803515271988, 4.363301434659756, 0.22716270058090623], [1.9859309330405384, -4.240676272694631, -2.845963577577609], [-0.6407227590704806, -0.1977288456634976, 2.5312655568911717], [1.2922518659596576, 1.4566410471229616, 0.4164602532813657], [-0.30771032049580843, -0.8346082395366627, -0.19101087052677043], [-0.7601476462803093, -0.39017376884823063, -0.20315847170835696], [-0.8397989290787892, -0.6155281840999248, 1.3744095970082202], [0.33796852802972355, 0.7170653567222249, -0.6760081732762314], [0.13569251690768463, 0.012145432973757747, -0.2450790355117751], [-2.4760499763231705, -0.8874474643243083, -2.755375854490705], [2.516231203806332, 0.5539120540213317, 3.037312254884105], [-0.4258338493667966, 0.169069908224099, -0.11819204423837797], [-1.6458562079259271, -0.9793274392771716, -1.0145044430914827], [0.6143746975350078, 1.1751339518796626, 0.8384459673936234], [0.3376740854065737, -0.11018398544351993, -0.4817324154008669], [-1.369713258851058, -0.36706761165836677, 1.6982140905755811], [0.7083057970939076, 0.3321473236509844, -0.6659260068723515], [0.8636231967015489, -0.017220600402766288, -0.9337213558063738], [-0.2949538865558972, -0.4900756791260561, 0.9835554445433147], [-0.33263040035523916, -0.28410287365592796, -0.3272948745301493], [0.9841321878257733, 0.8077658266162255, -0.745746409881477], [-0.7664614674777499, -0.38985244044800377, 0.6328088004953921], [0.9426803905549398, 0.6259182360154931, -1.6314202802018343], [-0.21007028462497812, -0.12150766765016573, 0.8281556530381795], [-0.3732179499855164, -1.7651900304069468, -0.48593006575740705], [-0.8412082641675036, 0.44498562911851075, 0.5582874974198326], [1.3497657468261774, 1.4531502325186074, -0.025077838661053613], [1.3771458752881547, 0.32282489727031305, 2.853972937297164], [0.2431649416405181, 0.09635038585426521, 0.032355948608270756], [-1.9310579293094865, -0.08517891183720054, -2.96039725036556], [0.5584869725400815, -1.869311706761166, -0.3753657766607171], [-0.6460001769257588, 1.2734188127587756, 0.46884025165087345], [-0.12340615042505547, 0.47968562721048785, 0.003643053148844865], [1.7591537398115913, 0.7471600813858491, -0.6665200958174404], [-0.5712924079769234, 0.046113010461169134, 0.0504771791789604], [-1.2223271634811357, -0.9119742312835963, 0.23551333621271334], [1.6040748430651173, 2.8437346599296114, 0.28162244389979063], [-1.293023747946707, -0.869481694254943, 2.55123475099434], [-0.38873971619026804, -1.7174981310048516, -2.7762730415445964], [1.370190264573392, 0.28625416946365473, 1.4086499350404935], [-1.2411732259289903, -1.3516520876372258, -1.0668536529098216], [-0.03500189935005802, 0.32337171928473424, -0.2805968815967723], [1.6308045091784573, 0.628476721253467, -0.9152568979363865], [-0.6063783470624253, 0.25307668690905494, 0.43520267539500407], [-0.494472804602845, -1.1819161059681222, 0.8468933050945946], [-1.0724432926924459, -0.13230664356224406, -0.14194823013531352], [-0.8320931184552647, -0.7704119421418077, 0.2766290612700841], [1.4468494205681397, 0.9141034113714694, -0.17203688381701712], [0.9109465007727493, 0.9100315170689993, -1.4888172513022258], [-0.11572809286173946, -0.03194446612652273, 0.07556117555024779], [-0.6968229684326285, -0.923587152414603, 1.3815473371806013], [2.5188070347069362, -0.497538650472756, 1.3336689719052301], [-0.3636990839755565, -0.21916851831615247, -0.5464360734276591], [-2.141608255147759, 0.7563836374895275, -0.4984102700199302], [-1.210176526808589, 1.8442775791699406, 0.8643387052850499], [-0.23582078808283596, -0.27118382412885744, -0.03547890507239212], [1.2912501539427559, -1.5798125974609418, -0.667105511931214], [0.3782477585067466, -0.5584479447991633, 1.9952542267043414], [0.18726854381427652, 0.4916281159314707, -1.499966175957871], [-0.4060112261128544, -0.15897863534733822, 0.2218909200659829], [0.8545123874049675, 0.2111157944400213, 0.15727225578607942], [-0.5541809117921018, 0.8562469536680005, 0.37993288963128324], [-0.07846006941734185, -1.1800080830787858, -0.878909061894528], [-0.5272604433898281, -1.7367821714341218, -1.1940060328214628], [1.0821221724401704, -0.42366520789643947, 1.1903330887594903], [-0.5222779017992656, 1.8442385514290223, 0.06772744066482456], [0.6839741688392109, 0.2574308818708338, -0.10873562261388728], [-0.25404414124226166, -0.09575889875857092, -0.32944313484691584], [-0.4653797919561224, -0.06708738571376534, 0.22960887265334867], [0.4289708124534919, -0.6127485416634143, -1.6922688647090351], [0.23711997821384775, 0.5789852093534751, 1.0225094663953804], [-0.6760428646014921, -0.07223991479810517, 0.9316875768629674], [0.9421600206760299, 0.06826905898045664, -0.18724512716972558], [0.7694882856067427, 0.2645517100221504, 0.5005654686017488], [-1.3457328802646253, -0.6341660985962155, -0.22814012867012537], [1.8621306024322086, 0.9923323498342622, 0.6150902061185091], [-1.653392898338806, -0.9497270659985116, 0.28650784977962335], [-0.03503624376206607, -0.0112637963064146, -0.9967424845580237], [-0.014208439358696161, 0.02767643574386007, -0.18565106077399815], [0.5103093945843372, -0.7810578425811734, 0.4887010353626024], [-0.5118705042210671, 0.6488665476754211, -0.14231769274933956], [0.5714832102658569, 1.145845800528349, 0.06740524498146616], [0.4189857817603419, -1.6043567100828604, -0.3547127298083478], [-0.9789501711149617, 0.4291165160195867, 0.038168306699068365], [3.7685360087283373, -0.44766987041055445, 0.9373119079708523], [-3.9173271027713166, -0.15657712835616888, -1.3654115345187359], [0.40064014167937234, 0.9918379984492978, -0.058280559154780545], [-3.253638686378278, -2.500329567589976, -2.6323690879477133], [2.3983891083115214, 3.22731664333675, 1.368642164183635], [0.6636840799773812, -0.202114262818011, 1.0776123001562845], [2.672441905039435, -3.2349357256471234, 1.1517823535635796], [-2.325082001620085, 2.87039494339243, -2.1235514203495844], [-0.4709000490882252, 0.5004960859512275, 0.8319413439072492], [-1.5843701703170614, 0.026887208094180007, 0.5557853855854075], [-0.28218010695335577, -0.9482483482592761, -0.21132307510845375], [1.6647369616990422, 1.0752923177794778, -0.5045159432658066], [-1.5525322065590887, 0.677165996256806, 1.2051939852180262], [1.399530452912597, -0.5522425339931623, -1.028593457562969], [-0.2272160384934945, -0.07421775397952865, 0.01311535906388928], [0.27496387765757235, -0.6360047388350306, -0.020492599473038768], [0.05507681526695842, 0.4453845793590084, -0.18215894524494677], [-0.282427282645838, 0.20092912041879368, -0.09422033848326056], [-3.501074563799949, 0.0027230738942573716, 0.5657504687665326], [2.673235469104773, -0.1394469855840198, -0.3040581912289922], [0.38405465271381567, 0.36902853881872566, -0.16710637921434554], [1.748360401239868, -1.1456680074863879, 0.8011961568949876], [-0.5666307611450219, 0.11761920373001128, -0.9653815265223854], [-0.7857021437504444, 0.7259376631576392, -0.3583713636986503], [0.3662948623881855, 0.12531547423908915, -0.6661037999143123], [-0.3511425587974599, -0.20061473028361895, 0.06194960044266131], [-0.07344717291717619, -0.0971309406726301, 0.3356346691228125], [0.851815136865951, -0.622240955537863, -0.260742168866964], [-1.0377259489378383, 0.04423100606577822, 0.6480513015317955], [-0.04920530846659139, 0.5989457306253284, -0.36601603086140294], [2.2295811195931403, -3.6235999882049494, -1.561582306036464], [-1.8276214066291652, 3.2025080093597196, 1.5529008018899833], [-0.05751257994182265, -2.47890333782586E-4, -0.009377889136931866], [1.2379382598484336, -2.458760687096388, 0.31101900564254403], [-1.3090337945545027, 2.252468721433862, -0.6692216827721145], [0.31054937182682785, 0.004261113799688819, 0.021377054810559345], [0.2843131898153207, -2.226862186975836, -0.14798582165536597], [-0.654915847517749, 1.646667117653895, 0.1997669610225615], [0.8534933297254355, 0.5885513422941027, -0.9252089718705389], [1.2322445460900275, 1.9429874087834966, 1.9570937689176133], [-0.10013260759080887, -0.4604839786787115, -0.8089453316750879], [-1.1346231568065246, -1.2060829504278308, -0.8325701241775988], [-0.3764364376865743, -0.12959725105938633, 2.6117364222489345], [0.5276767392929561, 0.07414099942238943, -0.6171413307245457], [0.09057861661402257, 0.2970266932402218, -1.5953152834368003], [0.9386388511620726, -1.2709383830026382, 0.8322058652623617], [-0.5420996577700763, 1.66068674947486, -0.548027537973992], [-0.048875307235049334, -0.3243127214824297, -0.40261884814392734], [-3.2215622197591376, -1.58114387706782, 3.173102774785651], [0.16396551335355838, 0.05586127285941513, -0.3313580960013044], [2.875798117301778, 1.5059937937219108, -2.5247522605734822], [-1.364891164639826, 2.9582507246150564, 1.9900245094212965], [0.905482617044195, -0.7546664168891247, -1.8521655192510837], [-0.06624959020872036, -1.8008440399435919, -0.012455833606527519], [0.7991840600298692, -1.5125374449492033, 0.12417846605367094], [-0.7835079174277076, 0.9152699071833592, -0.409099187702619], [-1.0415810224574293, 1.1221559617909744, -0.19222766876028816], [0.6723655841238619, -0.8500458792776572, -3.028106044443057], [-0.996855231365121, 1.033229085900925, 1.0343175262309783], [0.3371671584162022, -0.005785732498660048, 1.8891638176415797], [-0.9875449469482908, 2.3421024330760973, 0.8687488400088116], [0.33780894793352445, -0.34403560717624754, -0.052547384013890405], [0.8092315351084884, -1.6109740803763315, -0.6217032399963227], [-4.000143968999832, -3.201328504300857, 2.6061381096349954], [0.15039079777906136, 0.37879024410551015, -0.28457771117043323], [3.648261184049622, 2.108391311210675, -1.6696457842234258], [-2.3696603545800357, -1.5508410044526315, -0.9090211322207824], [0.17632256341140615, 0.9740760399158389, 0.7437776771729345], [2.160554055155738, 0.42675793954342744, 0.10871610874342816], [1.6252235422271482, -0.5259335001986079, -0.6850452635066339], [0.04793560596205116, -0.10211565047102146, -0.431252634372512], [-1.8518229424141346, 0.640718422654823, 1.2392695394553115], [2.5296524102665505, -0.9241899141910069, 0.4624180200619934], [-1.0910812071887366, 0.5684520557212066, -1.124705774197633], [-1.3143589129820141, 0.2719960347815227, 0.6843210820918175], [-2.5473883503060644, 0.12228908975166215, -0.9806934102093101], [-0.0675045489000248, 0.317583038023427, -0.018731407617868113], [2.7058279691871645, -0.765732949647276, 1.4510730894186255], [1.652235075358231, 0.9193634835641173, -3.241050071724315], [0.5471515820111602, 1.3880779791609208, 1.8357391767401603], [-2.0735915755585737, -2.034628880875193, 1.6602704535717323], [3.1694645220489392, 2.7216428770903693, 3.140397527896162], [-1.9669547781229566, -1.9140548435161044, -3.1535281945073224], [-0.5978052533073842, -0.31599807810058056, 0.26253701130763746]] | null | [] | null | null | null | -26.439766 | null | 5.748183 | 1.831415 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 9344515740431064530081051829457885477095113626770711960013674219619628353888997575265137843827717741208102074943720985046314036012538445937610020533143832 | PO_9344515740431064530081051 | null | null | null | [
"water_90k_train_20138"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:27 | 13205839537954043712932444580623297550623344378172955206170156498885242009061619211622971826105246577099900968766336684371348803349557791352483896294111263 | CO_1320583953795404371293244 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
5.65149,
4.75814,
8.763797769470216
],
[
6.3482677694702145,
5.2097,
9.369067769470215
],
[
5.31802,
3.86429,
9.168967769470214
],
[
4.30538,
4.30273,
6.182057769470215
],
[
4.27864,
4.51521,
7.155397769470214
],
[
4.55278,
3.31802,
6.164657769470215
],
[
5.62975,
11.935461769470216,
6.06191
],
[
5.94606,
11.899912769470214,
5.12115
],
[
5.8774,
11.077537769470215,
6.55169
],
[
0.446137,
1.91141,
8.686807769470215
],
[
1.10945,
2.60671,
8.964307769470215
],
[
12.215094769470214,
2.32782,
8.011787769470214
],
[
0.347833,
8.838857769470215,
9.641417769470214
],
[
11.785899769470214,
8.603707769470216,
9.669577769470216
],
[
0.551498,
9.740097769470214,
9.165087769470215
],
[
1.72098,
0.878807,
1.60032
],
[
0.854476,
0.916345,
2.1438
],
[
2.42874,
0.291846,
2.10545
],
[
9.187107769470215,
2.39134,
8.012497769470215
],
[
8.507287769470215,
3.11862,
7.896647769470214
],
[
9.994037769470214,
2.51891,
7.457677769470215
],
[
10.734867769470215,
5.36827,
9.138007769470214
],
[
10.638237769470216,
5.92495,
8.276977769470214
],
[
10.201867769470216,
5.66531,
9.921027769470214
],
[
7.091147769470215,
4.77682,
3.40052
],
[
6.145357769470215,
5.12041,
3.51019
],
[
7.838937769470215,
5.44788,
3.63694
],
[
10.378187769470214,
0.350826,
5.70655
],
[
9.545147769470216,
0.704509,
6.157317769470215
],
[
10.108937769470215,
12.076081769470214,
4.9736
],
[
6.715707769470215,
0.152172,
3.57278
],
[
6.995097769470215,
1.12543,
3.62489
],
[
7.229527769470215,
12.197779769470214,
2.77329
],
[
7.3961277694702146,
3.93062,
6.967367769470215
],
[
7.036057769470215,
3.92886,
6.00355
],
[
6.804507769470215,
4.47229,
7.628577769470215
],
[
0.967637,
7.1666577694702145,
12.421990669470215
],
[
0.055869,
7.695367769470215,
0.0978759
],
[
1.08497,
6.864047769470215,
11.466199769470215
],
[
6.07147,
10.198797769470215,
9.564657769470216
],
[
5.5346,
9.700537769470214,
8.899967769470216
],
[
5.4368,
10.792327769470216,
10.126827769470214
],
[
4.60314,
5.87045,
4.02744
],
[
3.7818,
5.71648,
3.41875
],
[
4.53746,
5.26707,
4.8479
],
[
2.25479,
5.51638,
2.45202
],
[
1.76203,
6.023707769470215,
1.70024
],
[
2.58387,
4.70753,
1.97383
],
[
10.876347769470215,
9.668067769470214,
7.4693977694702145
],
[
9.938237769470215,
9.717727769470216,
7.008297769470214
],
[
11.180817769470215,
10.588107769470215,
7.8001277694702145
],
[
9.585877769470216,
11.069037769470215,
3.83858
],
[
9.221227769470214,
11.591867769470214,
3.03223
],
[
8.755047769470215,
10.529227769470214,
4.13838
],
[
1.069,
5.78736,
9.801467769470214
],
[
1.32425,
6.67476,
9.320797769470214
],
[
0.193461,
5.40953,
9.442537769470215
],
[
9.686197769470215,
8.558207769470215,
10.002777769470214
],
[
9.406237769470215,
9.506177769470215,
10.197077769470216
],
[
9.001237769470215,
8.208907769470215,
9.324927769470214
],
[
7.6913377694702145,
7.288347769470215,
8.395497769470214
],
[
7.888447769470215,
6.798987769470215,
7.549037769470215
],
[
6.898467769470215,
7.900857769470215,
8.210987769470215
],
[
10.737327769470214,
7.050417769470215,
7.222067769470215
],
[
11.058757769470215,
6.786217769470215,
6.28193
],
[
10.655187769470215,
8.015597769470215,
7.238277769470215
],
[
2.88015,
2.15135,
4.6776
],
[
3.44092,
1.6036,
4.03438
],
[
3.30328,
2.11786,
5.62069
],
[
1.99747,
7.416537769470215,
7.7452277694702145
],
[
1.30882,
8.150497769470215,
7.966737769470215
],
[
2.09132,
7.138557769470215,
6.778747769470215
],
[
11.489064769470215,
2.0893,
3.38592
],
[
12.188434769470215,
2.71219,
3.85969
],
[
10.724657769470214,
1.86304,
4.00307
],
[
7.118887769470215,
5.43605,
10.995867769470214
],
[
6.7704477694702145,
4.61342,
11.474253769470215
],
[
8.158397769470215,
5.49179,
10.980927769470215
],
[
4.49635,
2.41628,
9.432997769470216
],
[
3.6444,
2.64795,
9.949957769470215
],
[
5.05138,
1.71308,
9.928657769470215
],
[
2.13408,
9.701497769470215,
12.057687769470215
],
[
1.57632,
10.516697769470214,
12.147215769470215
],
[
1.54991,
8.851077769470216,
12.124499769470216
],
[
3.91074,
12.252490769470215,
2.96443
],
[
3.79687,
11.368027769470215,
2.45427
],
[
4.91913,
12.414800769470215,
3.12219
],
[
3.17607,
3.1357,
0.86335
],
[
4.17486,
3.24067,
0.82631
],
[
2.84781,
2.16891,
0.917556
],
[
10.572127769470216,
2.68038,
1.08475
],
[
11.141587769470215,
3.38445,
0.581789
],
[
10.989437769470214,
2.40584,
1.95569
],
[
1.40712,
9.635067769470215,
4.35671
],
[
0.523141,
9.531887769470215,
3.84411
],
[
1.45114,
10.617107769470215,
4.66822
],
[
5.81568,
2.77828,
12.432475269470215
],
[
5.67716,
1.81862,
12.032430769470215
],
[
6.4975277694702145,
2.71669,
0.719276
],
[
11.485767769470215,
3.5088,
6.841127769470215
],
[
12.227182769470215,
3.76956,
6.1621
],
[
11.104827769470216,
4.40639,
7.318877769470215
],
[
11.244087769470214,
8.841057769470215,
0.302707
],
[
10.366607769470214,
8.520977769470214,
0.696372
],
[
11.048767769470215,
9.435817769470216,
11.964085769470215
],
[
11.961007769470214,
4.77096,
12.258350769470216
],
[
0.284836,
5.46452,
12.360877769470214
],
[
11.828107769470215,
4.54065,
11.251787769470216
],
[
8.018427769470215,
2.76405,
1.94561
],
[
7.8969977694702145,
3.62204,
2.44641
],
[
9.016327769470214,
2.71466,
1.6448
],
[
8.157817769470215,
11.468051769470215,
1.72115
],
[
7.397997769470215,
11.027287769470215,
1.11673
],
[
8.970227769470215,
11.745902769470215,
1.15283
],
[
11.365917769470215,
7.070107769470215,
4.55982
],
[
11.419137769470215,
7.908127769470215,
4.00981
],
[
12.316356769470215,
6.764127769470215,
4.79395
],
[
11.405817769470215,
12.180963769470214,
8.247047769470214
],
[
11.324737769470214,
12.316454769470214,
7.205757769470215
],
[
11.957678769470215,
0.502427,
8.599187769470214
],
[
9.532737769470215,
6.315567769470215,
11.271277769470215
],
[
10.335067769470214,
5.997147769470215,
11.878211769470214
],
[
9.598697769470215,
7.282097769470215,
11.033487769470215
],
[
1.6359,
6.983797769470215,
4.88405
],
[
1.74554,
6.405617769470215,
4.08457
],
[
1.84764,
7.969647769470215,
4.66234
],
[
4.57294,
7.157847769470215,
8.654527769470215
],
[
5.02677,
6.24571,
8.840197769470215
],
[
3.5913,
7.078197769470215,
8.744897769470215
],
[
2.14128,
3.52716,
10.600767769470215
],
[
1.82158,
4.47043,
10.362637769470215
],
[
2.53019,
3.46577,
11.558212769470215
],
[
5.23417,
0.239451,
11.274677769470214
],
[
4.45113,
12.415290469470214,
10.736187769470215
],
[
5.6514,
11.964764769470214,
11.842928769470214
],
[
0.744816,
3.77915,
4.54576
],
[
0.992624,
4.58577,
3.99264
],
[
1.56215,
3.11957,
4.56387
],
[
7.937057769470215,
0.298121,
7.195557769470215
],
[
8.394407769470215,
0.996802,
7.810867769470215
],
[
6.924167769470215,
0.399433,
7.177217769470215
],
[
6.901687769470215,
8.260617769470215,
11.298167769470215
],
[
6.846247769470215,
7.275567769470215,
11.009317769470215
],
[
6.639697769470215,
8.911667769470215,
10.550867769470216
],
[
11.509341769470215,
9.306427769470215,
3.12957
],
[
11.472463769470215,
9.260507769470214,
2.12296
],
[
10.969067769470215,
10.091167769470214,
3.45623
],
[
8.098307769470214,
10.031497769470215,
6.831977769470215
],
[
7.777777769470215,
9.735667769470215,
7.7182477694702145
],
[
8.211527769470216,
11.042457769470214,
6.855337769470215
],
[
7.587607769470215,
9.161647769470214,
4.43959
],
[
6.625597769470215,
8.829637769470216,
4.46419
],
[
7.809507769470215,
9.619377769470216,
5.34243
],
[
8.459587769470215,
8.113517769470214,
1.06685
],
[
8.557027769470215,
7.493957769470215,
1.84584
],
[
7.774637769470215,
7.897007769470215,
0.313174
],
[
4.37015,
1.71057,
6.690317769470215
],
[
4.46317,
1.85812,
7.692717769470215
],
[
4.92598,
0.949954,
6.389767769470215
],
[
3.43294,
11.141987769470214,
9.745347769470214
],
[
2.8802,
10.539177769470214,
10.357357769470216
],
[
3.23159,
11.123537769470214,
8.745617769470215
],
[
1.28117,
12.319947769470215,
4.89188
],
[
0.283699,
0.158057,
5.01893
],
[
1.921,
0.675196,
4.77804
],
[
5.96665,
10.538037769470215,
0.648086
],
[
5.14931,
10.131097769470214,
1.10473
],
[
6.48218,
9.836897769470214,
0.183967
],
[
3.47882,
9.641957769470215,
1.9827
],
[
3.00845,
9.398077769470214,
1.05612
],
[
2.86619,
9.432407769470215,
2.77422
],
[
5.45013,
8.997187769470216,
6.898347769470215
],
[
5.18798,
9.071867769470215,
5.92782
],
[
4.79129,
8.356267769470215,
7.432097769470215
],
[
0.574542,
11.864086769470214,
11.954841769470216
],
[
0.477093,
12.339822769470215,
11.088477769470215
],
[
1.22792,
12.395285969470216,
0.133145
],
[
10.293777769470214,
12.365669469470214,
0.482396
],
[
10.297537769470214,
0.91832,
0.780232
],
[
11.205637769470215,
11.921012769470215,
0.396772
],
[
8.922457769470215,
6.856277769470215,
3.59935
],
[
9.872197769470215,
6.7064477694702145,
3.81392
],
[
8.578767769470215,
7.745467769470215,
3.89206
],
[
9.528157769470216,
11.127127769470215,
9.962007769470215
],
[
10.182547769470215,
11.297587769470216,
9.229087769470215
],
[
9.572927769470216,
11.956457769470214,
10.520247769470215
],
[
5.0259,
8.617027769470216,
4.09434
],
[
4.83201,
7.589557769470215,
4.15177
],
[
4.75419,
8.959757769470215,
3.19019
],
[
3.01524,
11.107167769470214,
6.787967769470215
],
[
2.2879,
11.527036769470214,
6.177077769470215
],
[
3.91218,
11.476557769470215,
6.453617769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10201014989962937197112984047024008118551247005517579926906766645530795445078070191789714336023476416755535233175528820059150395528036902030053954271460724 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.0023001736300829294, -0.6180433051813229, 0.804986184179715], [-0.26296024547581753, -0.3643499799657597, 0.1422101496410315], [0.2793649059084531, 0.9865605805940195, -0.5068142435643255], [0.4215646481519064, -0.3665697911408763, -0.9125943387226306], [-0.15582606116427558, 1.302680945616144, 1.6067894392667643], [-0.12717839840558667, -0.42895823684808493, -0.6477911165923405], [-1.2506179392312056, -0.36304385156969576, 2.369018565062713], [1.00675960472704, 0.11160199336354946, -2.5453675806096308], [0.026559895440345663, -0.20245510508869707, 0.040921670456693954], [-2.2913707062980366, 0.011980952727865634, -1.8159607849259254], [1.1225679212784447, 0.8106148517032574, 0.7836206642348047], [1.2108269891572263, -0.6150988789498242, 1.159986851987726], [-0.4969835892685854, 1.4098554585933014, -0.8220890075332212], [1.052560826902429, 0.5448836366222445, -0.3112961026030636], [-0.8216206746422023, -1.9879040021647387, 1.071016611941101], [1.1013238209719467, -2.040881992253427, 1.623315519337812], [0.5005394501078033, 0.26481623137726296, -0.41976416837087804], [-1.462625300730426, 1.7186993181420018, -1.167679653364278], [-0.4550200949501573, -2.3220335014128044, 2.7259402650070337], [-1.1179019380308857, 1.4552620669438503, -0.7727752886751903], [2.2819650207367395, 0.881424182975926, -1.5796998506538447], [2.6718868438352645, -2.444866811329493, -2.3001085838480657], [-0.41977934582567955, 0.7639723648902973, 0.8900840050441187], [-1.869060194653026, 1.4174918865663046, 1.6036542107463316], [1.6330507724890853, -0.3178757460803139, 0.23540275761344498], [-0.4561432266054712, 0.8381771096228533, 0.23683507570514456], [-1.1117789191223788, -0.07565701033628036, -0.29185508392698867], [-0.06818970257392287, -2.468248764555179, -2.7180653341728633], [-0.6228176988203215, 0.16769049440342196, 0.4898848768371225], [0.9054479257189343, 2.1747558164343217, 2.2255959536038215], [0.06711297056614508, 0.3902414169324889, -0.5886640891011997], [-0.1573784979696902, 0.2702874870124351, 0.28306733759689723], [-0.326974413413054, -0.5005004223668851, 0.4292244927694605], [-1.1860140187645378, 1.105499789250199, -0.5031759908276137], [0.339331029829336, 0.19742876569999288, 1.2688482306556834], [0.5320088185348812, -0.993737348507319, -1.2067117306981803], [-3.2069354897461113, 1.7073248998721624, 1.259997606298557], [2.923238504595733, -1.5163881820531366, -0.3035586361452387], [0.23068690558582372, -0.16044694568899573, -1.0173621410098297], [0.141357176681185, 1.9279530556986573, 2.5702109059119223], [-1.19557147887385, -1.303314062302151, -1.9372373216215417], [1.1461883773652979, -0.8769836933425612, -1.0376955940282353], [-1.1148404285766322, 0.003931533200465557, -1.2982274467358064], [1.0231469194970453, 0.2883044267865599, 0.7106691436272903], [-0.09278975495782402, -0.13911221429525442, 0.5399487956039152], [-1.6747670911150312, 2.1150433728294074, -1.167159283485368], [0.47742201823722974, 0.13157292203298104, 1.4926853340687893], [1.1364357785513943, -2.302974954597728, -0.34405859017923274], [-2.2499579367681215, 0.622635569362703, -1.453154568934265], [2.1833809471772536, 0.013182096500859476, 1.2399590295448673], [-0.14106013220864055, -0.2750449686303691, -0.09959619297396588], [-1.8621306024322086, 0.019224154529039243, 0.3541333846764947], [0.662730068532713, -0.40641191091961504, 0.1399599835563118], [1.5083441310083208, 0.039512942466171624, -0.1331561473895645], [0.34678662926941806, 1.7356156756222323, -0.23162227044316433], [-0.47216628246023945, -1.703027511955498, 0.48795083545384055], [-0.20073311443107095, 0.2698872358472402, -0.23944256244004905], [-0.38177499900262435, -1.2611120651225558, -0.8105498054683936], [0.1619430090908618, 1.6525776521951803, 0.37403623162010224], [0.5459330492113794, -0.6051945055879052, 0.3146932506292139], [-0.8057190384258465, 1.2811419690449304, 0.5319567815469903], [0.7705723895211383, -1.0111827486977745, -1.084910487707996], [-0.009709538206423793, -0.14158657306947112, 0.3911234438772413], [0.6660647721733942, -5.293115679958648, -1.8222876153703385], [-0.43875853623422195, 0.22348368553701303, 0.6209010030996699], [-0.22134453169312748, 4.911424373778215, 0.7099189437185284], [-0.4581076228983561, -0.23733463078889808, 0.2716118283542609], [0.15028368831231906, -0.10360217375844084, -0.4116802223020123], [-0.22219360187888218, 0.015781821051736908, -0.748417641926548], [-0.3742868764451105, 0.5854204501893279, 1.9159325114958379], [0.6649763318433409, -0.8693039012129823, -0.9113454510132469], [-0.5432834992445964, 0.2715645614235932, -1.0578208990950766], [2.3461092811437037, 1.0675691614933227, 0.9077115346921926], [-1.6979582420517836, -1.195272266193477, -0.9675193794415736], [-0.4505579232385046, -0.1979521710698631, 0.6652581988610838], [0.728079852492485, 0.011500304416379163, -0.6327827820014467], [0.08525653367747127, -0.3019944910175486, 0.3391484667301518], [-1.5880647964573218, 0.23740791621351123, 0.359482353390123], [0.2672320485401023, -0.5705031803272432, 0.26403350835106926], [0.041233458742474145, 0.090193976545195, -0.20734788287514766], [-0.32776494198743134, 0.3564741818484579, -0.08206796724445069], [1.0106190146622887, -3.4192854280822806, 0.13940492235214122], [-1.7425539406743644, 2.2079684239557476, -0.01527597816527988], [0.8820139355053572, 0.9565439114122317, -0.2790774015503553], [1.328183406098388, -0.3824722946403637, -0.4334325505235788], [-0.05520343860415984, 0.42901200840223896, 0.5282708282380449], [-1.1420167455027033, -0.0835020199024133, -0.0545885348639146], [-1.844628828838205, 0.5766522177296955, -0.06317767335688874], [1.4756518933658043, -0.40193412811159507, -0.2713724582099623], [0.1861731652191711, 0.17492927306062483, 0.24940200828081932], [-0.4872309904546818, 1.1539635706393438, -3.0561669901632746], [-0.6701193208132341, -0.7509761271645219, 0.7841540433606874], [1.063523285684798, -0.2422313113494405, 1.8669830515530441], [-0.36698305155304395, 1.3092245968434364, -0.4769970495027866], [0.3139968222746061, -0.4536758060963066, 0.2535150985320366], [0.3497748532990583, -0.9234353778665875, -0.11318391779543566], [-1.2712549413456418, -2.761988888368519, -2.010067422590644], [0.16044477748116692, 2.491791165160196, 0.7794967329444435], [1.3899296286467089, 0.2599811279190582, 1.3473330176422735], [-0.6990128583397078, 5.943621392752634, 1.707216489480723], [-1.2762678378458074, -0.7436172297936039, 0.8298815464698974], [2.047815920889902, -5.451004574051236, -2.512003198540189], [0.5818472436874798, -0.7172995231677343, 1.028159815997211], [-0.7871331609174469, -0.2615127499293164, 0.21873444310882842], [-0.12595683011484562, 0.8353714486923972, -1.1847824767177844], [0.9973279006717974, 0.8572530021005597, -2.330337737397075], [-1.5060501671254594, -1.2634710752402807, 0.07475763772889771], [0.2348524664664977, 0.2789789649149282, 2.2344422415452905], [2.5538973102080957, -1.7602161616476992, -1.5759098233691173], [-0.9976010948582251, 1.5633949277813337, 1.1280057865130535], [-1.95247114982663, -0.15392237469059675, 0.17812044134303995], [-2.3062142570939423, -1.0309611405120092, -2.920706037851705], [2.6467182873586546, 1.6364071582080544, 2.4829405408030696], [-0.352168554742044, -0.11198880164020586, 0.028464752746252035], [0.9698220161557501, -2.0750052470629456, 1.1658757044507235], [-0.11938108941168717, 1.6578984342070342, -0.9442198181133816], [-0.3859206123712735, 0.2916764236018962, -0.03787898104639444], [-0.683744338809359, -0.826082846353855, -3.922292298699249], [-0.2505429192403294, -0.3891820305873415, 2.9236548004988614], [0.9046760437318847, 1.142125155894143, 0.8368458300159755], [3.1744427272238442, -4.237939994414696, 3.240959006995506], [-2.739673693394598, 1.1215011630266793, -1.8459861269390283], [0.07474462848192495, 2.458127570410381, -0.8052420327035122], [-0.06032561277889657, 1.8717747908546727, 1.5404813074466663], [0.605081758780808, -1.2541434451608202, -1.8831882368654307], [-0.40381396429915717, -0.7023128706551283, 0.4094842614130124], [3.173467033700888, -0.6717931772570609, 0.33987611727749417], [-0.572927236679832, 1.0711163495012255, -0.475765507456033], [-2.7680815523674225, -0.014727031307186481, -0.06346387679028921], [0.9990624669348307, -0.6419759831955221, 1.3085611252478262], [0.01995726896011018, 0.019471590406460914, 0.010262084289512986], [-0.7110724302834455, 0.261373550986708, -1.2051896488023688], [2.191941031685322, 2.9892517601511153, 0.8484977788879002], [-2.389820350972138, -1.6340004475180958, -1.3846001738035396], [0.10110396469810742, -1.2913152001776196, 0.675097525988139], [1.887164730023434, -1.950424361636251, 0.24978231193398934], [0.0525048871404461, 0.510270366843419, -0.3359924234145631], [-1.6722953341902091, 1.4585750885062436, 0.22353312067550948], [0.6286068137231945, 0.12049424731098865, 0.6166643250022116], [-0.5535261130278069, -0.48726568177994245, -0.8094180009817645], [0.22272524643850183, 0.011820982354257407, -0.06398728216015943], [-0.4108168419445875, -0.35494039163037083, 0.05210463597525121], [0.1109563010721354, 0.6258748718589173, 0.011508543606128569], [0.13029888311278323, -0.2963740626837556, 0.15316567015834856], [1.126024044557538, -0.7452737405748006, 0.16446463479574613], [-0.04032641067937757, -0.18797668049115976, -1.082855026686302], [-1.1716604829379391, 0.9658064952568285, 0.5536258505879312], [1.487616064165075, 1.0081862854783847, -1.9256330733218505], [-0.986296059238907, -0.9932386607066969, 2.300420805775412], [-0.041316457738160284, 0.6424139611769378, 0.01676440947558858], [0.9631873001996486, 0.8052160142095668, 1.0545208867796563], [-0.41665625926908845, -0.0737702358836661, -0.4839092960609735], [-0.21845170880795403, -0.8738051006655531, -0.6797721820670133], [-0.014737915710487014, 1.8175609223035734, -2.496162272143039], [-0.6216815579180348, -1.5281355320695285, 1.0200247002235856], [1.0786790584080497, -0.12353624289478293, 1.5926093600664686], [-1.3547959889889734, 2.438609363535601, 1.241632885988694], [-0.11689458867362922, 0.1025414864885961, 0.47346287074185667], [1.7197010301589037, -2.6298496304506576, -0.8648330566700144], [0.5706766369535465, 0.730490899598101, 0.7080889763110285], [-0.15796348044189812, -0.17474497539517755, -0.6793168584229671], [-0.5463623543614801, -0.525079226314064, 0.010300461568082593], [-1.840647999264544, 0.7617434472422997, 0.39658992945519006], [2.4071356586928654, -0.36552384768426727, -0.3152179569237814], [-0.7747787127089936, -0.3448434814132552, 0.09541675556318764], [-1.9875744345747623, 1.8107093855645924, 1.0652318334538857], [0.13265355681485066, 0.14592949335054023, -0.06476740333695857], [1.5385385932320694, -2.3743480199058826, -1.5555416790254513], [-1.7895216586616434, -0.9777619932247841, -3.1232513403860795], [1.774508987655092, 1.1481224187485797, 3.3889955647140653], [0.11286389031990605, 0.14224744281568671, -0.23457797135537273], [-2.1727307103222304, -1.9343102410526736, 2.8786644880514403], [-0.3951385311345971, -0.1875668892115182, -1.0003503823851327], [2.4560937914669747, 2.034511797652438, -1.8227819667553031], [1.8616449238785595, 0.5356817625968538, 3.2014455875236116], [-0.36433436886939236, 0.9174814791687264, -1.878674028165887], [-1.6816619920105877, -1.0361691757167661, -1.1363533866539002], [-0.5392809875926475, 1.101063636032492, 0.46411355858410824], [0.5548140284781089, -1.48669240763001, -0.7395453354911338], [0.26265235996412917, 0.5982475677044576, -0.08527431298166736], [-3.13898385639179, -2.0766660942598, -1.987392305117144], [3.2200097829537233, -0.058661296449516315, 1.1318521872013294], [-0.6260873562261389, 2.0925200299039224, 0.8237628639770482], [-0.7264883879461521, 0.03243148896902585, 0.8366983918836175], [1.1474199194120513, -0.08395560898019645, -1.7843526511978047], [-0.5823415950724442, 0.7741716145169318, 1.288557239819397], [-0.3852870620437006, -2.949326381191751, 1.3264184849257519], [0.5292248396827132, 2.050422106700109, -0.03873316820262509], [-0.36161283440269343, 0.6155195112686097, -1.072868261426889], [-0.5661364097600574, 1.82025817284259, -1.6977457576845623], [0.8855220957723416, -1.0600498167430743, 1.3604029744342279], [-0.34558110571661005, -0.6666631975341406, 0.6221845821343144]] | null | [] | null | null | null | -25.939549 | null | 6.3417 | 1.937468 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 9450639223730239371320885372337198686929631176996278428182314084654292914132912976430719175862735946712806554027996586099440012707549553436598944286297637 | PO_9450639223730239371320885 | null | null | null | [
"water_90k_train_56293"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:53 | 12388494140742871367789165702181375930254477179993897093714514754145249635487764204211598624670735281956228202861630301243877910219345184498646124263085831 | CO_1238849414074287136778916 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
-0.52849,
4.0235,
9.15414
],
[
3.61397,
7.05035,
-1.00155
],
[
9.61224,
6.98099,
-2.58902
],
[
-0.14827,
7.82643,
8.03039
],
[
0.1951,
1.84867,
1.38656
],
[
0.56582,
9.15194,
-1.01848
],
[
-1.52938,
10.67082,
0.90764
],
[
9.30896,
7.78398,
3.53505
],
[
6.43169,
10.0782,
-1.64245
],
[
3.93524,
3.19773,
6.82138
],
[
3.48769,
6.2323,
7.79225
],
[
9.56973,
4.34646,
-1.42496
],
[
5.87686,
7.69746,
2.06006
],
[
4.61648,
3.88175,
1.37753
],
[
9.6413,
0.66068,
5.48246
],
[
2.95391,
7.99817,
4.85147
],
[
6.06056,
8.54511,
6.36843
],
[
1.86216,
1.2112,
8.45778
],
[
8.71591,
4.16737,
2.80391
],
[
2.28135,
10.95103,
3.95317
],
[
-0.08393,
11.02957,
8.04995
],
[
2.33663,
3.18912,
-0.62188
],
[
8.13384,
0.33835,
-1.83205
],
[
8.00541,
10.54616,
5.2848
],
[
7.41842,
3.80333,
7.58701
],
[
-0.81812,
8.26774,
2.80063
],
[
5.98517,
0.50142,
1.25863
],
[
-2.47455,
9.32494,
-2.40594
],
[
3.62656,
9.1291,
-3.81326
],
[
1.26267,
5.34803,
1.08626
],
[
7.18467,
5.55771,
-0.24638
],
[
2.55778,
8.79606,
1.80949
],
[
8.26621,
8.77949,
0.53201
],
[
0.32258,
2.14406,
6.00597
],
[
6.41449,
2.55268,
4.25774
],
[
1.24069,
5.59953,
6.04978
],
[
7.3481,
6.0822,
4.97261
],
[
4.89833,
2.08853,
9.81803
],
[
10.31088,
2.37611,
8.72262
],
[
1.62736,
9.33952,
-3.24117
],
[
7.61316,
9.69885,
-4.98366
],
[
-1.53567,
7.58761,
-1.92341
],
[
4.59469,
7.43377,
-3.24905
],
[
4.55581,
2.04772,
-0.49917
],
[
9.83732,
2.18446,
-1.58668
],
[
1.52703,
5.68116,
-0.87747
],
[
7.70653,
5.67963,
-2.22054
],
[
-1.40445,
10.86471,
-1.56189
],
[
4.69354,
10.75321,
-3.2305
],
[
-0.6639,
5.83158,
1.70164
],
[
5.36047,
5.9335,
0.35511
],
[
1.96981,
3.57669,
1.87296
],
[
8.02889,
3.91445,
0.50427
],
[
2.91124,
9.1413,
-0.11929
],
[
9.08399,
8.92198,
-1.37004
],
[
4.82161,
1.88198,
3.02924
],
[
11.17728,
1.27048,
1.71391
],
[
2.46833,
6.65228,
2.35298
],
[
8.49744,
6.74209,
0.93664
],
[
0.79742,
9.87042,
2.15329
],
[
6.34232,
9.40357,
0.56668
],
[
2.36105,
1.71933,
5.92795
],
[
8.26276,
1.6854,
3.75706
],
[
-0.08656,
4.17846,
5.11488
],
[
6.11631,
4.6131,
3.80484
],
[
-2.45911,
9.58984,
4.75017
],
[
4.01072,
9.12014,
3.10819
],
[
-0.20686,
2.01213,
7.97939
],
[
6.01479,
2.08328,
6.26246
],
[
0.5321,
7.32571,
5.4505
],
[
7.0296,
7.86211,
4.12057
],
[
3.1512,
5.41007,
5.49767
],
[
9.29369,
5.6238,
4.64139
],
[
4.2662,
0.21367,
9.38024
],
[
9.42244,
0.72939,
7.95272
],
[
1.0888,
5.60339,
8.17349
],
[
6.64711,
6.17807,
6.87484
],
[
-1.92297,
9.69203,
7.90679
],
[
3.8898,
9.46612,
6.64142
],
[
3.60402,
3.5267,
9.16474
],
[
9.917,
4.13053,
8.065
],
[
0.24345,
1.90813,
11.27323
],
[
6.84182,
2.27687,
9.31926
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2144027908872653259131370146067644476042179018450774773319327537983906311459006560585426298768328877566553924168472698412095166624769563310282368585362369 | 1 | VASP | DFT-PBE | null | [[0.178062, 0.239918, -0.102159], [0.064438, -0.187279, -0.179004], [0.288771, -0.109958, -0.113002], [0.165433, -0.085862, 0.099387], [0.065948, -0.130033, 0.189272], [-0.108953, -0.096166, -0.021374], [0.02935, 0.672261, -0.010752], [0.311634, 0.236846, 0.018714], [0.231044, 0.308889, -0.494313], [0.04772, 0.311243, -0.161134], [-0.346126, -0.731019, -0.309458], [-0.130888, 0.343575, 0.075522], [-0.312504, -0.347796, 0.028718], [-0.063314, -0.4938, 0.078648], [0.117263, 0.106912, 0.065766], [-0.376343, -0.554596, 0.570049], [-0.051181, -0.587065, -0.064295], [0.806397, -0.221399, 0.047356], [0.041201, -0.366426, 0.044789], [0.051141, 0.337027, -0.140902], [0.568819, 0.411737, 0.086905], [-0.011149, 0.079088, -0.252657], [0.265105, 1.084737, -0.264038], [-0.428986, 0.710869, -0.653851], [-0.084599, 0.084425, -0.076513], [-0.076123, -0.372358, 0.25701], [0.082096, 0.236986, -0.071661], [1.365018, 0.336949, -1.050285], [0.07467, 0.06994, 0.613356], [-0.660899, 0.416792, 0.680972], [1.753693, -0.493426, -1.157017], [-1.96382, -0.673476, -0.968488], [1.500198, 1.00472, 0.030575], [-0.227364, 0.253303, -1.494094], [-0.317472, -2.246538, 0.185661], [-0.628515, -0.840142, 1.24762], [0.019821, -0.831327, 0.8825], [0.053223, 0.514678, 1.151937], [0.730497, -2.352854, 2.361192], [0.232496, -0.092932, -0.348019], [0.166556, 0.182808, 0.584729], [-0.107922, -0.111821, 0.270175], [-0.022288, 0.377385, 0.804197], [0.038956, -0.101287, 0.052933], [0.80364, -0.757648, -1.393531], [0.241923, -0.2624, 0.096586], [-0.953835, 0.107458, 0.564457], [0.169396, 0.220599, 0.35017], [-0.191634, 0.597185, 1.178516], [0.340309, 0.20922, 0.037344], [-1.568981, 0.379594, 0.276836], [-0.04932, 0.638704, -0.5182], [-0.17094, -0.729471, 0.338283], [0.354209, 0.012567, -0.282448], [-0.340555, 0.395999, 0.157749], [1.117828, 0.53334, 0.313825], [0.821954, 0.252532, 1.042939], [0.152289, 0.272179, -0.607372], [0.203173, 0.261215, 0.632255], [0.57892, -0.402206, 0.428311], [0.12056, 0.317599, 0.165235], [-1.112168, -0.501449, -0.272102], [-1.107927, 1.346112, -0.204388], [0.590593, -0.506957, 0.862443], [0.260456, 0.426707, -0.038854], [-0.608714, -0.552237, -0.966931], [0.627273, 0.874163, 0.662692], [-0.756014, -0.136606, -0.388731], [0.441078, 0.943838, -0.707738], [-0.812664, 1.576047, -0.470777], [-0.789509, 0.839723, -0.262934], [0.71583, -0.279036, 0.165736], [0.17958, -0.320243, 0.122085], [-0.657585, -0.575336, -0.508983], [-0.439211, -0.692891, -0.447708], [0.059026, -0.05545, -0.74807], [0.326863, -0.510466, -0.433865], [-0.354349, -0.94263, 0.684609], [-0.662062, -0.978559, -1.829044], [-0.185464, 0.001879, -0.199179], [-0.988129, 2.153452, -1.030015], [0.780769, -0.061554, 0.271674], [-0.465968, -0.381209, 0.477197]] | null | [] | null | null | null | -358.34096 | null | 3.412444 | 0.917678 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 10541299755610623051241787413836917952925193243975850237493513634079639040849087132144147621518822848223662944763308283557552250077313026243041417332584456 | PO_1054129975561062305124178 | null | null | []
| [
"lips_20k_train_10003",
"lips_22232"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:36 | 1056274865319856360970162753490577012001812174726315212139170122609546585140909493143533832774271654771926297786607355297177938493999714441998070338744579 | CO_1056274865319856360970162 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H6 | CH | AB | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5,
0.5
]
| 2 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
60.27000000000001,
316.579,
67.78900000000002
],
[
61.46800000000002,
317.271,
68.00300000000001
],
[
61.74000000000001,
318.091,
69.08800000000001
],
[
60.64400000000002,
318.468,
69.89600000000002
],
[
59.363000000000014,
317.836,
69.63600000000001
],
[
59.158000000000015,
316.866,
68.63500000000002
],
[
60.09100000000001,
315.838,
67.03300000000002
],
[
62.301000000000016,
316.982,
67.40000000000002
],
[
62.756000000000014,
318.406,
69.28500000000001
],
[
60.70600000000002,
319.271,
70.67700000000002
],
[
58.51900000000002,
318.22900000000004,
70.20000000000002
],
[
58.21700000000001,
316.342,
68.48500000000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10952865487951329400961364245116898529259960829502874338403041105569860653939915645213718440776474179572909480023012193251799640606736123196713238200314742 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.303183102549292, 0.9909674196418814, 1.3822314501147415], [0.2738486035874299, -1.412217244017047, -0.16779930374510202], [-1.442121860218243, 0.43330283965842925, 0.5581784972758637], [-1.0483225876953337, -0.4881646034000968, -0.34642708837441655], [0.7781319762086891, 0.9592269385078914, 0.18531120720608207], [1.6990305509155905, 0.5516212123577439, -0.014078836036654854], [0.4354952620322525, -0.28067439936306726, -0.6668997923724184], [0.7097990851897529, -0.13415863996128446, -0.683609909923974], [0.1954958864761072, 0.35507563576189954, -0.020878467614780582], [0.04250058541611377, -0.8646174500835193, -0.5558324617137862], [-0.1528782178372387, -0.22820238225330564, 0.20831446992522284], [-0.18779649374775592, 0.1178437953697488, 0.12148929859344022]] | null | [] | null | null | null | -6,354.060802 | null | 2.142631 | 1.109219 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 1107666068099378600621436958873452541437140458852353681100043336034269373102513942912881315514820420711077173321302449418380568209660566468350701519122667 | PO_1107666068099378600621436 | null | null | null | [
"benzene_10k_test_1947"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 10767110693389620993952601477682070719164325541114236576299885173090327455530009097593367989889593378909143627797969583604811370714339309324115186862844720 | CO_1076711069338962099395260 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
5.26335,
11.548421769470215,
12.187088769470215
],
[
5.13231,
11.604132769470215,
0.751962
],
[
5.15915,
10.528247769470214,
12.066515769470215
],
[
5.2678,
5.39013,
6.8405977694702145
],
[
5.63916,
6.21966,
6.378577769470215
],
[
5.79191,
5.19826,
7.707147769470215
],
[
12.101289769470215,
4.30278,
7.935077769470215
],
[
12.020175769470216,
3.53051,
8.602457769470215
],
[
12.024049769470215,
3.94951,
6.969337769470215
],
[
9.909397769470214,
3.92781,
11.071727769470215
],
[
10.484067769470215,
3.31885,
10.612257769470215
],
[
9.283397769470215,
3.45042,
11.725345769470215
],
[
9.449877769470215,
4.64628,
6.628897769470215
],
[
10.350767769470215,
4.22869,
6.875117769470215
],
[
9.171987769470215,
5.14336,
7.458917769470215
],
[
11.386317769470216,
11.535835769470214,
11.317457769470215
],
[
10.765077769470215,
10.727687769470215,
11.528508769470214
],
[
12.304133769470214,
11.154287769470216,
11.482348769470216
],
[
0.926529,
6.268767769470215,
12.312187769470215
],
[
0.615385,
6.2640677694702145,
11.338657769470215
],
[
0.691352,
5.43191,
0.357752
],
[
3.25658,
4.08306,
5.58277
],
[
3.92413,
4.61,
6.09743
],
[
2.43143,
4.63037,
5.47686
],
[
11.172427769470215,
1.59647,
9.802977769470214
],
[
10.988527769470215,
0.691848,
10.194607769470215
],
[
12.161228769470215,
1.69805,
9.667227769470214
],
[
3.95002,
1.41962,
8.925347769470214
],
[
4.25354,
1.85668,
9.761417769470215
],
[
3.66719,
0.453263,
9.014457769470216
],
[
5.10191,
4.06344,
12.061958769470214
],
[
5.55987,
3.3804,
0.230779
],
[
4.39426,
3.56626,
11.508006769470216
],
[
10.698927769470215,
2.43066,
3.21258
],
[
10.363077769470214,
3.34305,
3.07891
],
[
11.340907769470215,
2.17089,
2.49707
],
[
9.604587769470214,
9.208007769470214,
12.053058769470216
],
[
9.107887769470215,
9.882517769470216,
0.195376
],
[
8.992757769470215,
8.712977769470214,
11.436157769470215
],
[
6.709717769470215,
11.692441769470214,
4.56117
],
[
6.357797769470215,
12.246154769470214,
5.30351
],
[
7.531337769470215,
12.152940769470215,
4.12382
],
[
8.672987769470215,
10.086537769470215,
8.301277769470214
],
[
9.286827769470214,
10.840907769470215,
7.992697769470215
],
[
8.396577769470216,
10.216997769470215,
9.264777769470214
],
[
12.330737769470215,
8.323867769470215,
6.312637769470215
],
[
11.548990769470215,
8.579237769470215,
5.70858
],
[
0.354553,
9.171007769470215,
6.637947769470215
],
[
10.593097769470216,
7.853127769470214,
8.537207769470214
],
[
11.183217769470215,
7.908177769470215,
7.687697769470215
],
[
10.034157769470214,
8.707857769470214,
8.699247769470215
],
[
5.02458,
8.678287769470215,
11.688997769470214
],
[
4.46498,
7.914927769470215,
12.104146769470216
],
[
4.78512,
8.834927769470214,
10.736977769470215
],
[
1.63454,
10.082157769470214,
11.583678769470215
],
[
1.99421,
9.377107769470214,
12.205425769470216
],
[
1.63878,
10.980597769470215,
11.989076769470215
],
[
7.178867769470215,
5.67244,
0.160226
],
[
6.247287769470215,
5.35274,
12.290575769470214
],
[
7.9319077694702145,
5.214167769470214,
12.060282769470215
],
[
3.87591,
7.6673377694702145,
2.64483
],
[
4.84388,
7.4635077694702145,
2.87845
],
[
3.73638,
7.399947769470215,
1.67156
],
[
11.603845769470215,
4.9924,
3.56883
],
[
10.687487769470215,
5.40807,
3.68324
],
[
12.306305769470216,
5.71891,
3.53613
],
[
2.83134,
1.39266,
6.305637769470215
],
[
2.90766,
2.36034,
6.10808
],
[
3.00917,
1.27849,
7.278317769470215
],
[
10.226427769470215,
8.731947769470215,
4.81472
],
[
9.678607769470215,
7.895607769470215,
4.61468
],
[
10.177367769470216,
9.331117769470215,
4.03437
],
[
7.000837769470214,
3.44659,
5.80562
],
[
6.358207769470215,
4.20144,
6.09132
],
[
7.914117769470215,
3.65563,
6.02771
],
[
12.216496769470215,
12.360766269470215,
5.51154
],
[
11.504492769470215,
0.162993,
6.202947769470215
],
[
0.479144,
11.862543769470214,
6.046707769470215
],
[
4.89031,
12.354575069470215,
2.44186
],
[
5.46091,
11.867956769470215,
3.12328
],
[
4.05523,
0.313243,
2.86365
],
[
8.189887769470214,
1.97645,
12.178346769470215
],
[
8.080327769470216,
1.13817,
11.587880769470214
],
[
7.380427769470215,
2.13289,
0.335096
],
[
3.21252,
9.715867769470215,
4.54797
],
[
3.30484,
8.882467769470214,
5.1235
],
[
3.54593,
9.556637769470214,
3.61832
],
[
2.94018,
4.78258,
8.635597769470214
],
[
2.42435,
4.7965,
7.772187769470215
],
[
3.56795,
5.5588,
8.849797769470214
],
[
7.247707769470215,
9.415817769470214,
3.24651
],
[
7.154107769470214,
10.038177769470215,
4.01475
],
[
7.4532577694702145,
9.913727769470215,
2.35543
],
[
1.81148,
6.466587769470215,
5.77023
],
[
1.13351,
7.144937769470215,
6.142897769470215
],
[
1.69595,
6.5079677694702145,
4.74998
],
[
6.671687769470215,
6.577817769470215,
2.7723
],
[
6.836337769470215,
7.543737769470215,
2.95556
],
[
6.802397769470215,
6.4142177694702145,
1.78854
],
[
2.45251,
3.38944,
11.092947769470214
],
[
2.34259,
3.94685,
10.260357769470215
],
[
1.69966,
3.47085,
11.803298769470215
],
[
11.737766769470214,
8.710097769470215,
1.29963
],
[
12.224583769470215,
7.796657769470215,
1.16334
],
[
10.914487769470215,
8.727207769470215,
0.718826
],
[
0.808197,
7.3165977694702145,
3.25431
],
[
1.60261,
7.5950077694702145,
2.75476
],
[
0.132556,
8.039077769470214,
3.25019
],
[
0.0409294,
2.72081,
5.71758
],
[
12.070378769470215,
3.06868,
4.83844
],
[
0.181786,
1.70266,
5.55127
],
[
2.77561,
12.435964589470215,
4.10497
],
[
2.95029,
11.416027769470215,
4.1438
],
[
2.85184,
0.408814,
5.05497
],
[
6.093047769470215,
10.048537769470215,
7.092677769470215
],
[
6.328797769470214,
10.459267769470214,
6.16843
],
[
6.951907769470215,
9.882037769470216,
7.654807769470215
],
[
7.652717769470215,
12.135571769470214,
10.599447769470215
],
[
6.784497769470215,
12.106520769470215,
11.156627769470216
],
[
7.531657769470215,
12.296540769470214,
9.591227769470215
],
[
9.006787769470215,
5.82955,
9.187827769470214
],
[
9.522897769470216,
6.655107769470215,
8.900187769470215
],
[
9.550267769470215,
5.273,
9.822847769470215
],
[
0.0930784,
6.188087769470215,
9.733107769470216
],
[
11.865681769470214,
6.912047769470215,
9.572267769470216
],
[
0.0752915,
5.57884,
8.914637769470215
],
[
2.42283,
0.0621848,
0.200076
],
[
3.41218,
0.00953949,
0.0319136
],
[
2.26219,
0.755005,
0.932055
],
[
3.6102,
6.579367769470215,
0.0585538
],
[
4.21944,
5.71446,
12.344703369470215
],
[
2.71014,
6.397417769470215,
12.096296769470214
],
[
2.84447,
11.365187769470214,
9.592227769470215
],
[
3.59371,
10.682297769470214,
9.525157769470216
],
[
2.17038,
11.063867769470214,
10.326897769470214
],
[
11.016997769470215,
1.30482,
0.675487
],
[
10.112457769470215,
1.70859,
0.413158
],
[
11.142327769470215,
0.353031,
0.272477
],
[
8.875427769470214,
0.191577,
3.30307
],
[
9.442037769470215,
11.843917769470215,
3.05276
],
[
9.423157769470215,
1.03718,
3.30182
],
[
1.44746,
10.610467769470215,
7.049237769470214
],
[
1.71309,
11.070637769470215,
7.948937769470215
],
[
2.22321,
10.372707769470214,
6.42483
],
[
2.45199,
1.85091,
2.17933
],
[
3.15798,
2.549,
2.38202
],
[
2.45873,
1.23674,
3.01277
],
[
1.05156,
1.69001,
8.570697769470215
],
[
1.85248,
2.01022,
9.155457769470214
],
[
1.27593,
1.53492,
7.593737769470215
],
[
10.885917769470215,
10.888527769470215,
2.9461
],
[
11.278237769470215,
10.239807769470215,
2.21582
],
[
11.673313769470214,
11.390107769470214,
3.3124
],
[
4.63404,
9.239327769470215,
9.077607769470214
],
[
5.28393,
9.643457769470215,
8.371717769470216
],
[
3.88635,
8.631747769470214,
8.719297769470215
],
[
5.92672,
2.12457,
1.27773
],
[
5.57152,
2.79304,
1.92692
],
[
5.75074,
1.16138,
1.56936
],
[
4.46537,
3.88859,
3.18483
],
[
4.01113,
3.99135,
4.08596
],
[
5.27696,
4.4814,
3.07866
],
[
0.531354,
3.60221,
0.830991
],
[
12.338751769470214,
3.02212,
0.36973
],
[
1.17255,
3.04777,
1.41152
],
[
7.883797769470215,
11.211777769470215,
0.982975
],
[
8.248147769470215,
11.938608769470214,
1.61705
],
[
7.0100777694702145,
11.460068769470215,
0.473846
],
[
10.113877769470214,
0.737405,
7.323327769470215
],
[
9.170217769470215,
1.07144,
7.4956977694702145
],
[
10.783497769470214,
1.31654,
7.8984277694702145
],
[
6.549857769470215,
4.40384,
9.441767769470214
],
[
6.30151,
4.23299,
10.411887769470216
],
[
7.461267769470215,
4.81812,
9.332797769470215
],
[
7.737967769470215,
8.252677769470214,
10.520277769470216
],
[
7.687847769470215,
7.4404477694702145,
9.893867769470216
],
[
6.872787769470214,
8.463687769470216,
11.079727769470214
],
[
7.295257769470215,
0.993899,
8.186537769470215
],
[
6.933117769470215,
1.85454,
8.607987769470215
],
[
6.718507769470214,
0.695384,
7.425257769470215
],
[
5.58915,
1.11133,
5.99079
],
[
4.60169,
1.40668,
6.06576
],
[
6.1412,
1.9276,
5.78833
],
[
2.73215,
7.648227769470215,
8.312947769470215
],
[
2.29591,
7.319567769470215,
7.451087769470215
],
[
2.07907,
7.538477769470215,
9.076837769470215
],
[
6.3325977694702145,
7.5945377694702145,
5.83869
],
[
5.958737769470215,
8.563467769470215,
5.86702
],
[
6.895757769470215,
7.587807769470214,
4.99827
],
[
9.138957769470215,
6.206007769470215,
4.28629
],
[
8.223667769470214,
6.129297769470215,
3.84817
],
[
9.118117769470215,
5.5647,
5.07778
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2820568417638340417129469783696893857852088323384320130796375308768660950262132881732346662747137528525510060869300931946454951962726488105050997850252880 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.014001462239359736, -2.640521549383969, 1.337068721780775], [-0.12469103038439723, 1.4780065670678717, 0.2304492700077882], [0.20715144324585916, 1.0901141864970956, -1.343261123339803], [0.8761988021085387, -0.8598505150794519, 1.0765715603984645], [0.10392957314058832, 0.6651020878974108, -0.07403692544660745], [-0.8173059410629075, 0.09218005491636788, -0.7278586952939483], [-0.7120914879629774, -0.9367004733631331, -0.5968338962000856], [0.26683613379056503, 0.4979376007132536, -0.5218008960769315], [0.810567151131024, 0.10407657763138038, 0.8299509291204188], [-3.83483546771712, 3.9889863715128713, 2.9624874027125148], [3.320718700185425, -3.9837219629045655, -2.6501874198847206], [0.3670997011342329, -0.2216415761656719, -0.48595174783569495], [1.1510408264861332, -0.7988067918676595, 0.0440857361412492], [-0.5880266359995351, 0.10554445433147214, -0.7969768244601595], [-0.8542261839715669, 0.8282467177669887, 0.7395279898285033], [-1.6868353358900838, -2.627841870001197, 0.9983426219356719], [0.4294361098535506, 2.0131202592135824, -0.7379408616978281], [1.0723348823010062, 0.38496009630311895, -0.270662586966816], [0.637184243893893, 2.1314523696777004, -0.789002156065865], [-0.29014827072416405, -0.2686899514841816, -0.12278300749506083], [-0.6374531016646632, -1.9526836341938516, 0.8936095109737334], [-0.19050134168700447, -2.588003219354984, -1.0799539646113792], [2.054559047237443, 1.2879067774707595, 1.5096103643803347], [-1.839785052548685, 1.1567345402445393, -0.21211794009848867], [-1.4425607054827905, 1.3907665568686223, 0.016760940343062518], [-0.3921264568188402, -1.3681261307203827, 0.7090646698339848], [1.6295209301438127, 0.044739667622412674, -0.612783232988675], [-0.48522323000522105, 0.1432244372633401, -2.7304631465378923], [0.4536324419397308, 0.550885235892339, 1.936435084724889], [-0.23163658061483436, -0.9090037865581522, 0.8731806568108611], [-0.3257571815379705, -0.6299771210709906, -0.687412946455674], [-0.1591555611061676, 0.18554178309942707, -0.007979828728927187], [-0.010365507802946334, 0.7205431620796061, 0.40226846575879466], [-0.6506835058359483, -2.8262415591669225, 1.9922881183945547], [-0.663666734314751, 2.978124517573758, -0.33237585275613907], [1.1368737565328102, -0.5727797985474742, -1.5287382938459324], [2.16483843382543, 1.6897494072119796, 2.075842175284859], [-0.2679085293826852, -0.17586420427639965, -0.342974486264837], [-1.6413593448890138, -0.9516827894600816, -1.3736724063464312], [2.0586439507868857, -1.823601549314586, -2.6086098665598176], [-1.2559517304900323, 2.0847925372021097, 1.9758791215462617], [-0.7858365726358295, -0.48109062588354473, 0.5351787383805743], [0.3852705836642018, 0.3935787224225646, -0.47312463032056523], [-0.22835694945300453, -0.2004091841814495, -0.05220567446007288], [-0.15702464645203143, -0.05705942450560525, 0.6397123742222639], [0.7627885234157772, 0.19381132775843735, 0.8445863319647606], [-0.5898739490696654, -0.16044781297212724, -0.39519143540561963], [0.09495102452156326, 0.07355601695018152, 0.029404974389129125], [0.20516406394998898, 1.0352021550251251, -0.6401286701253918], [-0.8794597866830409, 0.198705840111151, 1.0056581551500139], [0.7098365518210343, -1.0561427062355921, -0.5889546289502579], [0.44031964587095174, -0.5696445700270419, 3.2054003986033273], [0.49343206484502516, 0.5687686140642101, -0.6016126262547419], [-0.6078006913981124, 0.36728703429064047, -2.6926756204977162], [-0.7388948731424964, -2.3043018977889482, -1.8381285417674882], [0.15524281325833067, -0.4803664444687284, 0.4862856518413288], [0.4585629465424023, 2.9757221432994574, 1.7515780216577943], [0.20237314683276872, -1.0623481170415932, -1.3627836666302409], [1.2081644299434704, 0.17978649223868326, 0.4881329649114591], [-1.1910746158369367, 1.030661927831636, 1.0824040394579133], [0.5200619933982408, 0.15501081502065, -0.43831622183714847], [-0.16965402341317543, -0.12156230648745128, 0.36282616350368513], [-0.4555101099194641, -0.20506345910673304, -0.07301700048394398], [-0.09900080310417979, -0.12178736646007982, 0.12025834629921614], [-0.4808911507632959, 0.25887707649263764, 0.1785961461406768], [0.5544410967315568, 0.3908311694619202, -0.1711162627729123], [-0.3072237746590276, -1.9933331945680324, -0.7151139696763126], [-0.04769753674244987, 2.933403062897107, -1.1154518631843513], [0.6575003512496682, -0.5292378489296858, 2.234940929345912], [-0.27591875638537205, -1.8513719551857462, 1.63173250212918], [0.1748243318017113, -0.326176079290493, 0.2976355259985464], [0.08472402183472012, 2.2491687091184414, -2.0962797022790465], [-5.656333855437778, -0.3451062682021047, -0.9716303014849622], [0.6459438035222103, -0.8629597251059387, -0.2674579757958624], [4.917972361421165, 1.1761573459748522, 1.198398821882594], [-0.025896944214614415, 0.14419102431341532, 1.5113362578120528], [-0.6186460669577268, 0.18813799515362187, -0.8744165352732722], [0.45727069467644266, -0.44351558421059023, -0.5987202370111342], [0.40082140385385934, -0.13939755044552335, -1.261671462742384], [0.29868407130454994, -0.07458895115981773, 0.7353216666406482], [-0.16971906964803915, -0.24705600741006706, 0.3696798684504946], [0.3303143207525242, -0.5087135936223467, -0.5516527814637311], [0.15627834931736145, 0.7023562348117042, 0.45844152690399], [-0.17290850336419125, -0.19918327947505088, 0.13824406388060634], [-0.4217511140251824, 0.5765481437539136, 1.7222161512403018], [-0.047773424016457566, 0.010008273881074668, -0.27317640712351676], [0.43837259524069705, -0.6798502375488497, -1.381425917542189], [0.3503173388978219, -0.8949884911528447, 2.179751367271857], [-0.05794015052566031, 0.7252178181584804, -0.9177546733551543], [-0.542789147859632, -0.03807659150791049, -1.0854655489121667], [0.4489274309512534, -1.5708188713871152, -3.775409227545606], [-0.168334452128573, 1.9632471427357232, 1.5459365183439056], [-0.280409114798799, -0.7976446324714275, 1.8691209044722321], [-0.8649891676336873, 1.0585494169255505, -0.7247494852674614], [0.13866816533191792, -0.6236849819518381, -0.10528687124141174], [0.30033407746226015, -0.23391883617542014, 0.7200227922006962], [-0.6055327460091967, -1.0891731842994001, 0.9671854754359398], [0.5166665799383535, 2.071700898331868, 0.4416118977369114], [0.36216876288999555, -0.7381229911554466, -1.4553834865822628], [-0.4410221452074801, -0.9690284520904124, 2.151178724504044], [-0.4112240313748346, 0.814474261638506, -0.8178133016948448], [1.1471727437195691, 0.2281453323689145, -1.47804559480879], [1.975159276547103, -2.2840031360958033, 0.37839779848849897], [-0.9608586449915267, 2.186216963017313, 0.3008960769314829], [-1.0598763601167709, 0.26162376217015054, -0.8520406304801452], [-0.901085491567406, -2.7686929869751418, 1.8153883780591242], [2.9668108091231247, 0.759870115678224, -1.6775293878889115], [-1.8360860899927667, 1.7454073021770542, 0.016090747303183103], [-0.5430883605400051, -1.8855299013205251, -2.233605313323377], [0.4041417973228704, 0.17612959291464372, 1.1930260028828492], [-0.19585724866568488, 1.8127691830019446, 0.7520081940910265], [0.5591504441356916, -0.9807584564441739, 1.0607479796639452], [-0.45355005004223664, 1.2725081654706831, 0.14693944455719124], [-0.3967078799610763, -0.30136614438876486, -1.2856908690697348], [2.1274368487787787, 0.7687814498545567, -1.198264392997209], [-0.4300930768256743, -0.5229847375514516, 1.887091010957255], [-1.095543378900389, 0.3296981160875817, -1.0939258958601108], [-0.6553798439931103, 0.04232723286378624, 0.4559914520574557], [0.666025744432476, -0.11728226423341712, -1.3281140234478668], [-0.31033818838430355, 0.23184646313266136, 0.7628579060662986], [-1.6579678168575558, -0.1621537588918203, -0.8712032512710034], [0.6363299700093493, 0.7251354262609864, -0.1497303616744115], [0.8311998168298026, -0.8816756950840657, 1.128374381843948], [1.1750992605544022, -0.5231495213464397, 0.1896258193657385], [-1.2459216010740435, 1.4071668808856002, -0.05745577289670831], [0.10839478034320127, -0.6194916680109556, 0.042436033532635], [-0.7140732299184926, -0.15335473788101914, 0.18034372165068266], [0.9231144831079265, -0.24542768333064477, -0.5447361984898866], [-0.2875195355525374, 0.17249784480141817, 0.10868618747539084], [4.5403572859588595, -3.7845287096735025, -0.3992897818436011], [-2.5796773012924255, 3.6418996622799487, 0.8949060992553507], [-1.843514370014206, 0.019208500068515367, -0.13662354534936766], [-1.302160575737234, -0.20445983004719753, 0.8331381946287421], [0.30421300126796796, -0.27818540084959054, -0.16165550473276405], [1.3173944039423222, 0.4349728453651522, -1.3620421395527942], [-0.29063178106998455, -1.4858858343176997, -1.0808862939777593], [0.5431577431905265, -0.4536584604336763, 0.1423454458095481], [-0.23792091418580327, 2.0080986898821016, 0.5731440574627111], [-2.2090221729605406, 0.3365826095855601, -0.09315444751462673], [1.4831495560377648, -1.1726968862801013, -0.020057917167522674], [0.8898194836890061, 1.032782435088194, 0.16981447079250597], [0.307650044318168, 0.8211566781668409, 1.3359716086194067], [-0.052326660456919444, -1.1898690922841288, -2.0714190313141247], [-0.18966181161569645, 0.3847710285804483, 0.678922244598127], [0.4059739329381991, -0.5069053082931347, 1.7645178859800212], [0.1654628776801217, 0.8209355209683042, -0.46874485050640663], [-0.7828878099886732, 0.1374296850201123, -1.121371070556952], [1.3559971761261238, 0.7163455117230662, 1.8121664212255402], [-1.3882774542811698, -0.7636861614568969, -1.5914211821762907], [0.25583421362571185, 0.22501877667979733, -0.19260493692249783], [1.115694702461176, -2.928958236848085, -3.2441419360881714], [-1.6289311776143816, 1.4778938202607748, 2.0061689849144773], [0.5224123306846506, 1.0783408179867584, 1.1329015997904643], [0.8053764615888973, 1.0604834583088327, 0.6594864296208411], [-1.4169845259343674, -1.0303627151512629, 0.2894453377460699], [0.38660923517769763, 0.03583110875210099, -0.6251940546006768], [1.1901813142114748, -0.9408764416413853, -1.7949681967275672], [-0.898717808618366, 0.9804202160228824, 1.688934161068354], [-0.3617442277971182, 0.1916804131043012, 0.39204146307195153], [0.1740442106249122, -0.887586229625351, -1.3747044732729357], [-0.2613037346946209, 0.169173982199881, 0.7843708641435666], [0.22679237068374866, 0.5388560188582043, 0.3104062701101276], [3.2453431232253216, 1.677312567106032, 1.649607207469736], [-2.6476332710624044, -2.2869779172369054, -1.4943808725909042], [-0.4962247165285084, 0.3894725704363995, -0.25036425891523695], [-1.2549370092261578, 0.40519858181862334, -0.05523379351376291], [-0.6779725695691163, -0.47537523004685067, -0.7849042432694493], [2.027872745280679, -0.20001587128130674, 1.1352909648177925], [2.488361060375048, 2.189790169519161, 1.9766553399489692], [-0.3500723314131685, -0.30999431062265725, -0.1055999604518892], [-2.169387333850234, -2.2051237352843733, -1.7276756985531982], [-1.104220546631212, -0.47945579718063597, -0.16028476374340214], [0.009934728271522064, 0.06795510248684765, -0.0632518260646334], [1.1230058992598604, 0.5499572429416162, 0.03028331538057251], [-2.223761649780664, 0.2231254976036967, 0.9369606583025881], [-0.3395305049495848, 0.6961248055117578, 0.7777925215910135], [2.144708792342931, -1.098205938114145, -1.8751788771458755], [0.8659605247409858, 1.0213776619087513, 1.7573541273136946], [0.26985644729607133, -0.6183858820182719, -0.4552585978113243], [-1.1208073365214661, -0.27646341019196446, -1.3434996262009702], [-2.3199390126501918, -0.2839480636169523, 0.5370910976855683], [1.200965979951883, -0.8391614759771245, 0.007416701791633493], [1.1714089708297992, 1.2864410689784966, -0.2630981434937287], [-0.5075601070574297, -0.12547678890155123, -0.5905460934965907], [0.5155607939456699, -0.058906303934169735, 0.053588557413276026], [-0.2659567086952072, -0.052040457023518984, 0.46396178403609284], [-0.7396147181416551, 2.752509483741043, -1.233380686992314], [0.37813284349182064, -2.1306934969376234, 1.1635383764112865], [0.4666069975872183, -0.8374572646236945, 0.017383909816430853], [-0.9422077212482631, -0.49316320707425504, 0.11793576207301484], [0.1371044538457936, 0.3596089767273245, -0.6395952909995091], [0.7693451838900423, 0.057705116797019326, 0.4827211181707958]] | null | [] | null | null | null | -25.779746 | null | 6.276488 | 1.773189 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 12139148458468700616138236134631973838052086081624065557994610936206363759473364185949698620285643375551038233326252891363952017534489272062043907571182069 | PO_1213914845846870061613823 | null | null | null | [
"water_90k_train_76793"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:55 | 1323678498634037890955447330319133982290290757088126559116211851966958174774519193614539862607009893292411671153416636974816834812516305852288566048898660 | CO_1323678498634037890955447 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.42401688,
3.95947251,
3.62183423
],
[
5.16079067,
2.6416317400000002,
3.7794695099999998
],
[
3.80379514,
2.13945411,
3.75440136
],
[
2.71697839,
3.11822021,
3.8412860699999998
],
[
3.12959262,
4.36727414,
4.00187139
],
[
4.34363647,
4.9698247,
3.71205733
],
[
1.5566548399999998,
2.81899395,
3.87450428
],
[
4.42664483,
6.13598324,
3.61762669
],
[
5.81565533,
1.82898705,
3.4277457399999998
],
[
3.68871701,
1.15088173,
4.05308235
],
[
2.3788738,
5.04988465,
4.20943939
],
[
6.38769115,
4.22624801,
3.2560464
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4640441027709417642385760932040449966044947437698565338207175435948006559947888674225681246545447762200001788981592075561051032600696919025963281633409861 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.4804052352593591, -0.24770716419245525, 0.054009491550736644], [-2.2424973018074303, -1.2279716691807907, -1.9225843373133167], [1.2473184583170165, 1.406637727381584, 0.7847304907804551], [1.1923522550157215, -3.2345738919975355, 0.6028225219309005], [-0.6020448912075639, 2.6478508126971723, 0.46695105395605846], [1.1886958384806816, -4.421885404303415, 0.49515633965879324], [-1.8209794658704626, -0.9370701154886887, -0.12407373700625421], [0.5530356852995166, 4.523301956964548, -0.4542601311220462], [0.4112545304806553, 0.41388257712779797, 0.7254439311976582], [-0.5111331592603028, 0.9839067532988233, -0.3540313089440107], [0.2367414626871787, -0.4481401148225675, -0.3647105845018081], [0.8276618231303491, 0.5417685325025272, 0.09054626981073356]] | null | [] | null | null | null | -11,279.246999 | null | 4.605567 | 2.248644 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 13059941851893928818241741346353211779613770364741367717200657263727117724061307545322072017044730476080719626573646947059516785125140804600800683535162395 | PO_1305994185189392881824174 | null | null | null | [
"uracil_10k_train_6812"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 8733762154727611239062751718128480925134563788798185845807524822434480034965611312664578378591534995068072266234224459747376870021624571453975653065642048 | CO_8733762154727611239062751 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.73280448,
4.09923064,
4.34304969
],
[
5.23487803,
4.26842555,
4.13777921
],
[
4.46020621,
4.81894279,
5.18751479
],
[
3.0139519100000003,
4.82645386,
5.302000120000001
],
[
2.33654104,
4.02698194,
4.32857199
],
[
3.04563642,
3.68051226,
3.17305471
],
[
4.43247476,
3.85581655,
3.04545221
],
[
6.80408728,
3.5449648700000003,
5.29871548
],
[
7.29890601,
3.5106998700000003,
3.5421288300000002
],
[
7.2093798200000005,
5.05906166,
4.6826557
],
[
4.94613854,
5.61052028,
5.77526631
],
[
2.51218292,
5.25955863,
6.18056536
],
[
1.31502191,
3.7375007900000004,
4.39815431
],
[
2.5010904500000004,
3.23612117,
2.41253399
],
[
4.87769783,
3.69560096,
2.06586941
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4938735321048628317022939602806901960565032332615546988467314913231107541830583425183123727399415053371982503623665108871139822873678422460279678587601302 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.11295620449798288, 0.030454093596325338, 0.23682874232905055], [-1.3917952403622291, -0.009508109678554404, -0.14561860707798607], [-1.3450236179591737, 1.8085449269957277, 0.4144055330608903], [1.4784477524497728, -1.7988895755997316, -1.0598584756510407], [1.5012410598042407, 1.1160187412711349, 0.5039896130344778], [0.9683847203339702, 0.7951300817922783, 1.7459970586084619], [0.5326953071531023, -0.19853601001219434, 0.17496817017255167], [0.11683749793173319, -0.4011941419737136, -0.3496395167717461], [-0.7037569109189231, 1.0427868933370392, 0.8452538267738389], [-0.05192908325123041, -0.40078540979729727, -0.9231903500145099], [0.2861276459204247, -0.6509531067742319, 0.6177080071825712], [0.223683735601316, -0.014043113831988628, -0.3673618355835396], [-1.0159807238168945, 0.016166443337878898, 0.17992188234726586], [-0.9520350735030665, -0.8907465225793374, -1.8144846825691114], [0.24014672611897556, -0.44444519008332534, -0.05891936584117183]] | null | [] | null | null | null | -7,381.604021 | null | 2.558342 | 1.294005 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 2805172758880387417268917473760775630990211834899648366102213704091272117592896620381967133100172004136988899631438574045126847686998573221753152675762741 | PO_2805172758880387417268917 | null | null | null | [
"toluene_10k_train_8045"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 3377087502695125538430618609544164518852315453218307598603243105911968246301300540815068963065662987314180801325181296754502318162728720574358028548994721 | CO_3377087502695125538430618 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
6.10877,
7.848987769470215,
10.366337769470215
],
[
5.24531,
7.411247769470215,
10.587747769470216
],
[
6.074697769470215,
8.445187769470214,
9.565127769470216
],
[
6.679617769470215,
7.145427769470214,
5.63858
],
[
7.100367769470215,
6.379497769470214,
5.03993
],
[
6.15753,
7.7609477694702145,
5.05097
],
[
7.465207769470215,
10.133007769470215,
8.861067769470214
],
[
7.8995777694702145,
10.635407769470214,
9.560507769470215
],
[
6.834387769470215,
10.683907769470215,
8.222047769470215
],
[
2.12456,
11.735139769470216,
8.845427769470215
],
[
2.62817,
0.165042,
8.675587769470216
],
[
1.63296,
11.482082769470216,
8.024847769470215
],
[
11.164557769470214,
0.326187,
2.54168
],
[
11.180407769470214,
1.36272,
2.58304
],
[
10.505437769470214,
12.421220769470215,
1.82468
],
[
1.95825,
3.04458,
2.0179
],
[
1.29419,
3.52177,
1.38213
],
[
2.03445,
3.43552,
2.95274
],
[
10.823657769470215,
4.01807,
10.432847769470214
],
[
10.061247769470215,
3.8937,
11.057037769470215
],
[
10.575947769470215,
4.63775,
9.692117769470215
],
[
11.563872769470215,
1.71608,
6.969177769470215
],
[
11.144057769470216,
2.4989,
6.388117769470215
],
[
11.341347769470215,
1.79407,
7.943607769470215
],
[
6.879157769470215,
2.57675,
7.073157769470215
],
[
6.08057,
3.04373,
6.627857769470215
],
[
7.670977769470215,
2.55764,
6.4713677694702145
],
[
9.656177769470215,
9.774017769470214,
6.541237769470214
],
[
9.724127769470215,
10.718587769470215,
6.962917769470215
],
[
8.938177769470215,
9.290267769470216,
7.0925677694702145
],
[
6.968697769470215,
11.599289769470214,
1.83157
],
[
7.951387769470215,
11.398147769470215,
1.5918
],
[
6.854517769470215,
11.612312769470215,
2.85185
],
[
7.134957769470215,
2.05683,
9.569207769470214
],
[
6.689927769470215,
2.83261,
10.068627769470215
],
[
7.204707769470215,
2.33819,
8.556827769470214
],
[
1.32434,
7.470237769470215,
10.908577769470215
],
[
0.741723,
8.236247769470214,
11.200107769470215
],
[
2.01586,
7.189697769470214,
11.605589769470214
],
[
6.26685,
12.260287769470215,
7.492447769470215
],
[
6.19908,
0.780755,
7.783917769470214
],
[
5.56799,
12.074401769470215,
6.815227769470215
],
[
3.37538,
7.432497769470215,
0.617768
],
[
3.9199,
6.615617769470215,
0.382177
],
[
3.9366,
8.134377769470214,
1.12087
],
[
4.9967,
5.19864,
11.885412769470214
],
[
5.78856,
4.91352,
11.346937769470214
],
[
4.28396,
4.5189,
11.897732769470215
],
[
11.414517769470216,
8.033767769470215,
7.949867769470215
],
[
11.001077769470214,
8.323517769470214,
8.881637769470215
],
[
10.735617769470215,
8.332147769470215,
7.2409577694702145
],
[
7.572487769470214,
11.742741769470214,
4.5586
],
[
8.047447769470214,
0.143025,
4.87245
],
[
6.6839477694702145,
11.582030769470215,
5.02522
],
[
2.56157,
7.221947769470215,
5.17868
],
[
2.43872,
7.301357769470215,
6.197427769470215
],
[
2.80751,
6.3149777694702145,
4.90482
],
[
7.045497769470215,
5.08989,
9.631267769470215
],
[
7.4110277694702145,
6.03907,
9.615777769470215
],
[
6.331957769470215,
5.07775,
8.900707769470214
],
[
8.261487769470214,
7.503737769470215,
7.820797769470214
],
[
7.885057769470214,
8.298357769470215,
8.358777769470215
],
[
7.716457769470215,
7.397257769470214,
6.963377769470215
],
[
10.163867769470215,
5.57016,
8.368897769470216
],
[
9.346647769470215,
6.14821,
8.149987769470215
],
[
11.056297769470214,
6.006457769470215,
8.137647769470215
],
[
3.37436,
4.76001,
4.0105
],
[
3.8845,
4.18186,
4.6967
],
[
4.00586,
5.10974,
3.35167
],
[
2.05594,
2.67088,
10.038517769470214
],
[
1.41834,
1.91784,
10.221957769470215
],
[
2.65707,
2.78502,
10.856427769470216
],
[
8.845857769470214,
1.44933,
5.10933
],
[
9.024537769470214,
1.16107,
6.05261
],
[
9.729007769470215,
1.64875,
4.62211
],
[
8.550507769470215,
3.97865,
11.942519769470215
],
[
7.882907769470215,
3.26636,
12.265882769470215
],
[
8.205787769470215,
4.35394,
11.043947769470215
],
[
5.19113,
5.54508,
7.652607769470215
],
[
5.52069,
6.20322,
6.997047769470215
],
[
4.21014,
5.37274,
7.3997177694702145
],
[
1.80593,
7.774127769470215,
7.938137769470215
],
[
0.833738,
7.872107769470214,
7.531017769470215
],
[
1.71131,
7.647457769470215,
8.975227769470216
],
[
4.71822,
2.60004,
5.27614
],
[
4.2029,
1.75685,
5.31836
],
[
5.55094,
2.5685,
4.69246
],
[
3.46499,
2.49517,
12.213727769470214
],
[
4.10451,
1.72981,
12.352073269470214
],
[
2.88618,
2.72584,
0.591584
],
[
7.970797769470215,
5.04613,
4.2436
],
[
8.467747769470215,
5.31481,
3.40309
],
[
8.581647769470216,
4.88775,
5.00296
],
[
11.223047769470215,
10.199107769470215,
4.08813
],
[
11.369047769470214,
11.027057769470215,
3.55922
],
[
10.580907769470215,
10.466497769470214,
4.85738
],
[
6.701127769470215,
2.45702,
0.820583
],
[
6.12901,
1.64866,
0.579946
],
[
6.809677769470214,
2.47034,
1.81368
],
[
10.854967769470214,
2.94856,
2.91609
],
[
10.598657769470215,
3.65753,
2.29045
],
[
11.569599769470216,
3.25938,
3.54879
],
[
11.718531769470214,
7.100787769470215,
1.52864
],
[
12.034846769470215,
7.188067769470215,
2.46643
],
[
11.192297769470215,
6.231327769470215,
1.40476
],
[
0.397565,
4.50689,
0.0160274
],
[
0.558946,
5.52663,
12.258610769470215
],
[
12.199510769470216,
4.24657,
11.726169769470214
],
[
7.035307769470215,
2.68904,
3.70861
],
[
7.632977769470215,
1.90964,
4.01139
],
[
7.348677769470215,
3.60804,
4.02236
],
[
9.548357769470215,
11.450032769470216,
0.792014
],
[
10.053567769470215,
10.589767769470214,
0.846416
],
[
9.329767769470216,
11.705686769470216,
12.247384769470214
],
[
9.984797769470216,
3.9946,
6.08006
],
[
9.840317769470214,
4.38621,
7.020737769470215
],
[
10.883507769470215,
4.40145,
5.73676
],
[
11.805107769470215,
9.441097769470215,
12.343817169470215
],
[
11.589288769470215,
8.678307769470216,
0.56601
],
[
12.121687769470215,
10.255857769470214,
0.389716
],
[
9.686677769470215,
5.25155,
1.3887
],
[
9.363557769470216,
6.20546,
1.51936
],
[
9.236157769470214,
4.79689,
0.622483
],
[
0.0348057,
7.634417769470215,
4.18128
],
[
1.00366,
7.583497769470215,
4.50063
],
[
12.148777769470215,
8.613267769470214,
4.1606
],
[
2.62658,
4.7463,
8.439047769470214
],
[
2.23365,
5.58115,
8.918277769470215
],
[
2.27275,
3.90231,
8.925227769470215
],
[
3.38202,
1.45133,
7.765677769470215
],
[
3.29312,
1.81329,
6.822517769470215
],
[
3.03525,
2.14166,
8.454267769470215
],
[
5.19952,
0.272708,
0.41059
],
[
4.89789,
12.025387769470214,
12.085406769470215
],
[
5.90439,
12.252234769470215,
0.982091
],
[
12.134551769470216,
4.85422,
4.85135
],
[
12.295538769470214,
5.78453,
4.54832
],
[
0.517069,
4.28037,
4.80149
],
[
8.953097769470215,
0.0115651,
7.561827769470215
],
[
7.921967769470215,
12.354022769470214,
7.628757769470215
],
[
9.434307769470214,
0.411676,
8.376907769470215
],
[
8.275477769470214,
7.421827769470215,
11.733700769470214
],
[
8.165547769470216,
7.298327769470215,
0.28419
],
[
7.360547769470215,
7.638967769470215,
11.333347769470215
],
[
1.00521,
11.839205769470215,
0.903032
],
[
0.202869,
12.342678769470215,
1.30101
],
[
1.75901,
11.591460769470215,
1.5833
],
[
10.180337769470215,
8.670847769470214,
10.310267769470215
],
[
9.319737769470215,
8.129627769470215,
10.462017769470215
],
[
10.693967769470214,
8.864657769470215,
11.193547769470214
],
[
4.87632,
10.965277769470214,
5.35804
],
[
4.71131,
10.086077769470215,
4.8764
],
[
4.0155,
11.473692769470215,
5.38424
],
[
8.045437769470215,
7.279917769470215,
2.23721
],
[
7.146207769470215,
6.982247769470215,
2.58424
],
[
8.194867769470214,
8.205627769470215,
2.58177
],
[
5.44923,
5.16052,
2.22692
],
[
5.97821,
4.41715,
2.61725
],
[
5.54688,
5.20732,
1.20069
],
[
3.50961,
9.394407769470215,
9.361567769470215
],
[
3.32743,
8.747607769470214,
8.557937769470215
],
[
2.99274,
10.292557769470214,
9.398467769470216
],
[
0.736199,
11.998563769470215,
6.0003
],
[
0.195007,
11.202057769470215,
5.67812
],
[
0.0771814,
0.257761,
6.291337769470215
],
[
5.60357,
9.015687769470215,
1.65082
],
[
5.38655,
9.435467769470215,
0.749887
],
[
6.366207769470215,
9.533567769470215,
2.09889
],
[
3.13404,
0.213916,
2.42673
],
[
3.97447,
0.277283,
1.87889
],
[
2.57077,
1.06289,
2.41187
],
[
4.78886,
8.443587769470215,
4.136
],
[
4.80062,
8.566807769470214,
3.10603
],
[
4.0431,
7.865527769470215,
4.52503
],
[
0.581515,
0.366746,
10.973327769470215
],
[
1.28104,
12.346846869470214,
10.379437769470215
],
[
0.715843,
0.0999793,
11.912649769470216
],
[
10.851707769470215,
1.44167,
9.831347769470215
],
[
10.971737769470215,
2.39258,
10.143967769470216
],
[
11.646423769470214,
0.945197,
10.167187769470214
],
[
8.535817769470215,
9.501027769470214,
3.68128
],
[
9.514247769470215,
9.333347769470215,
3.89374
],
[
8.376397769470215,
10.456777769470214,
3.90278
],
[
8.704777769470216,
12.300950769470214,
10.673667769470216
],
[
9.573377769470214,
0.360402,
10.569567769470215
],
[
7.9416677694702145,
0.46463,
10.423377769470214
],
[
3.95004,
10.610427769470215,
11.806183769470215
],
[
4.11594,
10.079607769470215,
10.957047769470215
],
[
2.96495,
10.510687769470215,
12.052993769470215
],
[
3.0317,
0.53886,
5.01472
],
[
3.08709,
0.364056,
4.01855
],
[
2.23091,
0.0389227,
5.41856
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12105394609078812545900063081707301598021033721872269762376179927914945650799034930987185002067099222664506889581444496226774997160144707986556674982455669 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.9596999547278204, -0.07984728878620256, 0.966383238539287], [-1.9700119511615521, -0.7848522062815583, 0.17508234853333748], [-0.4018872948224932, 1.0470969431738746, -1.1672373389672046], [2.496782379582074, -4.210173924959195, -1.0710513032663618], [-1.277581771790055, 2.466449152057282, 2.190930646837105], [-1.245592033484067, 1.5479009146367904, -1.0168070798056592], [-4.055337867489545, -2.3769325236378016, -5.665657149101581], [2.040300912555311, 3.0376765137993416, 3.379091191352146], [1.9788148749464451, -0.9095805298406107, 2.2473821058675174], [1.0571487546681515, 0.7473942478313584, 2.2584096108847502], [0.28170006574006135, -0.0795237921781469, -0.23046878387824732], [-1.2994980165234782, -0.7033536104129482, -2.0329680336783387], [-0.12735966058007364, 0.4020989119065832, -0.7964694638282225], [-0.40311276588732603, -1.2185024448711477, -0.01663453382664398], [0.4340144975048264, 0.47556169592012665, 0.8157448314261777], [-0.6577995639300415, -0.42430569648906447, -1.0759601257907454], [0.6977162700580907, -0.13033097258864934, 1.0309914954216124], [0.006074494417298483, 0.5897004924433621, -0.25111402518243303], [2.9000603629059536, -1.2871912688872584, 0.5789938821847903], [-2.0564540608798065, -0.1571235167290243, 1.6860807995656646], [-0.6302373060104456, 1.5676879792823404, -1.8664800273367643], [-1.047396155854248, 2.608458092011802, -3.9891554917235172], [1.355381405102747, -2.852229698202816, 2.5615120561028113], [-0.41419187425088416, 0.1348625269508233, 1.425592311014669], [-1.8778978097631798, 0.6566851051060427, 0.4896854017168737], [0.4318371832031541, -0.4531944639583149, 0.3960543821214786], [1.5991356656311306, 0.004156515117612266, -1.320139355053572], [-0.6618541125698814, 1.7308499548145486, 1.8418882141426125], [0.02279289452276011, -1.2994633251982175, -0.9705765524801696], [0.6697593983136547, -0.10265076416316717, -0.8859383916754695], [1.168499235923561, -0.7177678560587532, 1.106622920905513], [-0.8431509783821006, 0.43060564115640065, -0.10728812706738616], [0.262171885109269, 0.11965992093846972, -0.5907238865385517], [-0.21006334635992596, 1.5708405534654033, -1.5542190722498883], [0.47835868401926757, -0.8700410918747713, -0.2619485597029035], [-0.2580804769363397, -0.9720899615446659, 2.3768588045716226], [0.8469887062390614, -1.3176675981287498, -0.7081106583893164], [-0.5635909337690564, 0.7837594295358473, 0.5906501674723726], [-0.20654998239415245, 0.5838940318778588, 0.1004088372681969], [1.6981447079250598, -0.2909899690033009, 1.363768032984512], [-0.06011096020384623, 0.9144373153771033, 0.40791924900219073], [-1.7847776199322478, -0.8718970777762167, -1.6808640915295927], [0.10178564923947943, 1.3612399026561413, 0.5396235644295966], [0.513128064761766, -0.5634565048836714, -0.1387410171149653], [-0.5338344495267235, -1.002197695455263, -0.6371365433216597], [0.7300876129419459, 2.767682602126925, 1.2288447962144826], [1.2359435086459456, -0.4258039280987593, -1.0944289200763901], [-2.007127332774803, -2.2923680818992804, -0.09727794516342216], [-2.075057284050837, 1.3710358656266208, 2.2617096232001708], [1.6087104714030733, -1.0743816704913853, -2.520151323560787], [0.787566802483205, -0.1721964639132162, 0.17504939177433987], [-0.5486172905034232, -0.6288453165843615, -0.8236067530133752], [0.1686761616823905, 0.501020792245795, 0.2962847325212094], [-0.2647941156574093, -0.06442786199096985, 0.37631588533129345], [-0.980611018311816, 3.5154758001987814, 1.9265610662725732], [0.04574398148870884, -0.030275162919136258, -0.662231380732091], [0.8765543881924605, -3.6442586723976733, -1.1120391040618338], [-0.13406939652705144, 0.4708350028533615, -0.10080084924364238], [0.3376892628613752, -0.15471333690653982, 0.4803404259747829], [-0.2642477272845538, -0.47617746694350344, -0.0793429636452257], [-0.725647123308581, 1.094225108540484, 0.6246910303843972], [0.6221629000560265, -0.7589074314022408, -0.29224449405303954], [-0.07313148185730417, -0.2279332816432587, -0.2236436992747778], [-0.14964276607812832, -0.9320865271034651, -0.21166651922853433], [0.4721576096289242, 0.4750846901977926, 0.09666997968822906], [-0.47734829917105076, 0.6339926419699122, 0.04621534987068808], [-1.969734420559467, -1.8809549828017753, 3.9786700386634823], [-0.7241857512319756, 0.3171897251232843, -0.8252719366258869], [2.5025714944849464, 1.3736767427620886, -3.0112200418724293], [0.44846777089154977, 0.6863722066978541, -0.8950969015442843], [-1.013671851285227, -0.8911984638681175, 0.21959565525842437], [0.26386178629102897, 0.006477737709297102, 0.26499489170235535], [1.1976486219738323, 0.5651303613274983, -1.6181855396148916], [0.39506567935154974, -0.6668756819013621, 1.738894005859365], [-0.9248880771118777, 0.0018402013484518128, 0.33989172837386145], [-1.4551276380584652, -0.37085893986779134, -2.036701687559517], [0.4559133965756193, 0.30793754867626577, 0.39830324728150096], [0.4588795048854059, -0.14581414469404855, 1.032812789997797], [-2.0967263530917775, -1.4792771368555437, 0.4996374756510261], [1.7455287218154665, 1.9403812229732895, -1.6402015219084392], [0.706640613481396, -0.493631539965274, 1.2460473571281134], [-3.6777227920272395, -0.3930969466430072, 1.1099316060522486], [3.114023447866744, -0.20417579482162587, 1.529471148092064], [0.32851817738715344, 0.4966800401725546, -2.508265208243353], [1.3079930547966827, 3.6377453760799843, 0.4370976890373678], [-1.3539850792610053, -2.7958736403168705, -0.41203494110280253], [0.13429358921654846, -0.5094898120250541, -0.41228775413563956], [-0.9296407886725884, 1.5489286451476374, 0.16422136187735575], [0.6126834954285506, -0.9422857767300998, 0.53915089512292], [0.6566894415217003, -0.48034476239044044, -0.3207429841131076], [-2.293556259789458, 0.8031388711095847, -1.5326020401968385], [0.4343050373538845, 0.16643510207055176, -0.4301347064159871], [2.185965450909173, -0.6328174733267072, 2.16801269008678], [-1.5291112255924844, -0.42016398589450715, 2.7450638580569735], [0.6485239708384719, 1.753117449216236, -1.7088296361053437], [1.035484022042868, -1.2604962940991788, -0.8549200104767802], [-0.21302511825405498, 0.005633697765705196, -1.3171645739124704], [-0.07236610449374081, -0.1636918855255649, -0.4266868223266431], [0.4821660569666252, 0.2826597145250844, 1.7614607129414253], [0.4927859389120453, -3.070433797676722, 1.630882564660294], [-1.1329536367783555, 2.705849651265453, -2.314375391361513], [0.5114888996431997, 0.6272798705319741, 0.6544735331206755], [-0.9768470095210341, -0.33902227703451615, -2.2881921136210286], [0.8186285478384703, 0.3308663464657345, 2.2934305037353884], [0.15429097002149128, 0.30551826238090035, -0.06221759093029993], [0.7487905736731001, 4.22302706096827, -0.7519865120127387], [0.0056838700948634285, -3.134044678957803, 1.3805759800733028], [-0.7390119563652512, -1.1762354014566887, -0.4935881758086982], [-1.4908466938299743, -1.07948563172036, -0.8709430663315484], [0.16444555456685278, 0.9939888606154588, 0.19330136527710562], [0.6867494748600639, 0.19953886555897266, 0.15095019539888951], [-0.9524199801218706, 1.7506890564479898, -1.6957163151568135], [0.6309961787505225, -1.393554872136448, -0.19823750722013206], [0.15260670618008615, -0.5217618683360132, 1.7274675506016344], [1.8091873036687809, 1.4507868859852249, 0.8982538121430046], [-0.2490386166487139, -0.458597637867663, -0.6221715728873416], [-1.7186776360637142, -0.8438187863933684, -0.17471852325966628], [-0.997332237087455, -2.0045601747055137, 0.7567782513143675], [0.5576543807338256, 0.5367268387703313, -0.8663464657345108], [0.7846744132395973, 1.1299094729867323, 0.37294649036535166], [2.164140270904559, 0.9268481369891052, 2.8131065561401045], [-0.5554948457363494, 0.237054931978984, 0.002990908270932312], [-1.2744768981792258, -1.1370255310808257, -2.0272526378416442], [-0.25866719397481064, 0.9765651425032913, -0.16928152530818905], [0.09749866872039312, 0.02149778062246645, 0.032053049974588604], [0.12679549290302214, -1.0769748470546197, 0.05861836593450624], [-1.9213270125738708, 0.8779593868655174, 1.757618648668807], [1.0688137127870492, -1.686761616823905, -1.3268564629071677], [0.6971959001791806, 0.9531961985245779, -0.5591417713043765], [-0.7053180067058332, 1.2680980307469214, 1.377236940016964], [0.05578625286853895, -0.10319845346071987, -0.09327803536086784], [0.6138630004874132, -1.0551713491282937, -0.8728294071425969], [-2.327571104207537, -2.281952011489767, -4.336719206678774], [0.9691672173914552, 3.0646403463581917, 3.6675799158041538], [0.769327838227412, -0.3136668210430641, 0.5777449944754065], [-0.8712466154275792, -2.3899374341948922, 0.746579001687733], [0.4251612712983055, 2.6489688870849397, -0.7705073432862746], [0.8407659497704302, -0.08875732203783783, 0.06155542025938704], [-0.031498248955357466, 0.1570853562712376, -0.228643152886405], [1.3846825657010335, 0.27108625477656184, 0.45286489636833865], [-1.0125443832142553, -0.37097558944898035, -0.3933350158626085], [-0.07916473696169904, -0.08596467035435454, -0.11961308764936783], [0.16214942247616274, -0.10810944419293232, 0.9400004856785537], [-0.054731636580614834, 0.04340058246735112, -0.574705167099441], [0.6220761717428748, -0.7975145400017, 1.4457696530694018], [0.8904526003750133, -0.4037111912480724, 0.38925271416256], [-1.8239050984106169, 1.0800537021715035, -1.2825252856396994], [0.5489902222499753, 0.03157743190526493, 0.7308855134229411], [0.723236076202965, 0.38379403413279495, 0.5187870871949115], [-0.8631938915514481, -0.24271438805369525, -1.6001156955697444], [1.12559040299178, -0.5581443957031325, -0.07079198561003829], [0.4704750803537821, -0.6174188613266309, -0.07894965074508294], [-1.174362069892613, 1.260205754250121, 0.15909355036226416], [-0.16933096044668552, -1.4864495683531855, -0.9672548580864612], [-0.6300638493841423, -0.571170988338511, -0.08276396195749272], [0.7904635281424703, 1.9470246117607062, 0.8685450284729052], [-0.922797924764923, 1.818592989230078, -1.711301393030166], [1.1911700169814037, -1.6196208931975515, 0.6513729959255039], [-0.22802174452267338, -0.15298267341759855, 1.067755627366599], [0.18542903629232993, -0.6227569890011153, -0.8049471564387967], [-0.34164841035674826, 2.2471175845124045, 1.8773514213903244], [0.2787573740748257, -1.4368583188930693, -1.0947758333289968], [-0.013144369684638507, -1.2893811587943376, -0.4256942167826224], [0.4404540747563368, -0.2530437301500573, -0.0884208161828094], [-0.47201884432788155, 1.4835485062782625, 0.6894900895556562], [0.25313219302947204, 0.4887747544287813, -0.01577431905264929], [-0.022620218451275168, 0.037766277603453864, -0.03861526106089541], [-0.5530187523958696, -0.3478529538796176, -0.3296833722743459], [-1.1702598206805397, -0.2963168219970755, 1.0567021038554203], [0.9940062062780891, 0.23586371859784602, -1.008754355929528], [0.24614969653763227, 0.23454674916263812, -0.46262183159789977], [0.6129350075366904, 0.6350637366373352, -0.6350160360651017], [-0.1985935269456196, -0.49275992041809985, 1.397782877402591], [-0.48299864877288107, 0.07001663449046248, -0.6070808463989537], [0.31666718703654556, 0.9009163713567604, -4.175309143072229], [-0.66269971362311, 0.14931796854537538, 0.16484060203325857], [0.510114255879746, -1.065925659959099, 3.261006256580511], [-1.5748734200269552, -0.1121670283237325, -1.1260500630514838], [-0.45084846308756266, 1.5668250325664814, 0.0888271383299249], [1.912584798608184, -1.7196012925987791, 0.7824368227602846], [1.1694315652899414, -2.2867784421166566, -1.1348443140050615], [0.11888933987611727, -0.6103374945577983, -0.01746985757476414], [-1.4001679060142618, 2.3230395498453635, 0.812041532454602], [0.11363230317442972, -1.0884880306255018, 0.5907802599421001], [0.888895827153941, 0.5105565702768194, -0.3236015493145861], [-1.0056191274090958, 0.767385124012815, -0.33150423320896494], [-0.7966862846111016, -0.2664870523301296, 0.24249800091238186], [0.24945534619340762, -0.26162029303762446, -0.5440900725569068], [0.5405905851212375, 0.23585938218218844, 0.13195452661084833], [-0.3073282822763754, -0.24991500625311136, 1.2801532662750017], [0.12089883489184113, -0.18656864632714265, -1.0573395569570851], [-0.05484698523710653, 0.4332512883490918, 0.05947177253591853]] | null | [] | null | null | null | -26.269285 | null | 7.361742 | 1.83538 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 4821292884177259746073918298742665052856257828954905810630726026625066465156248686168224794620928978601252381809747164014265960883915676992073491387977267 | PO_4821292884177259746073918 | null | null | null | [
"water_90k_train_30351"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 8418730372194838768140145058261496104491532353069750142212302216082855197528048977130342329775426535208020941303129215635040075985010353065102639214028931 | CO_8418730372194838768140145 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.4469482199999995,
3.96517162,
3.50684035
],
[
5.14783043,
2.68957479,
3.50002946
],
[
3.79539267,
2.2490844799999996,
3.69899172
],
[
2.65511023,
3.01855766,
3.9307252299999997
],
[
3.03463168,
4.41800383,
4.03946898
],
[
4.39945366,
4.97696044,
3.73835209
],
[
1.4929793,
2.6104735,
4.02711287
],
[
4.56451333,
6.20299202,
3.68724567
],
[
5.8646290699999994,
1.8207394099999998,
3.51305985
],
[
3.49871833,
1.21243458,
3.78921759
],
[
2.26094082,
5.1004425,
4.1082193899999995
],
[
6.4631300199999995,
4.208092779999999,
3.1813641599999998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4788983971084107893199003169663779273289793000818815679308872343157428625269754392735300122206951592239097371641441960945818194388981691788052184579719138 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.35506164270943036, 1.8588247634164066, -0.4174589297030664], [-2.1836485974777817, -3.8313909814652494, 1.0430378175259258], [-0.31577097883067073, -2.428029831968861, 0.31981417262940387], [0.08676977726178922, 2.356581958489795, 0.022250427750115206], [1.1139833368383272, -0.7154172557119184, -0.5836624782189948], [-1.1575066745759803, 0.849571695256627, -0.08925085913505051], [1.4822839388106663, 0.13795628862062564, -0.054359753759717314], [-0.2672926713228612, -1.3991955694548819, 0.1761463389380655], [-0.5860431514077651, 1.0080235396798154, -0.4716115715589046], [1.194544213496689, 1.9171781396975944, -0.3784379701880567], [0.5168119972291311, -0.3406784503417631, -0.029059696809649517], [-0.23919283273577435, 0.5865757037848096, 0.46259250253312945]] | null | [] | null | null | null | -11,279.468766 | null | 4.531645 | 1.838319 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:12:08 | 5521313451266809227738464116985256902379027211087657956310284680368996308607541363699878368006660858251387782935114286584962664181904898510330318358725301 | PO_5521313451266809227738464 | null | null | null | [
"uracil_10k_test_8373"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 1405819709257056901926156683493004349009532068209137311432895165357997307193071384610065955296671412955910182508079026601651517535020396566028360277004491 | CO_1405819709257056901926156 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
4.11922331,
3.85715298,
4.79490094
],
[
2.78442712,
4.08848011,
3.97948994
],
[
3.2120178200000002,
4.20379694,
2.50964109
],
[
3.4095666700000002,
3.29165478,
1.71255967
],
[
4.51846872,
2.77986899,
5.16616939
],
[
4.78919449,
4.78563157,
4.97519722
],
[
2.33939451,
3.2434092000000003,
4.52629557
],
[
2.58498132,
5.12151293,
4.19480008
],
[
3.45032072,
5.2502808000000005,
2.2028560600000002
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8505923922522158642528424348912325356237473704109890869715341353643667676383241019228303464369927293752476961898224441932657614372914607743320694352166482 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.6094152000951811, 1.3848487237350786, -0.5562650155295403], [2.568965182060042, -0.2830904394341314, 0.5815239483624894], [0.16730347295262538, -1.6517705507783491, -0.628722702569455], [-0.39661983015885477, 0.63257267966105, 0.7764162684296738], [-0.4375006765074283, -0.20233014219259302, 0.08889688791422713], [-0.7791269345302292, -0.6326158619312341, -0.10478568311543757], [-1.4065941487848537, 0.192919295292643, -1.1732049333204095], [-1.187829530644639, 0.4756627889861929, 0.8389513175896717], [-0.13801273448184595, 0.0838035066613436, 0.1771899122387769]] | null | [] | null | null | null | -7,263.390519 | null | 2.649131 | 1.423023 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 5910266745631302921528287568355806991362642823211731541312509030030624327652888595571437502963152542164032770674545292942872967755197332658534023268257574 | PO_5910266745631302921528287 | null | null | null | [
"malonaldehyde_10k_train_5295"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 482637667733674914111865742688126513800890895411513164363968020003071316816479581631747381103952192161449309647956896420195992263730411674412955424921971 | CO_4826376677336749141118657 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
2.90926057,
3.5179260699999997,
3.04570894
],
[
2.94551039,
3.4654167,
4.54357296
],
[
4.20973682,
3.20611441,
2.58560968
],
[
1.89455772,
2.9478019499999997,
2.5890017899999997
],
[
2.82763703,
4.5938121899999995,
2.6473741299999998
],
[
1.95543316,
3.83734456,
4.89788291
],
[
3.0325213399999997,
2.45100693,
5.03859513
],
[
3.71299849,
4.15714656,
4.90572202
],
[
4.61729472,
2.5355255,
3.0746372699999998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4347497186459603449555694500740467097392290827497325973389081653650380364933707984766155006689256949146090518530299073461505895826244869128171647823571895 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.2068911028459028, 0.5229721446697646, -1.0382623459705158], [-1.699797469159412, 0.07896141789950964, 1.0847120035454534], [-0.8692235921176105, 1.406659630160118, -2.7531097041827333], [2.666390343474475, 0.7173617116374651, 0.7706153190539502], [-0.44682970598885013, -1.1309016630370867, 0.7619653828209424], [0.357314365892443, -9.423920527225752E-4, 0.17080074086360586], [0.2294803082801255, 0.6817449742026631, -0.7859642059025556], [0.13753798607533566, -0.11741413442758447, 0.21915038443192086], [0.8321308655637426, -2.1591840825792303, 1.5672884460107577]] | null | [] | null | null | null | -4,214.761856 | null | 3.211519 | 1.749703 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 6124105224986708056712455328961410041797140294059051901270185109594330523755543894283149603785760895718170126456334601597153146441426877374474521037038491 | PO_6124105224986708056712455 | null | null | null | [
"ethanol_10k_test_3194"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:44 | 5052309714907011991305561050534932337805722592886535642949934538426663429412235536793808982516403424308818122526624520171090870569896997845714204075247344 | CO_5052309714907011991305561 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
8.895397769470215,
12.354118969470214,
8.921067769470215
],
[
9.750037769470214,
0.153391,
9.454267769470215
],
[
8.430087769470216,
0.739489,
8.670467769470214
],
[
3.75497,
10.550737769470215,
1.42156
],
[
4.46323,
10.375217769470215,
2.13281
],
[
3.20556,
9.743357769470215,
1.21263
],
[
4.1952,
7.904897769470215,
6.5819177694702145
],
[
5.00404,
8.391777769470215,
7.0230777694702144
],
[
3.98128,
7.020077769470215,
7.018257769470215
],
[
3.21898,
1.74704,
6.03316
],
[
2.82555,
1.1652,
5.27288
],
[
3.86494,
1.17384,
6.559387769470215
],
[
5.76172,
2.52046,
1.61512
],
[
4.942,
2.66091,
0.984836
],
[
5.56204,
1.88246,
2.37716
],
[
11.225327769470216,
3.42859,
8.097697769470216
],
[
11.004547769470214,
2.79059,
8.890257769470214
],
[
12.193902769470215,
3.37537,
7.773007769470214
],
[
8.752377769470215,
7.072327769470215,
6.988177769470215
],
[
9.561447769470215,
7.312427769470215,
6.391707769470215
],
[
9.090577769470215,
6.893067769470215,
7.944347769470215
],
[
6.440437769470215,
10.865517769470214,
5.56776
],
[
5.838827769470215,
10.560117769470216,
4.83835
],
[
6.936607769470215,
11.732610769470215,
5.30775
],
[
8.257567769470214,
9.842717769470216,
9.390167769470215
],
[
8.609927769470215,
10.774527769470215,
9.138647769470214
],
[
7.855577769470215,
9.451417769470215,
8.500447769470215
],
[
10.172857769470214,
4.19591,
1.23099
],
[
9.642727769470214,
4.88499,
0.73932
],
[
10.740917769470215,
4.51865,
2.00803
],
[
11.163787769470215,
9.926337769470216,
10.268307769470216
],
[
10.198307769470215,
9.806057769470215,
10.124437769470216
],
[
11.516606769470215,
8.995017769470214,
10.587167769470215
],
[
7.917907769470215,
10.465887769470214,
0.86722
],
[
8.884857769470216,
10.737837769470215,
0.904727
],
[
7.394407769470215,
11.310527769470214,
0.654073
],
[
4.4805,
10.739927769470215,
11.134367769470215
],
[
4.9003,
11.247917769470215,
11.876136769470214
],
[
4.19585,
11.362967769470215,
10.389337769470215
],
[
9.347337769470215,
1.91574,
0.0597823
],
[
9.139697769470216,
1.13844,
0.72529
],
[
9.632637769470215,
2.71978,
0.638637
],
[
10.938287769470215,
7.869857769470215,
1.18535
],
[
11.455725769470215,
8.281157769470216,
1.97541
],
[
10.021727769470214,
7.780377769470215,
1.48881
],
[
8.762987769470215,
7.243977769470215,
3.17399
],
[
7.962947769470214,
7.195837769470215,
3.80284
],
[
9.499837769470215,
7.835437769470214,
3.58071
],
[
3.5712,
4.47027,
5.41565
],
[
3.19966,
3.54228,
5.60086
],
[
3.36004,
4.99286,
6.2770877694702145
],
[
11.463181769470214,
4.80891,
3.37004
],
[
12.347729269470214,
5.05837,
3.75134
],
[
10.740347769470215,
5.18103,
3.99082
],
[
2.27126,
0.235289,
4.11243
],
[
3.08343,
0.454956,
3.52309
],
[
1.46375,
0.121199,
3.49986
],
[
5.08122,
0.25166,
2.96342
],
[
5.81498,
0.0201094,
3.59156
],
[
4.85451,
11.921587769470214,
2.34313
],
[
2.72963,
10.471367769470215,
8.167717769470215
],
[
3.46659,
11.154607769470214,
8.003777769470215
],
[
2.30604,
10.346767769470215,
7.255427769470215
],
[
1.25386,
7.922547769470214,
8.318107769470215
],
[
0.880998,
7.474007769470215,
9.177797769470214
],
[
1.84341,
8.738757769470215,
8.506177769470215
],
[
10.806017769470214,
8.775347769470216,
4.20191
],
[
11.077347769470215,
8.457527769470214,
5.16661
],
[
11.626861769470215,
9.185267769470215,
3.83854
],
[
1.21262,
10.575887769470215,
5.58569
],
[
1.56156,
11.409327769470215,
5.10871
],
[
0.283504,
10.652727769470214,
5.96367
],
[
11.129427769470215,
10.580177769470215,
6.993287769470215
],
[
11.160957769470215,
10.960177769470215,
7.9134677694702145
],
[
10.925317769470215,
9.601147769470215,
7.002597769470215
],
[
6.200807769470215,
3.70602,
5.69507
],
[
6.925987769470215,
3.81658,
4.95944
],
[
5.24765,
4.01682,
5.39816
],
[
12.034301769470215,
7.749257769470215,
11.251317769470216
],
[
11.602005769470216,
7.686797769470215,
12.142409769470214
],
[
11.954165769470215,
6.918177769470215,
10.715637769470215
],
[
11.099307769470215,
2.12897,
3.46427
],
[
10.883057769470215,
1.61619,
4.28013
],
[
11.289487769470215,
3.06886,
3.64416
],
[
6.682337769470215,
8.724377769470214,
7.337717769470215
],
[
6.618557769470215,
9.624497769470215,
6.729857769470215
],
[
7.400717769470215,
8.131237769470214,
7.023187769470215
],
[
7.858547769470215,
3.67928,
3.12204
],
[
7.092927769470215,
3.54331,
2.43597
],
[
8.774137769470215,
3.51501,
2.70257
],
[
5.9116377694702145,
9.679747769470215,
2.95523
],
[
5.64847,
8.803597769470215,
3.37419
],
[
6.757017769470215,
9.549737769470216,
2.41123
],
[
4.16741,
7.268527769470215,
2.92282
],
[
3.3788,
7.751877769470215,
3.40971
],
[
3.9563,
7.007867769470215,
1.98174
],
[
2.88573,
5.99456,
7.8366077694702145
],
[
2.33677,
5.26996,
8.225637769470215
],
[
2.46021,
6.923627769470214,
8.070877769470215
],
[
5.44311,
8.105447769470214,
10.919887769470215
],
[
6.27818,
8.362947769470214,
11.423047769470214
],
[
4.8394,
8.915747769470215,
10.863057769470215
],
[
3.35226,
2.49797,
0.448769
],
[
2.76963,
3.25546,
0.845843
],
[
2.89127,
1.63355,
0.515398
],
[
1.25155,
2.49489,
10.055567769470215
],
[
0.762542,
2.88426,
10.847247769470215
],
[
2.23805,
2.58889,
10.279857769470215
],
[
5.913447769470215,
2.49029,
8.319927769470215
],
[
6.696297769470215,
2.66585,
8.891237769470216
],
[
5.937117769470214,
3.05347,
7.463147769470215
],
[
1.2605,
11.334197769470215,
10.342657769470215
],
[
0.281441,
11.014887769470215,
10.341657769470215
],
[
1.74782,
11.020777769470214,
9.469917769470214
],
[
10.484557769470214,
11.610246769470216,
0.508978
],
[
11.333067769470215,
11.460705769470215,
1.04515
],
[
10.564897769470214,
11.210607769470215,
12.023245769470215
],
[
10.307847769470214,
4.91704,
6.00757
],
[
9.427997769470215,
5.39855,
6.27537
],
[
10.633317769470215,
4.29344,
6.6751277694702145
],
[
7.161947769470215,
0.962385,
4.98517
],
[
6.743157769470215,
1.84975,
5.32387
],
[
8.159137769470215,
1.13395,
4.92834
],
[
2.02156,
4.73527,
1.45883
],
[
2.02444,
5.14193,
2.39076
],
[
2.62956,
5.23427,
0.846306
],
[
6.575777769470215,
6.882557769470215,
4.5762
],
[
6.765997769470215,
6.483417769470215,
5.48299
],
[
5.58882,
6.934867769470215,
4.28255
],
[
3.34751,
6.872347769470215,
0.222733
],
[
4.08048,
6.769847769470215,
11.914495769470214
],
[
2.69854,
7.670877769470215,
12.418112469470215
],
[
6.0821277694702145,
0.25612,
12.329506769470214
],
[
6.541897769470215,
0.542155,
11.442918769470214
],
[
6.005217769470215,
1.07852,
0.478445
],
[
9.184267769470214,
6.446517769470215,
9.587437769470215
],
[
8.626837769470214,
5.6404,
9.879097769470215
],
[
8.971587769470215,
7.260667769470214,
10.158997769470215
],
[
11.755818769470215,
7.616057769470215,
6.466707769470215
],
[
11.858599769470215,
6.737667769470215,
5.914187769470215
],
[
0.161694,
7.632647769470215,
7.059767769470215
],
[
0.307433,
9.772967769470215,
2.27985
],
[
0.293268,
10.790557769470215,
2.37446
],
[
1.12917,
9.478307769470215,
1.74762
],
[
1.29453,
5.64422,
4.47079
],
[
1.98004,
5.03192,
4.88223
],
[
1.74017,
6.573497769470215,
4.45826
],
[
4.81597,
0.156123,
7.831717769470215
],
[
5.51424,
12.253545769470215,
7.184467769470215
],
[
5.19523,
1.01559,
8.197577769470215
],
[
6.4706877694702145,
5.49144,
11.162647769470215
],
[
6.843467769470215,
5.70191,
12.079374769470215
],
[
6.07099,
6.33187,
10.779847769470216
],
[
1.90631,
9.139647769470216,
12.221307769470215
],
[
1.92499,
9.993597769470215,
11.673478769470215
],
[
1.12449,
8.580137769470214,
11.892960769470214
],
[
1.43873,
3.20848,
7.469667769470215
],
[
1.98269,
2.57282,
6.885917769470215
],
[
1.50287,
2.98843,
8.444507769470215
],
[
2.37985,
8.218107769470215,
4.72915
],
[
3.12244,
8.217527769470216,
5.42307
],
[
1.72246,
8.939327769470214,
4.97206
],
[
10.786167769470214,
1.48097,
10.155307769470214
],
[
10.325687769470214,
1.31301,
11.046907769470215
],
[
11.777730769470216,
1.46138,
10.092067769470216
],
[
8.494467769470216,
6.26628,
0.44704
],
[
8.470687769470215,
7.195877769470215,
0.000817603
],
[
8.280347769470215,
6.337787769470215,
1.46249
],
[
0.158532,
0.235481,
2.22445
],
[
0.440124,
0.578126,
1.29963
],
[
12.076491769470215,
0.939209,
2.69294
],
[
0.138116,
5.58492,
9.777197769470215
],
[
0.296146,
4.82009,
10.428307769470216
],
[
11.887259769470216,
5.36542,
9.073967769470215
],
[
10.088677769470214,
1.45428,
6.11624
],
[
10.323237769470214,
2.22428,
6.810967769470214
],
[
9.973087769470215,
0.510965,
6.470127769470215
],
[
2.32318,
0.117047,
0.223133
],
[
2.05298,
12.329276769470216,
11.684843769470215
],
[
2.92333,
11.818661769470214,
0.61918
],
[
7.783507769470215,
2.81555,
10.357447769470214
],
[
7.117907769470214,
3.56214,
10.591197769470215
],
[
8.377447769470216,
2.60411,
11.127947769470214
],
[
8.188167769470216,
8.507557769470214,
11.606956769470214
],
[
8.003637769470215,
9.279407769470215,
12.247343769470215
],
[
8.216547769470214,
8.902427769470215,
10.677277769470216
],
[
0.169668,
3.8993,
12.103199769470216
],
[
11.738312769470214,
3.89363,
0.138357
],
[
0.829719,
4.27812,
0.397255
],
[
3.80136,
2.8408,
10.125227769470214
],
[
4.57221,
2.52162,
9.562167769470214
],
[
4.17873,
3.01757,
11.072227769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 152674613060644784481682178935313883095050074716120947312608859384860249514223249283828385914490727125604047259213655567002061677168647506432339883016249 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[2.999390299958544, -1.9921016525212787, 1.4389918353966], [-1.2882840456329692, -0.10816408303021788, -0.8105324598057632], [-1.5912824168752482, 2.44628915566518, -0.7489727031307186], [0.7299315019782728, 2.050903448838101, 0.9408721052257277], [0.14013300654104938, -0.7838721763429445, -0.09031626346673882], [-0.6786447139960418, -1.456606355797701, -0.5860102027187591], [1.7682775583551456, 2.3706664030125943, -0.08327262351412718], [-1.2406615288813956, -1.283266812717146, -0.6414772953949001], [-0.17345359081234943, -0.8603578757113889, 0.7116925377224798], [-0.7052442876396543, -0.4870705430753513, -1.0613030408681157], [0.1340676619607884, 0.7315966855907845, 0.6117121383212522], [0.4245251191213381, -0.10926076255002055, 0.7132449745278945], [-0.6354366683838872, 0.9753943102757439, -1.9617901070747754], [1.1442977001385919, -0.3930171565949076, 1.5723799810238452], [-0.43727548207932865, -0.5498748510441221, 0.3393093477510481], [-0.964492561312581, -1.1168134977008324, 1.0252804360005758], [0.6525958651409423, 1.1421685200507186, -1.3504465640844179], [0.22437698716247506, -0.22963532478885992, 0.2896036169175717], [2.1540450952537062, 0.30433138541541993, -0.6209140123466427], [-1.3019654370326428, -0.3270169102864983, 0.8268026913530138], [-0.658302588146321, -0.10907993401709935, -0.32143247420266324], [1.6283804528258685, 1.343989641170277, 1.7862173099305652], [-1.0984357681439967, -0.7906196391061433, -1.7222898703064806], [-0.5705031803272432, -0.6857347535961895, 0.25764119803022656], [-0.26453176251012556, -0.6974821036125811, -3.678104396605107], [-0.3574143167630218, 0.08308789220711416, 0.646850114394645], [0.4974736042378923, 0.5034665306766717, 2.8942278838465048], [0.3264592472329332, -3.1363993526598706, -0.8033470190611487], [-0.9287821783723871, 2.142544920929797, -0.4544433516676987], [0.33365205988416563, 0.9055216447851132, 0.8232424940981383], [2.8015716904909342, -0.9712833882323555, 0.8239363206033514], [-3.0716783489704484, 0.10182467698039765, -0.6834884902855616], [0.009872067065269994, 1.7312185501454433, -0.31773047615578487], [-0.936431615592363, 0.5433355362324874, -0.057709453212676905], [1.5289724602914416, 0.00678423556797505, 0.27595518227689575], [-0.7466397115069391, -0.17650816200155067, -0.03713064579636539], [-1.046303379108537, -1.376126817608623, -2.1090938105472037], [1.099879794557972, 1.2461731131821832, 1.8425256672442774], [-0.047737865408065384, 0.0025067387899318835, -0.19620546284298881], [-0.5957194373760869, -1.5461099749702087, 2.884687769399823], [0.6269936670985736, 1.5972623340670549, -2.075677391489871], [0.05097543333801666, -0.1264663589546116, -0.9202654580208947], [4.195724987988129, 1.1046541881969705, 0.48598643916095563], [-0.03820139355053572, -0.31309311325156586, -1.2761420817917375], [-4.206925949631665, -0.8129608525740095, 0.9188431136852074], [1.219569203122913, 0.7055912008922609, -0.2579083212347336], [-0.6186937675299603, -0.3308910640349827, 0.11149965395403053], [-0.3899539125743912, -0.3259154607094723, -0.30703860971044883], [-0.8688832688941966, 0.32314319017957965, 1.883309656503843], [0.4028074822250322, -0.7400483597074133, -0.608303715614392], [0.6145438177456536, 0.25931028441683013, -0.9056213823452377], [-2.503989502404976, 0.025723487588311104, -0.06765545616490869], [2.541113556849542, 0.644148527439971, 0.7953593414198813], [0.09881954092969283, -0.3808439705609414, -0.24489083507223602], [0.5209986591802787, 0.0573894257371473, -1.1191031251680361], [-0.2891049291169496, -0.25794864990034916, 0.6665070865704675], [-0.23501421477052556, 0.10084031062612638, 0.022319704846204685], [-1.877260356661515, 0.4707742930341553, -1.1450175451377504], [1.6689129299772945, -0.3331082733607048, 1.3643187577730251], [0.055316185411256984, 0.13339768574169186, -0.13759707066449497], [0.07998041674689035, 0.6054676997743329, -0.6051468050156718], [0.3960461429317292, 0.05754770490864907, 0.7894661525412263], [-0.6679771314783882, -0.5343461465743183, -0.2617091895586049], [-0.532572552570367, 0.024325340451993277, 1.6659815129927684], [0.6813593101976885, 0.804578561107902, -1.4397853994619374], [-0.2712102762643687, -0.23171029968101325, 0.04089795026304697], [-0.7081540225458923, -2.0909155561106165, 4.18196120469096], [-1.1507632958840477, 0.5785472313720592, -2.488066184110332], [1.964942681257838, 1.4377212656089282, -1.840136302216949], [1.5095930187177045, -0.6800410398377834, -0.2153099756640353], [-0.2848175149562976, 0.11139297812885399, 0.08232728490077414], [-1.2865234608759906, 0.5270783139322097, 0.3910254408833799], [0.3740045757858018, 0.9028547491556999, -1.5764301932480271], [0.03218314244431609, 0.5347624424774463, 1.5862304926341646], [-0.1927406667325802, -1.4650623663299873, 0.020251971768199505], [-0.32994659270476123, 0.21384513445490386, -1.4096256285634496], [-1.4975898201775155, 0.10879416422526464, 0.8874908284808842], [1.9939272835131212, -0.44813820330157345, 0.403319179272627], [2.1466818614671306, 2.7877948979467937, -1.5624712712462685], [-1.5215875444265783, -0.4711689068589953, 2.91597934478494], [-0.15823320549579975, -2.625808091057791, -1.1774929619973877], [0.003870064508519322, -3.255295197159474, -3.214355096936236], [-0.8030564792120906, -1.004647770301797, 2.596754106151986], [0.6710386409326417, 4.034119785676992, 0.731644386163018], [-2.907280494975829, 7.8039437098556315, -2.300169293667272], [0.32134140947385403, -4.976167059545925, 3.1334809449223173], [2.5634330882391203, -2.3808006064043656, -1.0220194514260736], [-0.8997628847918433, -0.34920981833887527, -1.0147429459526498], [1.145511896522715, 0.045688475368291785, 1.089671872100022], [-0.3702288586727446, 0.21927866327385506, 0.16818224393899184], [-0.1064750491315894, 0.9084920895105574, -0.0740625102989872], [-0.4117600123501118, -1.0024318619007724, 0.35773737972951175], [0.3671504371974266, 0.25154810038975706, -0.3373688017442798], [-0.8368545028472906, 1.5794006379734715, 2.868157352913117], [1.5697044125631165, -1.1871891874077427, -0.9608976727324449], [-0.5838896954622012, -0.36455379150166606, -1.7961000012141963], [0.8086938195669482, 3.0524723640230143, -0.5417353988548393], [-1.3220430415272508, -1.9970928669431567, 0.9638897995361769], [0.6626563494665342, -2.1869888450043624, -0.7077247173957916], [-0.3884647874375773, -0.8212000423234168, 0.044582689375608185], [0.8103329846855144, 0.0126383099773986, 0.17165614652228137], [-0.44896212227651416, 0.6955220437353538, -0.19335643775595693], [1.239772563671591, 5.063242285950187, 0.5012679679382772], [0.738088299830186, -0.9604380126727411, -0.4416118977369114], [-1.7183090407328196, -3.5551236485560604, -0.049969384905457465], [-0.7959924581058884, -0.37365896345789257, -0.1639663806366899], [-0.947376728712102, 0.46518898966718875, 0.8015257244849638], [1.1720724424254094, -0.20551531361825318, -0.620463025118254], [-2.4730795315977265, -0.3497462329557182, -2.1602374968127345], [2.6850175104464253, 0.659820333626475, 1.9106941213814779], [0.07149665315439548, -0.1222249107999299, 0.2687471921708617], [0.0014729893341520488, -1.2241788129669235, -1.81817669332695], [0.8974645844933246, 0.23247264155361633, -0.014673866851224517], [-0.8530336696657317, 0.7918641903998695, 1.946816463809142], [-0.3279704880896008, -0.24779276443029036, -0.21587067420856076], [0.018936173165219172, 0.11380792800856182, 0.2425244530478931], [0.131702147219577, -0.10532589898232997, -0.13204689226435484], [-3.001376378329717, 4.13802897766399, -3.387781368329942], [1.612183940344797, -1.0754571015744658, -0.19435251243250368], [1.3225807570687913, -2.7822139309954848, 3.490515391673735], [-0.5217618683360132, 2.0594678697618267, 0.9299920383408528], [0.18059003006003335, -1.6457174426248842, -0.6876818042264441], [0.4517461011286823, -0.30333184160634713, -0.2016541691167415], [-1.2366720264764195, -1.4060133943206832, 1.1037218588305902], [-0.08742344058156538, -0.0237171581560173, 0.06676128725631512], [1.2932015409886681, 1.5210281468067501, -1.1820895625944254], [-0.6178394936454165, 0.8543042394534035, -1.2231987830283098], [-0.5758933449896186, -0.3464019892005904, 0.6312607001056351], [0.870106138109635, -0.505053658807347, 0.7191555090691797], [0.3252966541951352, 1.9776483791345556, -3.3279908692431914], [-2.2335012393475946, 0.43145037492649774, 2.4737560124403095], [2.179890132572899, -2.3792438331832932, 0.9643364503489079], [1.5454898675311746, 0.8755136484346407, -2.1199652046007635], [-1.0105062678551915, -0.9180929137764456, 1.7370206742952892], [-0.2274428330323861, 0.05780572164027524, 0.550312829025538], [-0.2647316712719401, -0.23966371963858576, 0.13665086476801044], [0.32654250641355875, 0.48091283284158376, -0.09611448484249271], [-0.013549087357960704, -0.24944710700365819, 0.11683734798694911], [1.6721262139795632, -2.6643284713440982, -0.9260328908454797], [-0.8079566289051592, 1.915598607490204, 1.0061004695470874], [-1.162783840086867, 0.7888633907648224, -0.13247576377288978], [0.645822383883798, 0.39502188155340817, -0.11277716200675439], [-0.06333378432056172, -0.24049024046292103, 0.055677842477099386], [-0.6135898063009854, 0.045367580609630656, 0.1901578975669239], [0.4333917882163975, 1.8468404008235721, -0.3603531056541656], [0.5852253114847367, -1.0603620386704202, 0.34527538841275046], [-0.8969528874457298, -0.4480428021571066, -0.08317071774617399], [-0.1520178209337864, -1.1210241573043453, -0.8059098407147801], [-0.091544770022532, -0.7619255766999182, -0.2762175354241795], [0.05510370104403543, 1.352970357997131, 0.7386520338656717], [0.03331759214449631, -1.0825081134336954, -0.04680163326759327], [0.6044182871851979, -0.16779109924667787, 0.4126186226503132], [-0.5653428456947198, 0.9337864020412375, -0.6928334660276525], [-0.34861919852631246, -0.25359662314639914, 0.08244263355726583], [0.39943678633439317, 0.46620804734672067, -0.12550020554610217], [-0.44678524161640765, -0.3946047183671487, 0.038361233831674224], [-0.583204541788303, 0.9221951629885189, -2.088825403763662], [0.27501027730510846, -0.16860807995656646, 0.2113859531354887], [0.28128680532789374, -0.7433743905167793, 1.9411054043881057], [-0.11364140964731063, -0.8205365707278067, -1.1155472643288182], [0.7805765004431816, -0.3662870568400019, 0.640761786811399], [-0.8576172610157967, 1.1276545368447892, 0.18428639076655687], [-2.6110425957437213, -0.05181236155993013, -1.8363939755044552], [0.6840478879053898, 0.33817841054755055, 0.8664288576320048], [2.368784398617204, -0.1762297641163339, 0.9702556577215085], [-0.5541028563102653, 0.288325675223282, 2.0828758414814583], [-0.020907984728878618, -0.6183338450303809, 0.09401826151361721], [0.5835557914565673, -0.00709840888236692, -1.6974335357572163], [1.7101522428809064, -1.7340935937264208, -1.8681018467927002], [0.07721811997301015, -0.38696395397848793, 0.6953269050307626], [-1.597895450753062, 1.868340349653867, 1.2491435579076275], [0.38128541767488333, 0.5936119393665017, -0.05149970599101842], [-0.14029128571255114, -0.22124522777456884, 0.1908283074275862], [-0.3668958895983265, -0.46078752777474224, -0.22720606473748206], [0.6844771930554905, 3.2032495364371663, 1.4928978184360109], [-0.8530293332500741, -3.456105933430816, -2.267498738103044], [0.22192300954184901, 0.09448746168776766, 0.7201962488269996], [-0.30614140531089495, -1.4407524201535784, -1.6614976592028279], [0.4326637040274894, 0.39218109565612574, 1.9378530926449187], [-0.5071654932325896, 0.6260743469791661, -0.3037936698738797], [-2.339092960609735, 1.0784622376251707, -1.7264918570786782], [0.7144461616650448, -0.3342630608503191, 9.595273653846487E-4], [1.4923384208161827, -0.5329107929916584, 1.7803544759615135], [-0.008293741858379604, -0.5755290860743817, 0.6404365556370802], [0.018546416125915635, 0.14716927458704315, 0.7788332613488335], [-0.12342653157864611, 0.553461066792943, -1.403667393449931], [3.5723435551323215, 1.5196014660554056, 2.4937598978687383], [-2.3100086207943273, -0.303575981807869, 0.3092649255090518], [-1.3926008606917797, -1.2484800863120173, -2.7649983608348814], [1.1629572967131705, 0.49923418899487093, 2.4944884156992124], [0.4681941257178936, -0.13359499265411187, -1.2677944816508908], [-1.3095324823551246, -0.1972076085014562, -1.26002796120816]] | null | [] | null | null | null | -26.288925 | null | 8.63971 | 1.90003 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 6780127413988686569395761909735162703287566931582010409866601186601343483344560187342804411679837207050703214465949165852954982108119426326060145906120897 | PO_6780127413988686569395761 | null | null | null | [
"water_90k_train_74172"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:51 | 7955918111570047622648144684899223590445456015900793763594012551441803430516743844419427917606618206441253412929566451469207396022025009346600664199623663 | CO_7955918111570047622648144 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
3.89882,
1.22306,
7.866647769470215
],
[
2.99212,
1.00601,
7.446127769470215
],
[
4.47296,
1.84542,
7.302817769470215
],
[
11.114167769470214,
5.958837769470215,
2.65761
],
[
10.687107769470215,
6.700577769470215,
2.06937
],
[
11.554864769470214,
6.297737769470215,
3.48336
],
[
1.75264,
0.286332,
6.441277769470215
],
[
2.43261,
12.177719769470215,
5.93267
],
[
0.968123,
0.462807,
5.840217769470215
],
[
12.152541769470215,
9.745557769470215,
11.211737769470215
],
[
12.011035769470215,
10.544187769470215,
11.827167769470215
],
[
11.935743769470214,
9.889287769470215,
10.229467769470215
],
[
11.664276769470215,
11.531826769470214,
0.670517
],
[
11.773354769470215,
0.00950626,
1.04519
],
[
10.796717769470215,
11.103517769470216,
0.91682
],
[
5.06715,
2.77094,
6.159037769470215
],
[
6.02836,
2.45494,
5.88116
],
[
4.63208,
3.30311,
5.3815
],
[
4.77257,
4.65293,
4.11081
],
[
4.31434,
4.99293,
3.25326
],
[
5.79098,
4.84388,
3.99846
],
[
9.577237769470216,
6.7547077694702145,
10.607227769470216
],
[
9.972267769470214,
7.129187769470215,
9.747697769470214
],
[
8.645447769470215,
7.149697769470214,
10.787057769470215
],
[
11.007357769470214,
4.27325,
10.735167769470214
],
[
10.528347769470216,
5.16596,
10.618467769470215
],
[
11.697751769470216,
4.19094,
10.017907769470215
],
[
10.241327769470214,
5.69744,
7.351097769470215
],
[
9.484657769470214,
5.25351,
6.839737769470215
],
[
9.842087769470215,
6.593507769470214,
7.672537769470215
],
[
0.360684,
4.35113,
8.587517769470214
],
[
0.866349,
3.55117,
8.265847769470215
],
[
11.873107769470215,
4.51842,
8.210487769470216
],
[
5.29257,
11.447513769470214,
12.191185769470215
],
[
5.04138,
11.710500769470215,
11.262087769470215
],
[
6.26977,
11.713150769470214,
12.365536869470215
],
[
0.649524,
11.157077769470215,
3.70732
],
[
12.347866669470214,
11.645433769470214,
4.24224
],
[
0.716386,
10.215727769470215,
3.96283
],
[
1.95408,
10.657237769470214,
1.42531
],
[
1.45373,
10.986467769470215,
2.2525
],
[
1.26123,
10.568427769470215,
0.636348
],
[
4.75597,
7.724767769470215,
12.149602769470215
],
[
4.26371,
8.274737769470214,
11.463297769470215
],
[
4.36408,
7.754417769470215,
0.64659
],
[
4.84054,
9.872267769470215,
2.10872
],
[
3.85064,
9.555187769470216,
2.17509
],
[
5.04841,
10.513697769470214,
1.36893
],
[
0.816231,
2.88513,
5.29457
],
[
1.09075,
2.19775,
4.60043
],
[
1.47821,
3.67649,
5.30075
],
[
8.381277769470215,
1.82524,
6.02513
],
[
9.287117769470214,
2.14418,
6.30718
],
[
8.350807769470215,
1.13865,
5.22709
],
[
8.000117769470215,
11.926747769470214,
0.31797
],
[
8.317067769470214,
11.038447769470215,
0.764015
],
[
8.504557769470214,
0.295529,
0.723074
],
[
4.43613,
2.56251,
0.552192
],
[
4.54919,
2.25464,
12.058493769470214
],
[
3.51395,
3.02335,
0.51866
],
[
10.001847769470215,
8.675247769470214,
8.531207769470214
],
[
9.271827769470214,
8.920417769470214,
7.849037769470215
],
[
10.813177769470215,
9.191587769470214,
8.234077769470215
],
[
8.086567769470214,
3.29905,
10.895727769470215
],
[
9.086487769470214,
3.39417,
11.063627769470214
],
[
7.573417769470215,
3.33676,
11.751870769470214
],
[
12.424991969470215,
1.53596,
1.36799
],
[
0.715959,
1.45603,
2.0464
],
[
12.144196769470215,
2.49105,
1.12469
],
[
11.973942769470215,
10.148777769470215,
7.958427769470215
],
[
11.710667769470215,
10.650307769470215,
7.0956177694702145
],
[
0.0158796,
10.826837769470215,
8.550327769470215
],
[
6.805887769470215,
2.99056,
1.75004
],
[
6.880907769470215,
3.69365,
2.50394
],
[
5.80042,
2.90118,
1.47676
],
[
1.94934,
4.11228,
12.219711769470214
],
[
1.08723,
3.80474,
0.273671
],
[
1.64099,
4.59666,
11.371307769470215
],
[
5.76172,
6.844207769470215,
8.333257769470215
],
[
5.35383,
6.21443,
9.060727769470216
],
[
6.05217,
7.767577769470215,
8.748267769470214
],
[
3.24803,
9.617467769470215,
11.059027769470214
],
[
3.66043,
10.318847769470215,
11.703627769470215
],
[
2.26883,
9.525737769470215,
11.102387769470216
],
[
0.589924,
8.561247769470215,
4.3168
],
[
0.241994,
7.705107769470215,
4.69522
],
[
1.57662,
8.746527769470216,
4.53079
],
[
7.912157769470215,
9.785797769470214,
7.060117769470215
],
[
7.309007769470215,
9.566177769470215,
7.845667769470215
],
[
8.033097769470215,
10.778287769470214,
7.034157769470215
],
[
1.491,
1.30203,
11.018877769470215
],
[
1.08201,
1.45487,
11.933259769470215
],
[
2.34463,
1.80181,
10.928637769470214
],
[
8.481057769470215,
0.688246,
10.324357769470215
],
[
8.328507769470214,
0.0838161,
11.173327769470214
],
[
8.368997769470216,
1.63707,
10.543337769470215
],
[
3.96979,
0.41439,
2.21961
],
[
4.20878,
1.18124,
1.56597
],
[
3.54043,
12.088432769470215,
1.6705
],
[
7.363257769470215,
7.896637769470215,
12.071415769470216
],
[
6.372847769470215,
7.721917769470215,
12.169104769470215
],
[
7.820667769470215,
8.124507769470215,
0.500992
],
[
4.53912,
5.26666,
10.548927769470215
],
[
4.92407,
5.79016,
11.334747769470216
],
[
3.5493,
5.48802,
10.509257769470215
],
[
2.30522,
4.96677,
5.40232
],
[
2.83166,
4.92216,
4.50858
],
[
2.61859,
5.68163,
6.06198
],
[
9.163397769470215,
9.740717769470216,
1.36551
],
[
8.715817769470215,
9.531307769470214,
2.2543
],
[
9.846937769470214,
9.030357769470214,
1.0365
],
[
6.15695,
9.190997769470215,
9.753187769470214
],
[
5.61321,
10.071677769470215,
9.850737769470214
],
[
6.521577769470215,
8.803827769470214,
10.635807769470215
],
[
9.134637769470215,
1.72101,
1.60442
],
[
9.729977769470215,
2.20156,
2.24708
],
[
8.184607769470215,
2.17922,
1.60809
],
[
7.492877769470215,
7.1246377694702145,
5.70722
],
[
7.518697769470215,
6.099327769470215,
5.84576
],
[
6.894067769470215,
7.524667769470215,
6.429277769470215
],
[
2.942,
5.3618,
2.16377
],
[
2.70526,
6.352887769470215,
2.13937
],
[
2.61047,
4.93658,
1.3363
],
[
1.89501,
8.618327769470215,
8.853977769470214
],
[
0.98957,
8.886357769470216,
8.492427769470215
],
[
2.33346,
9.424957769470215,
9.350567769470215
],
[
12.291567769470214,
6.22647,
5.21079
],
[
11.864070769470215,
6.49352,
6.12179
],
[
0.709111,
5.67493,
5.3926
],
[
8.388527769470215,
12.115894769470215,
4.19367
],
[
8.598017769470214,
12.367164969470215,
3.25604
],
[
8.593237769470214,
11.088137769470215,
4.21949
],
[
5.27971,
11.986638769470215,
9.491527769470215
],
[
4.64304,
0.172125,
9.019747769470214
],
[
6.1950677694702145,
12.131995769470215,
9.015217769470215
],
[
3.95232,
11.712862769470215,
4.97118
],
[
4.72653,
12.246007769470214,
5.43894
],
[
4.00432,
12.015266769470214,
3.96698
],
[
1.99261,
5.88503,
10.066687769470215
],
[
2.18713,
6.8760477694702145,
9.884127769470215
],
[
1.26537,
5.62732,
9.418457769470216
],
[
7.985477769470215,
12.308898769470215,
7.741387769470215
],
[
8.154717769470214,
0.587926,
7.017007769470215
],
[
8.086427769470216,
0.218106,
8.689157769470215
],
[
11.069537769470214,
1.52392,
9.189477769470216
],
[
11.921806769470216,
1.53886,
9.739217769470216
],
[
10.198087769470215,
1.15265,
9.658167769470214
],
[
2.62784,
7.871787769470215,
2.06286
],
[
2.79482,
7.8671777694702145,
3.05993
],
[
1.82361,
8.492197769470215,
1.79842
],
[
1.01675,
11.853148769470215,
9.219837769470214
],
[
1.78329,
11.975581769470216,
8.546417769470215
],
[
1.19366,
12.404462469470214,
10.021747769470215
],
[
7.5842377694702146,
4.82035,
3.79901
],
[
7.747497769470215,
5.7981,
4.04702
],
[
8.430517769470214,
4.25859,
3.78126
],
[
11.933328769470215,
4.15667,
0.975801
],
[
11.510334769470214,
4.08702,
0.0437965
],
[
11.579448769470215,
4.96388,
1.55328
],
[
11.488989769470216,
12.231092769470214,
5.5609
],
[
10.802147769470215,
11.479525769470214,
5.29369
],
[
11.076787769470215,
0.546885,
6.08743
],
[
10.093167769470215,
9.778007769470214,
5.39367
],
[
9.414837769470214,
9.475257769470215,
6.03727
],
[
10.409477769470215,
9.087067769470215,
4.74491
],
[
10.906257769470216,
2.35171,
6.467727769470215
],
[
10.832017769470214,
2.24863,
7.471137769470215
],
[
11.900044769470215,
2.50916,
6.15269
],
[
10.842487769470214,
8.089537769470216,
0.149754
],
[
10.408417769470216,
7.420357769470215,
11.930749769470214
],
[
11.514499769470214,
8.624227769470215,
12.046971769470215
],
[
1.74246,
1.18815,
3.51655
],
[
2.64171,
1.17269,
3.04402
],
[
1.42531,
0.242807,
3.62342
],
[
7.920657769470215,
4.47895,
6.521567769470215
],
[
7.993637769470215,
3.55279,
6.088887769470215
],
[
7.466977769470215,
4.44737,
7.403627769470215
],
[
3.18612,
8.287777769470214,
4.64861
],
[
3.76248,
9.116677769470215,
4.79429
],
[
3.24849,
7.730177769470215,
5.55122
],
[
7.787067769470215,
9.002047769470215,
3.62864
],
[
7.679517769470215,
8.565477769470215,
4.53737
],
[
6.962737769470215,
9.464977769470215,
3.3287
],
[
3.94552,
2.69822,
10.374307769470215
],
[
4.12974,
2.39736,
9.419507769470215
],
[
4.33007,
3.69989,
10.463087769470215
],
[
10.143597769470215,
3.65011,
3.73919
],
[
10.591957769470215,
3.30569,
4.58872
],
[
10.751197769470215,
4.25279,
3.18529
],
[
3.15469,
7.222607769470215,
7.092397769470215
],
[
4.03413,
7.0735877694702145,
7.602757769470215
],
[
2.49016,
7.591687769470215,
7.758917769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1437086702573032686896428043136974299483742875796010663882329961244463458519697759489518158801362042549669540272700887163807854308290335581915396960178806 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-0.4345955772029425, -0.933231340837067, 1.6197813405768822], [0.17605153743280724, 0.26178204134165234, -0.44917027022807815], [-0.06305842192630522, 0.6247734222818913, -0.9545057960531679], [-1.9754324707335307, 0.7207686556938006, -3.40796738321599], [1.0195910586578274, -1.1515785420276734, 1.3293932660668537], [0.9920981833887527, 0.8239840211755849, 1.984096629217381], [0.738409194588847, -0.25463215920542986, 0.9237519362095911], [0.7358203544412701, -0.31767280182753904, -0.28911880564705394], [-1.1459672201667612, 0.31886054607615094, -0.30688076418051285], [1.2932665872235318, -0.8964845545547109, -0.6511778572209126], [-0.40972753433140274, 0.7707458461474417, -0.08158749238959052], [-0.2579941822647538, 0.5712316981577171, 0.15903674331714981], [1.251558941428901, -1.7872407040257547, -1.4979193877674917], [0.17906968273048482, 2.0953777278222696, 0.7724717395791596], [-1.5687894288593667, -0.5143552703928619, 0.5997523039376389], [2.635833884058122, -0.3308724174476551, -2.4321524406214605], [-2.8347496066871, 1.023107891756127, 0.9406379387802184], [0.6896982375072201, -0.4600980376851866, 1.305516961456203], [2.1987405314364117, 0.9720899615446659, -1.8707513967594833], [-0.2851626936426412, -0.48482861618038103, 0.846607101661194], [-1.8598062836397444, -0.6441008268677376, 0.8112913325458403], [-0.381095916310647, -0.13283872176342945, 0.0874741766447591], [-0.16644984588378753, 0.44628655381578564, -0.05967601771339068], [0.6487364552056936, -0.2832338559581484, 0.08569147616792683], [-1.1539115336514527, 0.5419001826498274, 1.3720332412278649], [-0.39820784613703425, 0.0031752319548735237, 0.2776008520189484], [1.3607628969338073, -0.49381800583855007, -1.2158875862296254], [-0.9522118321703067, 2.2556429776952123, 0.6770142217087906], [0.011608237802096397, -0.9351914007142943, -0.30970723990612525], [1.231698157717172, -1.207782825365603, -0.17527228353913962], [-0.6769318298112965, 1.9810047648535245, 1.396078666049161], [0.22978016107182317, -1.3559277934756024, -1.0282335350633898], [0.016046299042692877, -0.5067708794077497, -0.7891279121199349], [0.8672961407635214, -0.37444255376721775, 2.0258389663372727], [-0.36238775188070343, 0.5838246492273375, -2.068452923004338], [-0.4682461627057846, -0.24223087770787474, 0.11377150211703811], [-1.0636837330641287, 5.097890247054273, -0.6184292461748477], [1.115746739449067, -0.8540527273452637, -0.4804098086253042], [-0.12002678170310123, -4.017810526388824, 1.1244759441677812], [-2.38391415284651, -0.2338485862417673, -2.9931805527368853], [0.0650020034240338, -0.0906323881681766, 0.30048238287774953], [2.3349907113976616, 0.3969732685993204, 2.5945989075701674], [1.258345431933018, -1.7890446529393094, 0.9086959010464637], [-1.022401056003941, 1.0631763724321914, -0.3504860254669019], [-0.4277778645060909, 0.36049447280460284, -0.21929167252082782], [-1.7200132520862497, -2.029802450248303, 2.019473108151941], [2.0842765037388578, 0.9665263402559873, -0.6386195974765531], [-0.12639394081312996, 1.0061134787940602, -1.4428555817475062], [-0.5338517951893539, 0.6554709087219196, 0.7772157783085549], [0.4511303301053055, -0.43030816304229047, -0.623372760024492], [-0.41621871492923834, -0.4032710450588278, 0.16162558346472672], [-3.4386258419150995, -2.1412179777385765, -2.5479911120824683], [2.394429960816148, 0.24147547410032386, -0.1216971690144021], [0.7136309155214193, 1.731088457675716, 1.9959393803782395], [1.2546377965457847, -0.1624260857951165, 1.3063712353407468], [-0.41381850886276633, 1.4329902361265052, -0.9948995079035512], [-0.7675152164825425, -1.0347034672245032, -0.46271289632670903], [-2.484917946342927, 1.099151276727498, 1.9699989419145796], [1.0062175527698423, -0.8544386683387886, -2.4170617141330726], [1.1978914612506568, -0.05752385462253236, 0.6498986146019257], [-2.497575943647411, -1.2280252136551995, -1.1076333057537298], [0.06601412283851361, -0.33155193378119835, 1.1922541208957993], [1.762007101314281, 0.8444042025071421, 0.20932268656561084], [1.122138616128344, -0.270741509731784, -0.908652536889888], [-0.05148669674404567, 0.291140442626619, -0.20135062002071072], [-0.8970482885901965, 0.17326408944811303, 1.2654831721053992], [-1.2002851626936426, -0.2735549762104237, -1.7994824054271108], [0.9831044573149261, 0.486927441358651, 1.3418040876788553], [0.291154752798289, 0.02345155269699035, 0.7614182160679812], [0.0016216850270505607, 0.9792060196387592, -1.647269879430299], [0.2696170771517728, -0.9134139212819139, 0.8997065113882947], [0.36969547954686194, 0.2632100230176943, 0.27886101440904193], [-2.1375927342488374, 1.1051181846723317, 0.7130108080823849], [0.27389885397207003, -0.9025295179813811, -0.9413838022733225], [2.119358106408702, -0.1335095652656575, 0.10528990673237204], [-2.453899565144238, -0.6933148081656442, 0.8433157621770887], [1.8037797933437754, 0.830198104812901, -0.5599873723576051], [0.9400785411603901, 0.03746337896977171, 0.21016655305257642], [-0.3309040732819555, 1.2714457436345754, 2.6776672859068222], [1.0636230232449224, 1.309445754041973, -1.5886458761554378], [-0.9567130316228776, -2.545519355157646, -0.8897544374541424], [3.5693817832381924, 1.4177520715057597, 0.4019250216387141], [-0.9677145181461649, -1.1483869401036924, -0.9560799149368704], [-2.871205853120398, 0.04243772473474145, 0.6673223327140931], [0.4571666207006607, 3.0341900356106453, -1.1062152978337], [-0.2874332408809515, -2.094237250504325, 0.8413643751311766], [-0.2697211511275548, -0.9230884646139809, 0.0911280404778383], [-0.20467448262224788, -2.5336245670088964, 0.14156055457552563], [-0.1972318924291386, -0.16849880228199537, 0.18567057464445727], [0.24614275827258011, 2.2349929663338033, 0.04511173208583328], [-2.007023258799021, -1.194803933302458, 0.4031791130468871], [-0.2205730833476435, -0.07936854849760543, 0.23073547344118867], [2.180770424951389, 1.3844744177494697, -0.4798894387463942], [0.31435674477418546, -5.483701148109409, 1.2450066173702934], [0.32940974444635246, 1.647790249309209, -2.260252587539223], [-0.7286132316183677, 3.7637312601797355, 0.791829499074609], [-0.8937049121182004, -0.3719525838966337, -2.1676571040028585], [0.09001184708757652, -0.754571015744658, 1.0511948559702904], [0.8398639753136529, 1.0599240606890044, 1.2243349239305965], [1.537970522780926, 0.025526007219264787, -1.0409479057714224], [-1.2958467545397936, -0.10670227731204673, 0.4346129228655728], [-0.05337086934726537, 0.20225562996844823, 0.351949565751336], [0.9443065464265332, 0.593026523252728, 0.6147216107876146], [0.2551559982168659, -0.17223245616317412, -0.23356108188366959], [-0.9285306662642474, -0.20723860520057655, -0.5009991101675071], [0.10274096160884491, 0.26910754831200684, -1.103930006782154], [-0.31428215842487506, 0.4320943326516488, 1.7602898807138783], [0.5440987453882219, -0.09933730895920821, -0.4205685734753596], [0.849039830845098, 0.048520588434259077, -0.7397621562740129], [0.030863180882304476, -0.7190861264186583, 0.46240934723067817], [-0.9078893277341534, 0.7365055081151684, 0.46278661539288796], [-0.3899062120021578, 0.7489423482211156, 0.10811204604232688], [1.0762333199771732, -1.5559493020972641, 0.18633534716476471], [-0.3888971280786383, 0.7998388587941643, -0.6144744350951322], [-3.5562337709644014, 0.18520571088596444, -0.9271343404225055], [1.1269780560022065, 0.7768862107185789, 1.028727886448354], [2.313616518621436, -1.1436602470369273, -0.04606270803954117], [-0.38735466502923616, -1.4368713281400418, 0.5597228510024926], [0.17322592899032632, 1.1792015097664754, -0.16041962627035297], [0.22487914409562318, 0.019309538553337047, -0.2820300669716034], [1.0962111869116569, -0.011990796391408345, 2.2550749072440692], [0.10102460829157366, 0.5846312225396478, -0.0035225701762145864], [-0.9052267685203976, -1.3934291160823782, -2.378073000955746], [0.8437884314837654, 1.7768419792788712, 1.6279901754166861], [-0.6581421407669905, 0.26716006404018644, -0.33614202975474966], [-0.6513990144194494, -2.009174120965182, -1.1421294923098004], [0.4425268814406614, -0.06882498746775875, 2.8202616419751156], [0.49875718327253676, -0.8833452151122351, -2.028744364827853], [-1.2235456962809164, 0.5810710252847724, -0.6948108715675102], [0.772467403163502, -4.062518971818502, 0.961188212581503], [0.13004737100464342, 1.5088168003149973, -1.773624358860945], [-0.8607481531205714, 2.758146824095901, 0.9258247428939157], [2.9498120597454, 0.15197879319286817, -1.2064168544334646], [-1.0973083000730253, 0.44805581140407935, -0.26305391205402134], [-1.8093520874637694, -0.7740241763845741, 1.4102370631711687], [3.172937990990663, 3.2199057089779415, -1.7564087887003417], [-2.585891384929741, -2.011064798191888, -0.7954937703052664], [-0.6278089132421992, -1.2661032795444334, 2.4361245973638064], [0.5783087285108922, 2.2497584616478727, 0.16147120706731677], [0.08039194259279496, -0.6813376281194006, 0.48959867340372204], [-0.7639463463963518, -1.278102141668965, -0.6033862202586933], [-0.22081375441663936, 0.45358907778315494, -1.236238384910661], [-0.26210250245874767, -0.5630792367214615, 1.1711227673963986], [0.43121230570689645, 0.36653249796622106, 0.485275266993112], [-3.156290491281203, -0.6900538235911419, 0.35321102906612684], [-0.18172573732075425, -0.37873170249413285, 0.5362194781383941], [3.1867841661853245, 1.0428038916728677, -1.0824430671988317], [-2.5752845122312937, 2.197105702733503, -2.2922640079234986], [0.2094484426196807, 0.2978644887452668, 1.2863673499123176], [2.389495119797819, -1.6797106049646755, 0.921019994345314], [0.784999644413916, -1.9635463554160963, -2.889323397737779], [-1.0203369221509315, 0.015810311302607225, 0.3966081424009519], [0.36653726802344444, 1.9840445922294903, 2.465755325552069], [-1.2018549451616876, 0.5449790377667113, -0.6685235198512436], [0.27665421248089805, -0.49177555406382856, -0.06371061884120566], [0.816521049828885, 0.061751859888675535, 0.13244801071268125], [-0.6432292073205634, 1.0144350604409613, 0.5617436206989261], [-0.17701335442565908, 0.5521818241739561, 0.3585756088761225], [0.8253803470173265, -1.9539585403971809, -1.4795416582106562], [-1.4044522846839533, -2.94520244990139, -1.3925705057821764], [1.593832229281907, 2.1186469342408585, 1.0960507395323262], [-0.4492483257099146, 0.6026316839342738, 0.26149150149259426], [2.482216359388253, 2.9083906173841703, -1.375159796916982], [-2.552201771685981, -1.2517584165491498, 1.8359993616796153], [0.20511246060366375, -1.3175331692433647, -0.7502519457497057], [2.3944039423222025, 0.5224253399316233, -1.504536758060963], [0.3557777534938501, -0.19162317241762108, 1.079385894160236], [-2.4146853583527172, -0.22239654613165705, 0.7311370255310807], [-1.1712615326974412, -2.35770485661208, -0.2745193950526701], [0.1857915606413038, 0.8031171890312967, 1.0508739612116291], [0.4639487747891201, 0.8476435050033564, -0.06235722351447409], [0.1438419428529799, 1.3314270450102599, -0.5015975355282535], [0.6011659754420109, 0.07842147531798936, -0.058321755103527585], [-0.7440812262689652, -1.6305529970703174, 0.3241193173441015], [1.1543451752172111, 0.14750274495111124, -1.7240374458164862], [-0.08191359084704074, 0.2670516536487469, 0.34364272791767053], [-1.1061025510266032, -0.2401112377344483, 1.8973943345596715], [1.0702880941106272, -1.1715347268838692, 3.7897974546974655], [-0.20178165973707446, -0.010593169624969428, -0.5792237122146422], [-0.5193074570738214, 1.5533864804436326, -3.017954495388656], [2.2443249328289214, -0.3103425247999611, -0.19874963790929256], [-0.2189196080574072, -0.5123345006964284, 0.49823247697796924], [-2.225426833393176, 0.8681590874793803, -0.540594921536895], [2.152726824893801, 4.2875962901096765, -0.37629030047891376], [-0.3430221868370704, -0.49949871034998344, 0.04425398906876341], [-1.98495957593324, -4.246361313621722, -0.04079357273816896], [-0.40465479529516246, -0.7405080197671171, 0.1683240447309948], [0.07051618957421601, 0.2281991039230685, -0.24676329935318023], [0.05496710395082158, 0.2448847640903154, 0.2808401545151627], [1.6619486464312168, -1.1790020346462267, -0.2732271431867105], [-0.25656316509775146, -0.0661420471004123, -0.8114170885999101], [-0.8029827601459116, 0.7960098037685187, 0.52237763935939]] | null | [] | null | null | null | -26.115575 | null | 5.632037 | 1.964153 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 7165443520612838056083792732687315772200979392565413743290290448297366566149507542860479064850938448467171878706186611985727175501622689627622958144596288 | PO_7165443520612838056083792 | null | null | null | [
"water_90k_train_42862"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:32 | 8833066265051647920068441926388289497318324004908746390444806189909459200676660169916056651973734464135707447230867132074749846189755058167227886154957822 | CO_8833066265051647920068441 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
4.63648583,
3.55579511,
4.73989297
],
[
3.2051511799999997,
3.63917585,
4.20489492
],
[
2.9494828899999996,
3.92105626,
2.7717479199999997
],
[
1.9311854199999998,
4.288193339999999,
2.2425359599999997
],
[
5.39376127,
2.78767299,
4.2014890199999995
],
[
4.93548537,
3.82554788,
5.70021314
],
[
2.85419228,
2.5651079799999996,
4.32874048
],
[
2.547331,
4.2503135599999995,
4.90301059
],
[
3.61578204,
3.39627812,
1.9782407799999997
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9324591624504822699506970697493304184920209723915816315843361780300849388884612251562599741803734251052540172635583105263364185838777742269657304072305102 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.3642250059406509, -1.9097288434525754, -1.8432313628658066], [-0.9867420612423187, 0.5854585357572597, 2.389324828318597], [1.0195440643236575, -2.3814306390533417, -2.692238704443887], [-1.417357583384134, 1.4032772839714218, 0.6460735012605603], [1.4506582485838702, -0.5945268771140173, -1.2404739804055904], [0.045651442770580676, 1.8039767420215291, 2.3529040756105446], [0.21599261151373456, 0.832433307157581, -0.15154482368715258], [0.46861271167683666, -0.4194688397217162, -0.8284660185781226], [0.5678655716984281, 0.6800093304338534, 1.3676524847908607]] | null | [] | null | null | null | -7,263.380964 | null | 3.736152 | 2.219419 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 8359894803870537432756227710841738608838480540284372079776910455543938636823675476411210678557098695007942948716494524876150496026610910278830329228219797 | PO_8359894803870537432756227 | null | null | null | [
"malonaldehyde_10k_test_1707"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 3141294007924744751552727432051825106881108892758318589290490713521526040538408738343392567669679573688124395920415688895866130537708882991934135704550435 | CO_3141294007924744751552727 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.619167490000001,
4.19781019,
4.366179450000001
],
[
5.12206743,
4.1944320600000005,
4.360824910000001
],
[
4.405688080000001,
3.0324712500000004,
4.631168230000001
],
[
2.9750474900000006,
3.0356347700000006,
4.425367970000001
],
[
2.4201664200000006,
4.253467400000001,
4.10355454
],
[
3.112204330000001,
5.41626499,
3.714542270000001
],
[
4.51722435,
5.331267100000001,
3.8272303500000007
],
[
6.901498660000001,
3.1987308600000004,
4.073781040000001
],
[
6.90402742,
4.872800680000001,
3.5923279500000005
],
[
7.235442750000001,
4.430121230000001,
5.35371849
],
[
4.989164680000001,
2.2301056100000007,
5.199862530000001
],
[
2.2987111200000006,
2.1192983800000005,
4.53362024
],
[
1.3469242500000007,
4.27556398,
4.12838946
],
[
2.491276610000001,
6.19675067,
3.3020141400000007
],
[
4.920954600000001,
6.312690120000001,
3.838899320000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1140074075650916004627879256369227898854836715734926824347261793186287661523748858709713604939164789468379212179360946579167979380409973605019765033303457 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.9229003990202344, -0.27944154503659047, 2.225601534049291], [0.5430064982264623, 0.3547920570310585, -0.12922730901242457], [-0.8207740924221569, -0.8945454395254129, 0.8400833891305923], [1.5074343367128749, -1.1393167385711784, 0.9123591551989852], [-1.0626933442373, 0.2879245194281384, -0.880496095320933], [0.3904661986018454, -2.3620880546290897, 0.673045462347255], [-2.643753686295598, 0.7553742423627345, 0.5560962799954511], [0.6214717370657795, -0.5534859076098093, -0.20436466363955735], [0.7870625672281417, 0.683675842576009, -0.5925641690082918], [-1.4631809554270743, -0.21330711366074287, -1.5862504459470144], [-0.985845322050366, 0.5350294962761764, -1.1634560333983892], [1.096655517050948, 1.2008523512871736, 0.19708394806898433], [-0.7986786665360731, 0.13949969920635105, -0.3497150429382372], [0.3272609072292251, 0.7789473350085349, 0.10466999170418113], [1.578667905833054, 0.7060892558566423, -0.6028660012298878]] | null | [] | null | null | null | -7,381.481007 | null | 2.805221 | 1.627212 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 8828955873706235075025989461825037758582354741924793499344856189641050259136091346439423411242370423591394710006898323034091701229365687307317288666665422 | PO_8828955873706235075025989 | null | null | null | [
"toluene_10k_test_25"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 11505286992096967732180514648063362454215487807153743850794882401805340391328868018808412086649500513112076674142040280308254081429676613514853050084503553 | CO_1150528699209696773218051 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.44497244,
2.89036829,
3.51554227
],
[
1.94996922,
3.5588269400000003,
3.37191292
],
[
4.63947497,
3.62704101,
3.29854
],
[
3.4876624400000003,
2.50783984,
4.53453133
],
[
3.38939944,
1.9662349300000002,
2.77327077
],
[
1.40652796,
3.37557567,
4.37954398
],
[
1.9851794500000002,
4.68245275,
3.2535849800000003
],
[
1.5522399,
3.22230023,
2.3968333
],
[
4.56936987,
4.14362228,
2.5538347000000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12924165482718027994403695920866741313214344634976960186261947141333933587176284508507684492263496350685303457340513157205238033427486665941191943542131705 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.7529470773425753, -1.231470921644438, -1.5297187229732894], [1.706537419472761, 0.9116312794897945, 0.8317558683282077], [-0.10751620739471617, -1.8685062254450462, 3.39206499382928], [0.33551052662949493, -0.16891975473016219, 0.16002682028852774], [0.30298376641550145, 1.3435200956223015, 1.3182902816155055], [0.2838469074916784, -0.08001561012804567, -1.9644655180368873], [0.2499721572150151, -0.7292406240665864, 0.31729066094563346], [-0.6049155405862487, -0.3025687694748427, 0.761670384995655], [-0.4145719437918139, 2.121784358288538, -3.284845784245108]] | null | [] | null | null | null | -4,214.64379 | null | 3.932436 | 2.077609 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 9059381017184536778556916224713929731518990426981892889717444978058182070902777778980110716458863664241007797857880473380605387732043848108116619417371204 | PO_9059381017184536778556916 | null | null | null | [
"ethanol_10k_train_5044"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 10026129236983042849955884225668544664658941101925230363559567909217929497039454305005422328892616567672800144596529061173251202111851069409124530238813236 | CO_1002612923698304284995588 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
-1.41088,
8.02483,
0.51083
],
[
3.06335,
3.77819,
-0.60494
],
[
10.58786,
4.49938,
5.74211
],
[
0.50201,
10.26845,
-0.9199
],
[
2.83321,
0.6586,
-0.76553
],
[
-2.50272,
11.07863,
1.08446
],
[
6.72735,
7.56123,
-3.29556
],
[
2.56099,
7.84408,
-1.52251
],
[
5.18686,
11.02009,
-0.84062
],
[
9.4188,
3.93491,
-2.2898
],
[
6.49198,
2.08251,
1.0761
],
[
-0.67581,
7.08051,
3.37123
],
[
6.06511,
7.31528,
1.97388
],
[
3.42274,
3.55191,
3.70164
],
[
9.67474,
3.50598,
2.39061
],
[
1.5704,
9.79656,
6.27443
],
[
8.10478,
9.1041,
5.00449
],
[
4.71382,
4.01991,
6.81418
],
[
7.69783,
0.52745,
6.89696
],
[
7.32147,
11.19427,
1.70162
],
[
3.82013,
0.256,
6.20666
],
[
0.39233,
2.12235,
1.33779
],
[
6.36608,
10.69105,
-4.82285
],
[
-0.13876,
7.74333,
8.29301
],
[
4.44935,
7.16517,
6.43284
],
[
2.24806,
2.06527,
8.29188
],
[
7.05759,
3.85745,
8.35208
],
[
-1.97406,
9.46535,
-2.62504
],
[
3.73021,
9.47722,
-3.81965
],
[
1.19884,
5.49957,
1.01503
],
[
7.13054,
5.26105,
-0.33589
],
[
2.20034,
8.7313,
1.88664
],
[
8.1969,
8.91427,
0.08735
],
[
0.35712,
2.29555,
5.70806
],
[
6.13432,
2.42326,
4.253
],
[
0.99686,
5.88021,
6.31189
],
[
6.95414,
5.97445,
4.95822
],
[
5.11889,
2.02608,
9.86582
],
[
10.96253,
1.83248,
8.44305
],
[
1.70846,
9.54724,
-3.76024
],
[
8.02408,
9.03439,
-5.17371
],
[
-0.83088,
7.8514,
-1.79854
],
[
4.5479,
7.7763,
-3.03161
],
[
4.64586,
1.91787,
-0.61001
],
[
10.47279,
1.59482,
-1.93397
],
[
1.58628,
5.74357,
-0.90493
],
[
7.57398,
5.43989,
-2.44314
],
[
1.95373,
0.16173,
2.13546
],
[
4.61948,
11.07725,
-3.14394
],
[
-0.76747,
5.66784,
1.3197
],
[
5.15519,
5.485,
0.17621
],
[
2.03612,
3.64815,
1.74453
],
[
8.1178,
3.54848,
0.03335
],
[
2.5947,
9.63031,
0.10667
],
[
8.27992,
8.93601,
-1.90805
],
[
4.62262,
1.525,
3.11821
],
[
11.16396,
1.179,
1.8467
],
[
2.43227,
6.68286,
2.25512
],
[
8.36671,
6.84185,
0.75355
],
[
0.18375,
9.01005,
2.26776
],
[
6.32978,
9.36494,
0.66314
],
[
2.27681,
1.88765,
5.30155
],
[
8.10435,
1.94035,
3.715
],
[
-0.12848,
4.35633,
5.1289
],
[
5.7421,
4.43546,
3.70427
],
[
-2.60386,
9.85862,
4.05717
],
[
3.32177,
9.34707,
3.41808
],
[
0.03421,
2.20315,
7.84676
],
[
5.93979,
2.02287,
6.21386
],
[
0.24732,
7.64431,
5.63609
],
[
6.19003,
7.76538,
4.29407
],
[
2.97622,
5.39247,
5.68912
],
[
8.87039,
5.59066,
4.19371
],
[
3.89885,
0.51917,
8.97046
],
[
10.49461,
0.12676,
7.56141
],
[
0.78322,
5.395,
8.19902
],
[
6.50319,
5.5713,
6.91474
],
[
-1.33351,
9.72261,
7.89567
],
[
4.00159,
9.39747,
6.61081
],
[
4.08248,
3.76993,
9.07501
],
[
9.88425,
3.46158,
7.78934
],
[
0.89999,
2.09369,
11.0443
],
[
7.10355,
1.80184,
9.53151
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 633042133926259470059720479250111710573032640661633146773650142059856281870971110090869928896870080439830943628589148985824800656391548793965530203872950 | 1 | VASP | DFT-PBE | null | [[-0.019799, -0.270429, 0.024295], [0.100985, 0.120147, -0.164644], [-0.028792, -0.20604, -0.101256], [0.048763, -0.240172, -0.263601], [-0.528981, -0.03453, -0.079024], [0.134064, -0.682297, -0.53413], [0.821458, -0.151869, -0.068511], [0.114324, -0.027026, -0.221912], [-0.031118, -0.482077, 0.073063], [0.198181, -0.240655, 0.201629], [-0.053737, -0.264291, -0.085056], [-0.033573, -0.1659, 0.165621], [-0.091959, -0.193542, -0.487038], [-0.485597, 0.329453, 0.144918], [-0.779982, 0.004353, -0.02474], [0.302825, -0.125744, -0.142893], [0.016513, 0.286537, -0.664526], [-0.515785, -0.049461, 0.024602], [0.273909, -0.0485, 0.3267], [0.503657, 0.370089, -0.28877], [0.42576, 0.071736, 0.4954], [1.331394, -0.081859, 0.074334], [-0.369023, -0.269476, -0.147322], [0.395577, -0.221685, 0.035584], [0.067941, -0.172519, 0.123216], [0.434992, 0.374305, 0.352486], [0.212344, -0.513066, 0.254149], [-0.012291, -0.04058, 2.098229], [-0.594543, -1.823373, -1.27172], [0.588437, -1.150107, 0.300444], [-0.60994, 0.467547, -1.35325], [-0.456906, 0.705271, 0.113697], [-0.892928, -1.172161, -0.03208], [-0.438177, 1.010446, 2.676418], [0.927384, -0.750993, -0.948858], [1.282793, -0.786525, -0.766569], [1.134145, -0.794739, -1.072476], [-0.804307, 0.535496, -1.462976], [0.289547, 0.806008, 0.97717], [-0.555524, -0.067866, 1.366768], [0.731041, -0.199611, -0.10858], [-0.671549, 1.208025, -0.20932], [-1.024971, -0.209515, 0.522928], [0.439899, 0.343, 0.91408], [-1.190824, 0.498619, -0.938244], [0.301294, -0.103771, -0.683666], [-0.35533, 0.746359, 1.110694], [-0.058803, -1.178422, -0.584732], [0.749396, 1.895234, 0.813174], [-0.654886, 0.1447, 0.654078], [1.536752, 0.303427, 0.057658], [-0.259958, 1.287918, -0.469229], [0.357205, -0.004301, 0.879726], [0.408868, -0.418419, 0.007844], [0.982225, 0.279696, -0.475813], [1.079315, 0.766023, 0.039999], [-0.935556, 0.342432, -0.427949], [0.378506, -0.308065, 0.20356], [0.125899, -0.500886, -0.002448], [-0.481003, 0.648339, -0.375854], [-1.447715, 0.295939, 0.049389], [0.484173, 0.149542, -0.085103], [-0.700705, 0.409579, 0.166902], [0.081321, -0.100081, -0.473907], [0.052904, 0.320449, 0.275746], [1.082994, 0.298058, 0.093957], [0.120124, 0.143601, -0.126473], [-0.528545, 0.054743, -1.808137], [-0.4419, -0.002453, 0.35809], [0.059419, -0.790739, 0.086255], [0.045791, -1.097039, 0.542517], [-0.864011, 0.531873, -0.087612], [-0.820164, 0.432423, 0.90216], [0.463082, -0.33055, 0.148702], [-1.203071, -1.350074, -0.137185], [-0.071471, 0.670504, 0.797778], [0.121501, 1.088862, -0.630139], [-1.220095, -0.387233, -0.269508], [0.744605, 0.563029, -0.75731], [0.754714, -0.787193, 0.444976], [-0.178862, -0.070461, 0.019558], [0.379217, 0.446733, 0.096779], [-0.676107, -0.098433, -0.181177]] | null | [] | null | null | null | -356.940188 | null | 2.894169 | 0.968202 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 9109421491942175501254722931443604235581384889801400754459189052417392782552702972490868561781566779561886295645610772972308456523825043707338415878606974 | PO_9109421491942175501254722 | null | null | []
| [
"lips_20k_train_261",
"lips_194"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:52 | 5998208522994978798729128257420717959395463850429268699028643047640479448602584146817986270654802753666968199309480178125648190682208438613762110088544646 | CO_5998208522994978798729128 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H6O3 | C7H6O3 | A7B6C3 | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4375,
0.375,
0.1875
]
| 3 | 16 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.6793615200000005,
4.72753024,
5.07079971
],
[
5.147589920000001,
4.7590563,
5.12300576
],
[
4.37053285,
5.97441072,
4.95876035
],
[
4.9012672,
7.24762836,
4.73813626
],
[
2.9844989,
5.82183349,
4.83476922
],
[
2.2843231700000004,
4.558848080000001,
4.92437383
],
[
3.1080105000000002,
3.39731108,
5.07027305
],
[
4.48282255,
3.51861536,
5.15700978
],
[
7.3757269700000005,
5.61380838,
5.485795250000001
],
[
7.106806580000001,
3.62928904,
4.355684930000001
],
[
5.87356906,
7.154362900000001,
4.85919377
],
[
2.48040458,
6.71615694,
4.4902296900000005
],
[
1.1868785500000003,
4.595804670000001,
4.82270428
],
[
2.6319894400000003,
2.40837035,
5.21383166
],
[
4.99130169,
2.5945929100000003,
5.2803207
],
[
8.08921876,
3.6154728900000004,
4.38101015
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4205407936973210297724975001335661153104104453327866375017743349168623199967807695017508796938012578192178239867833530882121077271894739893048566463613908 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.560676675743877, -0.5800371188635705, -1.0084920515961537], [0.6745969934454263, 0.1689509892530785, -0.370152127164441], [0.7433999518705157, -0.8550141643156377, -0.3232606449980621], [-0.011599455265862984, -1.4491314352958584, 0.42821413943150316], [-0.7374793037178687, -0.9646038138162705, -0.23938467930766794], [2.1099104145501477, 1.1731113350660323, -0.16759453335917943], [-2.0054433049104823, 0.5774093047975282, 0.43811564797837166], [-0.7049965129719961, 0.8185382361788138, 0.005248065022062284], [1.2422529488659744, 0.972971221035916, 0.4197900643744567], [0.2894069671851384, 0.19910574845078485, 0.5761114353993347], [-0.12958112020974125, 0.1321664091721919, 0.07980687393738092], [-0.47503547954383457, 0.26223157639268946, 0.2697609481655417], [0.4652593211621686, -0.39901849473326917, 0.048744385891569625], [0.2577744369928561, 0.40934123625815966, -0.2436188015963657], [0.9826156392768554, -0.6224155079634183, 0.05867926147257177], [-0.14040482098542462, 0.15639447838283047, 0.02803201634907985]] | null | [] | null | null | null | -13,488.010844 | null | 2.812573 | 1.175513 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 9890134880490113748906425750986993720270972914766948215620406698393456024083695572571427941672667415724114782878294261609659215395671960273945769337052424 | PO_9890134880490113748906425 | null | null | null | [
"salicylic_acid_10k_test_9040"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 13136263301920169779203861619257592397054501944675046754583554408717032924973573853632110477003492010022328531891255331940736990204956593216480360089132126 | CO_1313626330192016977920386 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
10.72803,
4.07171,
5.45923
],
[
4.86181,
8.17885,
-1.12484
],
[
7.29872,
7.99122,
-3.09663
],
[
1.91696,
7.42572,
-1.96954
],
[
3.56004,
0.09003,
11.37402
],
[
0.57953,
10.04746,
-1.01888
],
[
8.46269,
11.00502,
-2.67284
],
[
-1.26501,
7.39295,
7.82173
],
[
3.48623,
11.16812,
-1.18097
],
[
9.41014,
4.11138,
-1.63898
],
[
7.90585,
1.72969,
-0.55359
],
[
-1.83395,
7.37804,
0.35834
],
[
4.96761,
7.54878,
2.4449
],
[
3.69853,
3.85421,
4.20846
],
[
1.03186,
2.00778,
0.92854
],
[
5.12807,
7.30388,
6.7234
],
[
8.45733,
10.78026,
3.98501
],
[
4.53887,
3.98182,
7.23042
],
[
8.68114,
4.10154,
2.85702
],
[
2.36482,
0.15636,
7.07278
],
[
1.6092,
9.52857,
5.19891
],
[
3.77398,
3.97158,
-0.52505
],
[
5.77833,
10.84839,
6.5347
],
[
1.55341,
3.3845,
9.40661
],
[
9.61497,
0.80379,
5.52938
],
[
-0.66014,
7.29479,
3.40263
],
[
7.4311,
2.82382,
7.33698
],
[
-2.25686,
9.47271,
-2.38973
],
[
3.49212,
9.16807,
-3.98775
],
[
1.43343,
5.26079,
1.36922
],
[
7.29296,
5.63746,
-0.18373
],
[
2.06445,
8.90437,
1.71984
],
[
8.07765,
9.05801,
0.64647
],
[
0.19511,
2.23856,
5.73834
],
[
6.15801,
2.41114,
4.16104
],
[
1.2151,
5.76591,
6.35393
],
[
6.88077,
5.907,
4.89263
],
[
4.91148,
1.88304,
9.84648
],
[
10.68279,
1.95912,
8.77515
],
[
1.49346,
9.21042,
-3.48128
],
[
7.81425,
9.35429,
-4.83359
],
[
-1.38076,
7.84702,
-1.6323
],
[
4.06199,
7.30797,
-3.21935
],
[
4.91503,
1.83745,
-0.5704
],
[
10.54415,
1.90072,
-1.65363
],
[
1.72878,
5.53469,
-0.57899
],
[
7.71446,
5.85962,
-2.10044
],
[
2.06407,
0.05785,
1.94341
],
[
4.83679,
10.61227,
-3.12523
],
[
-0.51751,
5.42751,
1.85307
],
[
5.36611,
5.91202,
0.21411
],
[
2.47048,
3.66914,
2.05678
],
[
8.2377,
4.02092,
0.66985
],
[
2.513,
9.02664,
-0.31518
],
[
9.00068,
9.16804,
-1.08449
],
[
5.12302,
1.59548,
2.55998
],
[
10.70234,
1.55944,
1.77771
],
[
2.44382,
6.80761,
2.44928
],
[
8.27167,
6.89162,
1.10141
],
[
0.09273,
9.2534,
1.79918
],
[
6.12696,
9.65406,
0.84015
],
[
2.04947,
1.54995,
5.23613
],
[
8.13473,
1.97946,
3.96318
],
[
0.03855,
4.3183,
5.19287
],
[
5.94558,
4.49421,
3.61454
],
[
-2.68097,
9.84707,
4.707
],
[
3.57315,
9.65056,
2.63461
],
[
-0.22824,
1.86316,
7.67258
],
[
5.50895,
2.081,
6.05026
],
[
0.26816,
7.4305,
5.72685
],
[
6.15147,
7.70623,
4.33849
],
[
3.22692,
5.51759,
5.91461
],
[
9.0138,
5.8374,
4.43835
],
[
3.87029,
0.34353,
9.101
],
[
9.79565,
0.20794,
7.83586
],
[
0.81082,
5.46472,
8.20476
],
[
6.71087,
5.43041,
6.81354
],
[
-1.84219,
9.57298,
7.99354
],
[
3.96897,
9.33813,
6.37599
],
[
3.87841,
3.60989,
9.39002
],
[
9.82192,
3.66093,
7.98754
],
[
0.68398,
2.00256,
11.10431
],
[
6.98153,
2.10521,
9.54643
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1346053305674964600096722955468654242706319213292536472213183784034275945055487985835127475331155556108842302184591717593011605068312522804039486666781318 | 1 | VASP | DFT-PBE | null | [[-0.214356, 0.036853, 0.122104], [-0.097065, 0.03132, 0.508125], [-0.070081, -0.08694, 0.345116], [-0.156011, -0.14807, -0.120706], [-0.242614, -0.557846, 0.768452], [-0.469165, 0.199589, -0.082006], [0.411404, -0.161162, -0.311477], [0.217893, -0.369063, 0.038754], [0.106292, 0.19695, 0.159722], [0.244591, 0.011317, -0.204352], [-0.385107, 0.057144, -5.71E-4], [-0.1459, -0.527606, 1.713619], [-0.237831, -0.079424, -0.88269], [-0.750169, -0.191068, 0.064027], [0.049428, -0.032603, 0.474622], [-0.270359, -0.154176, -0.033361], [0.438878, -0.189835, -0.061934], [0.036797, 0.261819, -0.283292], [0.190204, -0.001365, 0.42546], [0.012648, -0.110637, -0.024076], [0.607521, -0.282272, 0.112943], [0.02889, 0.266264, 0.112104], [0.256979, -0.003648, 0.205448], [-0.298271, -0.033858, -0.328493], [0.142593, -0.130008, -0.277167], [0.020068, 0.05679, 0.007671], [0.32675, 0.182766, 0.054531], [-0.123103, 0.171609, -1.272613], [0.407726, 0.036311, -0.082467], [0.197756, 0.68129, -0.008671], [-0.307133, -0.113478, 0.688804], [-0.390599, -1.814995, -1.559824], [-1.238465, -0.803192, 0.318633], [0.143639, -0.181684, -0.629369], [0.147048, -0.795899, -0.210602], [0.846567, -1.129117, -2.181497], [2.170701, 0.536918, -0.222135], [1.62311, 1.666638, 0.761096], [0.083202, 0.434076, -1.928574], [0.310269, 0.77911, -0.676821], [-0.873187, 0.474578, -0.110024], [1.133641, -0.42235, -1.093337], [0.696199, 0.351191, -0.378827], [-0.291364, -0.4611, 0.873736], [-0.289587, -0.484697, 0.496093], [0.133524, -0.639575, -0.63553], [0.529965, -0.269695, -1.076465], [0.206403, 0.372966, 0.807156], [-0.736786, -0.484327, -0.212775], [-0.744025, 0.188981, 0.080661], [-1.063144, 0.059323, -0.017693], [-0.189584, -0.157167, -0.278614], [-0.174701, -0.606659, -1.422034], [0.471058, -0.133969, 0.139056], [0.082111, 0.095474, -2.330957], [0.366744, 0.545258, 1.239801], [0.175602, 0.473878, 0.016506], [-0.031037, 0.629652, 0.007278], [1.067713, 1.386625, 1.006303], [-0.200183, 0.308818, 0.679336], [0.516864, -0.524166, -0.354855], [-0.423441, 0.468965, -0.016532], [0.114916, -0.133064, -0.095443], [-0.162862, 0.224481, -0.049985], [-0.180923, 0.181107, -0.784429], [0.662435, 0.129484, 1.393094], [0.567394, 1.204507, 1.787347], [0.145799, 0.589973, 0.809137], [-0.252719, -0.160419, -0.383363], [-0.111453, 0.593738, -0.336337], [0.398661, -0.629357, 0.766966], [-0.574155, 0.377785, -0.050359], [-1.047346, -0.492205, 0.075852], [-0.276794, -0.860855, -0.761552], [0.377766, 1.024593, 0.863917], [-0.65641, -0.068118, 2.806148], [-0.319486, -0.090338, 0.789843], [-0.401632, 0.189295, 0.26267], [-0.96133, 0.022701, 0.96496], [0.164512, 0.22307, -0.26837], [-0.090954, -0.292652, -0.149418], [-0.6402, -0.603428, 0.088044], [-0.739468, -0.309677, -0.652445]] | null | [] | null | null | null | -357.811031 | null | 2.882704 | 0.912167 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:59 | 10328368749792011227272009824169983227097508431171784932205875592948193353975837294489100035975577929971113770132507385930807339605071327072597725924924605 | PO_1032836874979201122727200 | null | null | []
| [
"lips_20k_train_12915",
"lips_15451"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:39 | 10471705479419296572822116039255675225546904561940670328163368936751366268647243493051354313470947174965930978953068898801692640698036194245222391750301417 | CO_1047170547941929657282211 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
11.881670769470215,
7.465687769470215,
0.308493
],
[
11.192887769470214,
8.188217769470214,
0.439842
],
[
0.239974,
7.538567769470215,
0.918215
],
[
3.32232,
5.92396,
7.558617769470215
],
[
3.98004,
5.47921,
8.210297769470216
],
[
2.76163,
6.640907769470215,
8.002837769470215
],
[
2.95405,
0.322484,
9.579927769470215
],
[
3.01289,
11.965220769470214,
8.879437769470215
],
[
3.74525,
0.137656,
10.178817769470214
],
[
8.960567769470215,
8.434217769470216,
3.11802
],
[
8.806127769470216,
7.479477769470215,
2.86121
],
[
8.111187769470215,
8.806547769470214,
3.47275
],
[
8.447867769470214,
2.41421,
5.91316
],
[
8.403927769470215,
3.34773,
5.51831
],
[
9.352377769470214,
1.9746,
5.826117769470215
],
[
6.237757769470215,
9.509047769470214,
3.53931
],
[
6.144277769470214,
10.492827769470214,
3.85444
],
[
5.44703,
8.861077769470215,
3.72565
],
[
6.49937,
10.417127769470214,
1.02032
],
[
6.49444,
10.181667769470215,
1.99242
],
[
7.3797777694702145,
10.689907769470215,
0.554826
],
[
1.57381,
7.364757769470215,
10.860937769470215
],
[
0.835857,
7.636137769470215,
11.475893769470215
],
[
2.11775,
8.173607769470216,
10.570367769470215
],
[
8.785947769470216,
11.479277769470215,
12.283022769470215
],
[
9.376147769470215,
10.670327769470214,
0.0886766
],
[
8.922477769470214,
11.840144769470214,
11.266877769470215
],
[
8.159567769470215,
1.8418,
1.17055
],
[
8.079167769470214,
0.874969,
0.964044
],
[
7.9854677694702145,
2.41469,
0.353978
],
[
6.985347769470215,
2.89882,
8.192747769470214
],
[
6.5419377694702145,
3.84402,
8.141777769470215
],
[
7.475687769470214,
2.67841,
7.304457769470215
],
[
5.20254,
12.340702769470214,
11.391827769470215
],
[
5.86068,
0.00979649,
10.603407769470214
],
[
5.44982,
11.617015769470214,
12.086375769470214
],
[
1.64369,
8.359257769470215,
7.343497769470215
],
[
0.78713,
7.898027769470215,
7.686157769470215
],
[
1.68114,
8.322657769470215,
6.324347769470215
],
[
0.3683,
12.290735769470215,
10.494337769470215
],
[
1.29141,
12.246528769470215,
10.103587769470215
],
[
12.434558769470215,
0.759598,
10.416417769470215
],
[
11.990577769470216,
12.017957769470215,
2.26173
],
[
12.383873969470216,
0.520087,
2.25871
],
[
0.261888,
11.308027769470215,
2.34429
],
[
9.620207769470214,
0.30469,
3.79611
],
[
10.368187769470214,
12.311138769470215,
3.24245
],
[
8.707707769470215,
0.342355,
3.36016
],
[
0.957631,
4.61626,
9.918737769470216
],
[
1.19773,
5.6293,
10.123297769470215
],
[
0.585181,
4.38162,
8.973077769470216
],
[
11.246637769470215,
2.00291,
10.732757769470215
],
[
11.151687769470215,
2.58429,
9.888017769470215
],
[
11.447626769470215,
2.63243,
11.525977769470215
],
[
11.187037769470216,
11.050287769470215,
8.056287769470215
],
[
12.188100769470214,
11.353497769470215,
8.093687769470215
],
[
10.861357769470215,
11.050377769470215,
7.093307769470215
],
[
2.09698,
1.90189,
4.2871
],
[
1.33064,
2.1489,
3.66277
],
[
2.1983,
0.862231,
4.27843
],
[
11.839884769470215,
9.729507769470215,
10.401617769470215
],
[
12.121808769470215,
10.569297769470214,
10.913417769470215
],
[
11.597227769470216,
10.013907769470215,
9.443417769470216
],
[
7.0625377694702145,
3.11689,
11.672578769470215
],
[
6.103327769470215,
3.12035,
12.065404769470215
],
[
6.977157769470215,
3.07837,
10.674657769470215
],
[
0.127668,
2.28612,
2.3427
],
[
0.630059,
3.10427,
2.03377
],
[
11.604784769470214,
2.51084,
2.44774
],
[
7.064217769470215,
6.540697769470214,
5.50229
],
[
6.24774,
6.651897769470215,
4.90203
],
[
7.573847769470214,
7.4013377694702145,
5.75394
],
[
2.28218,
11.700318769470215,
12.394946469470215
],
[
3.01184,
12.384405169470215,
0.110339
],
[
1.64713,
12.112255769470215,
11.744670769470215
],
[
7.173007769470215,
8.641827769470215,
9.423327769470214
],
[
6.703297769470215,
8.900207769470214,
10.296877769470214
],
[
8.155157769470215,
8.472747769470214,
9.610417769470214
],
[
6.480757769470215,
1.9119,
3.45117
],
[
6.689827769470215,
2.17881,
2.48582
],
[
6.78423,
2.58363,
4.13818
],
[
9.043217769470214,
5.37508,
11.941367769470215
],
[
8.382617769470215,
4.68468,
11.562350769470214
],
[
10.022247769470216,
5.12919,
11.915672769470214
],
[
11.800322769470215,
4.80807,
12.202765769470215
],
[
12.338195769470214,
4.81422,
11.307437769470216
],
[
11.863213769470216,
5.75386,
0.183668
],
[
4.25473,
1.08473,
1.57128
],
[
4.56037,
1.54222,
0.687596
],
[
4.91581,
1.34843,
2.3175
],
[
10.413107769470216,
6.6011777694702145,
6.329417769470215
],
[
10.985297769470215,
6.654947769470215,
7.149097769470215
],
[
10.821477769470215,
5.9397,
5.6291
],
[
4.78577,
7.119367769470215,
2.93098
],
[
4.75573,
6.916907769470215,
1.9593
],
[
4.24602,
6.524277769470215,
3.46646
],
[
9.644447769470215,
7.882137769470215,
10.168217769470214
],
[
9.381317769470215,
7.187357769470215,
10.799667769470215
],
[
10.418317769470214,
8.439007769470216,
10.510777769470215
],
[
1.97947,
10.051487769470215,
1.95615
],
[
1.75795,
9.081587769470215,
1.71063
],
[
2.00488,
10.674477769470215,
1.19146
],
[
3.09627,
2.17927,
6.821737769470215
],
[
3.92813,
2.70588,
7.009217769470215
],
[
2.87611,
2.10873,
5.84575
],
[
9.143297769470214,
5.95632,
2.23159
],
[
8.884217769470215,
5.78294,
1.22442
],
[
10.130797769470215,
6.1938,
2.33325
],
[
6.2123,
5.74233,
7.888227769470215
],
[
6.424407769470215,
6.579777769470215,
8.405797769470215
],
[
6.55245,
5.79776,
6.920217769470215
],
[
11.577921769470215,
8.886287769470215,
5.29849
],
[
11.193437769470215,
7.974907769470215,
5.63365
],
[
10.962627769470215,
9.689547769470215,
5.45258
],
[
3.20446,
10.513817769470215,
7.836207769470215
],
[
4.21924,
10.418047769470215,
7.958777769470215
],
[
2.92065,
9.606877769470215,
7.402287769470215
],
[
1.80777,
8.680397769470215,
4.56027
],
[
0.826338,
8.795237769470216,
4.72757
],
[
2.40386,
9.510427769470216,
4.46667
],
[
11.639498769470215,
1.2636,
5.85081
],
[
11.351017769470214,
0.558436,
5.18068
],
[
12.388320269470215,
0.936228,
6.438647769470215
],
[
1.57579,
7.258497769470215,
1.90001
],
[
2.34335,
6.7295577694702144,
1.45953
],
[
1.87152,
7.657217769470215,
2.79359
],
[
11.910063769470215,
7.148067769470215,
8.464617769470214
],
[
10.961027769470215,
7.514667769470215,
8.645277769470216
],
[
12.389667069470216,
6.960667769470215,
9.366437769470215
],
[
3.25615,
9.489977769470215,
10.502947769470214
],
[
3.15897,
9.840827769470215,
9.544907769470214
],
[
3.11439,
10.267857769470215,
11.152227769470215
],
[
5.82754,
10.675037769470215,
8.196167769470215
],
[
6.469897769470215,
9.935967769470215,
8.475517769470216
],
[
6.244937769470215,
11.530169769470215,
8.621597769470215
],
[
9.772987769470214,
10.933547769470215,
5.72674
],
[
9.089837769470215,
10.205727769470215,
5.74969
],
[
9.325637769470216,
11.676495769470215,
5.21988
],
[
0.0284205,
3.47498,
7.386787769470215
],
[
11.797365769470215,
3.15449,
6.682307769470214
],
[
0.972524,
3.18382,
7.147237769470215
],
[
11.423637769470215,
5.07565,
4.44515
],
[
12.231820769470215,
5.44768,
3.97611
],
[
11.165367769470215,
4.19074,
3.98491
],
[
2.93415,
2.79337,
10.645757769470215
],
[
2.12889,
3.38186,
10.484167769470215
],
[
2.90119,
1.88376,
10.155737769470214
],
[
2.59659,
11.483056769470215,
4.36784
],
[
2.67169,
11.328267769470214,
3.36223
],
[
3.4668,
11.888589769470215,
4.71447
],
[
8.285417769470214,
8.672087769470215,
6.481377769470215
],
[
7.734587769470215,
8.739037769470215,
7.333057769470215
],
[
9.097997769470215,
8.063397769470214,
6.4443177694702145
],
[
4.46088,
3.68062,
0.323075
],
[
3.85873,
3.2689,
12.029879769470215
],
[
4.09991,
3.69537,
1.28229
],
[
10.331627769470215,
9.559237769470215,
0.989469
],
[
9.820347769470215,
9.142027769470214,
1.75046
],
[
10.931027769470216,
10.216137769470215,
1.4298
],
[
7.113497769470215,
0.397279,
9.364327769470215
],
[
8.093027769470215,
0.0389355,
9.550967769470216
],
[
7.189047769470215,
1.2969,
8.941197769470214
],
[
10.140747769470215,
2.99022,
3.26774
],
[
9.171597769470214,
3.22158,
2.95385
],
[
10.136627769470214,
2.05564,
3.55239
],
[
1.1635,
0.119395,
7.347717769470215
],
[
1.94644,
0.500902,
7.895727769470215
],
[
1.44993,
11.748653769470215,
6.772987769470215
],
[
10.310967769470215,
4.21905,
9.104327769470215
],
[
9.534597769470215,
4.71171,
8.667067769470215
],
[
11.065057769470215,
3.98015,
8.431287769470215
],
[
6.369597769470215,
11.891927769470215,
4.71168
],
[
6.139517769470215,
11.875195769470215,
5.7024
],
[
6.515887769470215,
0.384641,
4.37029
],
[
3.96292,
6.317167769470215,
0.565464
],
[
3.61226,
6.5472877694702145,
12.077798769470215
],
[
4.12319,
5.34133,
0.605537
],
[
7.8923977694702145,
4.3818,
4.39261
],
[
8.101247769470215,
4.83069,
3.50693
],
[
7.581557769470215,
5.07745,
5.08473
],
[
9.708267769470215,
0.00596359,
9.931217769470216
],
[
10.180077769470214,
12.015055769470214,
9.101337769470215
],
[
10.295017769470215,
0.751619,
10.376987769470215
],
[
3.24006,
4.11158,
2.78473
],
[
3.32065,
3.1241,
3.07715
],
[
2.97881,
4.72665,
3.53487
],
[
2.43351,
6.02271,
4.80124
],
[
2.00233,
6.953267769470215,
4.76204
],
[
2.6413,
5.76725,
5.77048
],
[
5.65019,
8.930967769470215,
11.447935769470215
],
[
5.82385,
9.463077769470214,
12.308954769470215
],
[
4.69151,
9.221457769470215,
11.103797769470216
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6498561363991268601391746892468005599675247889786256281247489562548900309379391319515649888022467267137207708364220354813876037823729854657781357852659765 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-0.005522902345653957, -1.7302471930381447, -1.455682699262636], [-0.7371472976324904, 1.345320920777155, 0.42795218841552574], [0.8237628639770482, 0.20495981877251682, 1.0988086998905489], [0.38322162726599396, -0.8671096748902453, 0.33591870434838417], [-0.5106042708490529, 0.6187804958431119, -0.7481184292461748], [-0.043157483005587034, 0.30719341974942455, 0.09291507737032816], [0.33023062793033287, -4.484981258011528, -3.267432824585048], [-0.7628318875723531, 3.2612317501947046, 2.036931517589369], [0.776582661622548, 0.7125641572696538, 1.1810791777462086], [1.7951069620286098, 1.2418670524342037, -0.29759693189919395], [0.0351737948667246, -1.9352469068347113, -0.5529363604983756], [-1.9858225226490989, 1.125672794889274, 0.8015300609006214], [-0.7762010570446807, -1.1883990473762083, 1.5686680092209544], [0.22855078723289848, 0.5166665799383535, -0.9316355398750766], [0.6815848038118828, -0.07029893514977112, -0.25166908638660357], [-0.5898652762383503, -0.3252563255295197, 0.3393900050822791], [-0.282820161904415, -1.3717253557161764, 0.21720845843892506], [1.2706001425813467, 1.5322377812816017, -0.43541515976222567], [-0.6193008657220218, 1.1328582356338885, -3.598162573957569], [0.8906043749230287, -0.5981174752347301, 1.9164442085434328], [-0.29682895268623605, -0.2228904638750557, 1.395749098459185], [0.9254041105751301, -1.3365136605766044, -1.391776941716839], [-1.4994067783380427, 0.5403737643383584, 1.1686857017968373], [0.3714374177165129, 0.3588583431769969, 0.035512382201268664], [0.2397005791716752, 1.3391848926216754, -4.856265166613762], [-0.19773274843758945, 0.8134638767902892, -0.5041560207662272], [-0.055950169380395584, -2.149765052999672, 5.59926662538399], [0.4769797038401562, 1.2836397444636982, 2.132024776544501], [0.0526388823842654, -2.16969955577758, -0.7853422212508651], [-0.3682154608829289, 0.48206198299084324, -0.922620131722962], [-0.4788400261572592, 2.054520019496525, -1.4374220529285548], [1.0857647615925399, -2.104228352179396, 0.2385037284501824], [-0.5189735530681876, 0.18654913245668353, 1.2716972557427153], [-0.044809050272934005, -0.610133683021892, -0.2028232667780258], [-0.15652162223575183, -0.2799134624891373, 1.173997810977376], [0.23899851347671258, 1.0146128534829224, -1.0462513421206459], [-0.603876235228, -0.7962179517200826, -0.12267893351927883], [0.6418111994005339, 0.5372862363901595, -0.08972477637104455], [0.0346011711791408, 0.17008202763857883, 0.18754433985009877], [0.5643194515995303, -2.7351204569541365, 0.856325009149837], [1.175754059318697, 0.20731145698362397, -0.8715675101862403], [-1.483075836971586, 2.570492772929665, -0.031467720589128084], [-0.5576630535651408, 0.23250733287887698, 0.24104269981769708], [-0.12390874099976931, -0.14948058413253473, -0.15771890659881044], [0.5698440451472907, -0.27264389528076555, 0.03947755731440575], [1.0167030058298772, 0.21755667261622894, 0.3104054028269961], [-0.7853682397448106, 0.19307153524725373, -0.1844364307483092], [-0.14387836874450358, -0.16159739676295243, -0.6456315815948643], [0.08395907811272252, 2.6126904336936025, -0.24116455309767515], [-0.7547965093588522, -3.484799995837041, -1.3149399926801304], [0.8716195471741314, 1.0490613394667596, 1.6813757885771874], [0.5513882601086185, 2.2936559973495827, 0.1197162943420183], [-0.24349494287206014, -0.6032257728793626, 0.8478950171114962], [-0.39797801610718236, -1.0346080660800363, -0.8413817207938069], [3.040677313434389, 0.6985835531896072, 0.44172464454400856], [-2.5476615444924917, -0.47805947133889437, -0.06166946799118146], [-0.5867950939527816, -0.029326615358196605, -0.3258235286975315], [0.4095918045213204, -2.873161576581968, -0.33409090514871304], [-0.15864343041700707, 0.2094159195022489, 0.037718837216159914], [-0.21393403097588434, 2.3759785121931336, 0.2407369825138375], [-0.1831181603884041, 0.40935546986798216, -0.589171449733137], [-0.11429317292064534, -0.35263038300957655, -0.1965033745986647], [0.025079096221594308, -0.28727756355884426, 0.7295629066473783], [-2.070543075351293, 0.39396943347331287, 0.8660645987167679], [1.55403694279227, 0.3445798273412742, -0.20481541613111934], [0.32326244161016315, -0.13573371285643168, -1.3491239573088551], [2.1691878587299853, -0.7567955969769979, -0.030981391573130183], [0.40720894411747866, 0.40964687700017166, -0.41745632795791254], [-2.2764968005925277, 0.45915703548749115, 0.3359204389146472], [-0.10271927953055698, -0.2535974904295306, 0.47156785709949295], [0.37656002553281537, 0.7494106811121345, -0.020455132841757255], [-0.778286872975978, -0.20066546634681262, -0.5945139138232789], [1.2638570162338056, -0.2352258318546156, 0.376646753845967], [0.6773784806240275, -0.007532050448125193, 0.6864329165170603], [-1.8555002228917647, 0.29445606603840674, -1.016299719173722], [0.06986139080992103, 0.40784466265288033, -1.2667494054774133], [-0.5237392738758709, -0.4536584604336763, 0.13359022259688852], [0.7873022811280925, -0.3500133561602254, 0.24193123138593578], [-1.0030042687675733, -1.02667242542666, -0.9253000365993482], [0.5520734137825166, 0.10184332356772527, 0.5772116153495238], [0.6281905178200665, 0.9277587842771976, 0.3532478885992163], [-1.8361511362276304, 0.7316530589943331, 0.07866691644420855], [1.047777760432115, 0.19819891312077959, 0.3717067091288488], [0.8175747988336777, -0.9474981483505142, -0.3057567652420674], [1.3859401262417326, 1.647395635484369, -1.4496507450829381], [-1.1698175062834664, -0.5250532078201186, 1.883951446021165], [-0.26544067523195486, -1.3747521738451691, -0.5955503171654413], [1.8987429598291798, 1.8042134349095336, -0.8864197338134612], [-0.8973995382584609, -1.2680850214999488, 1.7859137608345346], [-1.0001812621744868, -0.728131889480376, -0.6947067975917282], [-0.5064890123900068, -0.8004763118958288, -2.5667374369701985], [1.2250591053454127, -0.07405080197671171, 1.4637744508796853], [-0.9193287922388567, 1.0144220511939888, 1.04934754290016], [3.0418134543366757, 3.7428080546318987, 1.1819247787994374], [-0.4182234398877389, -0.7100013356160225, -2.639541519445355], [-2.707696964335583, -2.9024584007645964, 2.1717246618896713], [0.6899801045249631, 2.385960941036889, -3.0629101165108157], [-0.9978786254603106, -2.868304791045475, 2.717809485649066], [0.5337867489544902, 0.4988309023387157, 0.3627099475640619], [-0.5045636438380401, -2.474154962680807, 3.27064177217166], [0.24769866421052084, 0.7179760040103171, -0.17273504673788795], [0.2684033144092154, 1.8604480731570667, -3.0267053821856575], [-0.4364949272609637, -0.37813371077495217, 1.6333933493260342], [0.823775873224021, 0.5541462204668411, 0.06982973497562067], [-0.4732937505312109, 0.0461507372773901, -1.6093175695951347], [-0.5550872226645366, -0.658874995013122, -2.811653856894814], [0.8869791314332894, 0.44515908574481405, 2.693313073599381], [-0.5139649929836795, -0.2658877596862516, -0.06517372548407407], [0.1385636577145702, -1.289689044306026, -0.534120652960124], [0.1439885137022062, 0.7388775274798661, 0.4649634960529945], [-0.23113182183229172, 0.40708795812063214, 0.5676021182523204], [0.022267277580904507, -1.74087574781488, 0.5714008183683629], [0.30468957334873625, 2.148893433452498, -0.7157687684406076], [-0.13840884767559447, -0.42836848431865365, -0.05459634041209825], [0.4463906277915676, -2.686236043246206, -0.7407508590439418], [0.12718100025498122, 0.9603729664378773, 0.06989304664422137], [-0.5395845366886782, 2.1278704903445367, 1.082447403614489], [2.8219398348346005, -1.6866575428481232, -0.131190883813548], [-1.9762737353711017, 1.4111000098870277, 0.17141894458581158], [-1.3669032615049443, 0.20126822812321665, 0.0230282751646537], [-1.3233569754714984, 0.6569192715515522, -0.9489421747644892], [-0.0872100889312123, -0.028792325585025834, 0.02610600281346648], [1.0836182358420365, -0.5281017080273992, 0.8697332063630828], [0.898561697654693, -0.12227131044746606, -0.12587010180169397], [-0.5687989689738132, 0.5410502451809412, 0.44410967315567906], [-0.08473182738290376, -0.21552246003125689, -0.17925354675436633], [-0.33823131481857305, 0.07570601183321105, 2.112250721145924], [1.2142961216832926, -0.37205362238145545, 0.05315057943186017], [-0.8804961900252033, 0.5065323765465826, -1.773685068680151], [-0.3720323739447332, 1.4265636681219678, -0.3575535157056302], [0.032734907972586914, -0.5285440224244726, 0.2622746581603537], [-0.14099205048281652, -0.5084750907611797, 0.08437537401585046], [1.670881662685837, 1.986863262406919, 1.264559515570334], [-0.4473403028205782, -0.8319196618289614, -0.07001099715010763], [-1.2242828869427056, -1.0509216617838626, -1.1021303942842573], [0.982545059695098, 0.03555110639309087, 0.5012419494443316], [-1.0172016936304993, -1.9269079795251798, 0.5763356593866921], [0.21822491426906243, 1.5191027782547835, -0.8271149132803596], [-0.6757609975837492, 0.313243586874884, -0.0023590708275442185], [0.7272255786079411, -0.07873022811280925, 0.3502765765906406], [0.061897563454770314, -0.16276259165014492, -0.07662142917852675], [-0.014743422958372143, -1.1203216579678168, -0.5122174174736736], [0.6881935012740389, 0.5229457098105333, -0.10086416091224308], [-0.5453389602662906, 0.6523183345388569, 0.6301679233599242], [1.1304211700343272, -1.3234523766159654, 0.42932943402837404], [-0.8453191862108921, 0.43138706325789705, -0.5440987453882219], [-0.22855425636542454, 1.0941600623056202, 0.2446102689791904], [1.0002896725659265, 0.6754444392407457, -0.08793123485506832], [-0.3608461561144328, -0.3664383977464515, 0.013389593990074812], [-0.4517114098034216, -0.3610881281081259, 0.05896224369615256], [-0.5448315996343535, 1.0959726840504898, -1.263540457890802], [0.6506314688480572, -0.5791716752267512, 0.5603039307006087], [0.19298740878349663, -0.5700261746049091, 0.8991774686780696], [0.44040203776844583, -0.5588468950396608, -0.7761880477977079], [0.09771245401231195, 0.5187654051166235, 1.0647851826411547], [-0.6422795322915528, -0.19163661530615964, -0.4915717425279222], [-0.48108628946788706, -0.7043726680924802, -0.7636297880533484], [-1.2268110172710762, -1.020735872391429, 0.7491244776787341], [1.5868332544105685, 1.852690225545651, 0.3049757767821367], [2.8993838820633706, -3.520800918626293, 1.4162473352725784], [-2.984065407024646, 1.2786788849514235, -0.429813811657326], [-0.23574967086605159, 2.2201927796944734, -0.971539236756153], [-2.450998503069315, 3.7525086164579116, -2.082160332897957], [2.5494524841590733, -0.23746342233392828, 0.6698591358737791], [0.08731069377446822, -3.778318962451844, 1.3031969790793962], [0.6371365433216597, -1.5028368831231906, -0.5105522338611619], [-0.6997847403267575, -0.08896590363096755, -0.7393718788648305], [-0.15229882066839776, 1.5123379698289545, 1.0672092389937433], [1.211317004126533, -0.3893845411985506, -1.343265459755461], [0.342108070416452, -0.24301360073406844, 0.1363841752050691], [-1.3339465025073156, 0.5375377484982993, 0.9931996329657787], [-0.46246138421856925, -1.1924579324317057, 0.6973433383115385], [0.18678936988411363, 0.05079373752196394, -0.12946585766496158], [0.11986503339907338, 1.3267480525157282, -0.5185095565928262], [-1.3020434925144793, 2.681383594125371, -1.1235436148014009], [0.2881851753559763, 0.2955336653293161, 0.45867135693384187], [0.7876665400433295, -2.8070485834664614, 0.1647976715182485], [-0.5916475430736168, 0.00859360500110145, 0.1852850672924982], [0.32221519722885694, 0.44945213724582095, -0.255544974701351], [0.2882693018197335, 0.07287389876724375, -0.7655725022679454], [1.4531935966751834, 0.1770549840159719, -1.1391330290904107], [-0.7200271286163538, 0.9248317037083292, 2.0614019111451087], [-0.997540385039019, -1.4945716748798379, -1.0445081030262977], [0.7769078927968667, -2.254871095708163, -1.0927854185421664], [-0.43140354163739586, 1.4659946956963679, 0.02320342299306347], [-0.5180889242740406, 0.7186351391902697, 1.2019807012157575], [-0.20455523119166438, 0.19499300102512868, 0.264884313103087], [0.5079200295570091, -0.4615810918400799, -0.10778117752765332], [0.11670291910156405, 0.10822479284942403, -0.21467469077019946], [-3.64787090664044, 2.0524558856435156, -0.1051043081422275], [0.6014521788754112, -0.6184552646687933, -0.09918596805275856], [3.001593199112596, -1.6440956231689483, 0.6215774839422528]] | null | [] | null | null | null | -25.396123 | null | 5.998034 | 1.748464 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:22 | 11219113674159166081919874312285870316586821724451805641829539422820312158872843818582751484634591810105133664973687275992098796938753119159685379657846430 | PO_1121911367415916608191987 | null | null | null | [
"water_90k_train_24447",
"water_10k_train_8184"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 9290458847257050704762680766211214457843217777162830523110631879758009606921623679702389892825646942406236948506479683885667063191943484074320798125156678 | CO_9290458847257050704762680 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H12N2O2 | C3H6NO | A6B3CD | [
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
]
| 4 | 22 | [
[
32.92599868774414,
0,
0
],
[
0,
32.92599868774414,
0
],
[
0,
0,
32.92599868774414
]
]
| [
[
29.06814956665039,
27.69647979736328,
18.13155746459961
],
[
29.405662536621094,
27.808897018432617,
17.101234436035156
],
[
29.557323455810547,
28.825424194335938,
16.738216400146484
],
[
30.36013412475586,
27.283079147338867,
17.1257381439209
],
[
28.459251403808594,
27.061365127563477,
16.172786712646484
],
[
27.256441116333008,
26.89937973022461,
16.366390228271484
],
[
29.054462432861328,
26.50080680847168,
15.11743450164795
],
[
30.05697250366211,
26.601802825927734,
15.047396659851074
],
[
28.20196533203125,
25.92995834350586,
14.094182014465332
],
[
27.4287052154541,
26.682266235351562,
13.938461303710938
],
[
29.02222442626953,
25.724355697631836,
12.823898315429688
],
[
29.88304901123047,
25.07025909423828,
12.962645530700684
],
[
28.37310791015625,
25.25984001159668,
12.081612586975098
],
[
29.38523292541504,
26.672231674194336,
12.426578521728516
],
[
27.534244537353516,
24.60983657836914,
14.451971054077148
],
[
28.0406551361084,
23.78798484802246,
15.212639808654785
],
[
26.384714126586914,
24.39520263671875,
13.807917594909668
],
[
26.178388595581055,
25.030662536621094,
13.050456047058105
],
[
25.375051498413086,
23.399150848388672,
14.104748725891113
],
[
25.16973304748535,
23.319063186645508,
15.172242164611816
],
[
25.726707458496094,
22.441131591796875,
13.721811294555664
],
[
24.373380661010742,
23.53196144104004,
13.695945739746094
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3760421361113249896757190893902101947784936188200237996426379449249486697414717696730830439873007161301858815300321203466947978153832539609680634307715972 | 1 | GROMACS | AMBER-03 | null | [[-1.3333643674850464, 2.2975075244903564, -0.3001580238342285], [-0.6982398629188538, -3.5474677085876465, 1.7062995433807373], [-0.3987045884132385, 0.1540815681219101, 1.0888670682907104], [0.11477413773536682, 0.6299887299537659, -1.0245260000228882], [4.030905723571777, -2.576787233352661, -2.512981414794922], [-1.4622008800506592, 2.191411256790161, 4.8079071044921875], [-2.8054158687591553, 1.4845128059387207, 4.7295331954956055], [0.33160996437072754, -0.5172370076179504, -2.6484763622283936], [4.844897270202637, -0.3357101082801819, -2.6131086349487305], [-0.867328941822052, -0.6289379596710205, -2.0870590209960938], [0.18752939999103546, 0.5445793271064758, -2.7064013481140137], [-0.21081531047821045, -0.24330824613571167, 1.2999619245529175], [0.7189419865608215, 0.7501415014266968, -0.42023149132728577], [-0.6780886054039001, -0.1625547856092453, 0.39368918538093567], [-2.7657015323638916, -0.8283290266990662, -0.4114694595336914], [-0.8640406131744385, 0.5269152522087097, 0.023995138704776764], [-1.4556310176849365, 2.6674835681915283, -0.19234558939933777], [-0.9508981108665466, 0.33773115277290344, -0.09198910742998123], [-1.393043041229248, -5.715857982635498, 2.1535823345184326], [1.8065773248672485, 0.206961989402771, 0.3692082464694977], [0.1748347282409668, -0.2992587387561798, 0.501909077167511], [1.3040978908538818, 2.9618680477142334, -2.2802441120147705]] | null | [] | null | null | null | null | null | 6.264944 | 2.859767 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:59 | 12542576757335723508874976783163794300440032464687344967834254014479986306010525335471167276560325131835802775081705742006686774594102382617089116429975429 | PO_1254257675733572350887497 | null | null | null | [
"ala_40k_test_3526"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 5186384934865178372192596014683827123728822213498928822273689347546971065133839629620174143337372134169362352565701663729977246147956273629806056026614778 | CO_5186384934865178372192596 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
]
| [
"Li",
"P",
"S"
]
| [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
]
| 3 | 83 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
]
| [
[
-0.19886,
3.66336,
9.15493
],
[
3.40871,
6.62027,
-1.3954
],
[
-1.87677,
7.50721,
0.79371
],
[
-1.46138,
6.98231,
8.0822
],
[
0.42673,
1.67964,
2.15368
],
[
0.62165,
8.08228,
-1.15238
],
[
-1.20315,
10.59225,
0.57647
],
[
7.96416,
9.48106,
3.54153
],
[
7.09764,
8.57829,
-3.02745
],
[
3.58093,
3.3246,
3.97726
],
[
4.61441,
5.24459,
7.87628
],
[
9.38041,
4.12234,
-2.02208
],
[
5.23749,
7.58707,
1.97461
],
[
5.91264,
3.56544,
1.38919
],
[
9.87432,
0.90828,
5.44641
],
[
2.6394,
8.3853,
4.96542
],
[
5.0917,
7.68041,
6.25514
],
[
2.61338,
1.3796,
7.70919
],
[
9.40209,
3.30145,
2.39022
],
[
6.57477,
0.11991,
8.39458
],
[
2.72871,
0.12128,
11.5858
],
[
2.53619,
3.47626,
-0.66971
],
[
5.83522,
0.85633,
0.82394
],
[
6.04511,
10.85233,
-5.67395
],
[
7.4686,
3.10207,
7.72282
],
[
-0.40161,
7.19669,
3.91247
],
[
5.11459,
10.2221,
-0.69361
],
[
-2.56541,
9.46019,
-2.44118
],
[
3.64394,
9.5095,
-3.85258
],
[
1.1629,
5.43769,
1.45499
],
[
7.31273,
5.48796,
-0.33375
],
[
2.25,
8.93467,
1.85473
],
[
8.32153,
9.29203,
0.43893
],
[
0.43161,
2.51784,
5.57198
],
[
6.58883,
2.11153,
4.11868
],
[
1.36999,
6.00782,
6.57402
],
[
7.40671,
5.75014,
4.97327
],
[
4.61063,
1.95173,
9.88558
],
[
10.84939,
2.01093,
8.61774
],
[
1.7226,
9.82312,
-3.51024
],
[
7.51064,
9.32213,
-4.97865
],
[
-1.63693,
7.80225,
-1.5836
],
[
4.66209,
7.76241,
-3.00156
],
[
4.13167,
1.87484,
-0.61838
],
[
10.33676,
1.79756,
-1.85751
],
[
1.3872,
5.60651,
-0.54594
],
[
7.75937,
5.94626,
-2.35635
],
[
-1.56106,
11.15089,
-1.88068
],
[
4.65751,
11.09488,
-2.87743
],
[
-0.77044,
6.01267,
1.89451
],
[
5.37387,
5.78118,
0.30733
],
[
1.97758,
3.68984,
2.12387
],
[
7.97407,
3.72254,
0.37032
],
[
2.67118,
9.24076,
-0.04761
],
[
8.48062,
9.77043,
-1.50209
],
[
4.99908,
1.5173,
2.78129
],
[
11.28711,
2.33997,
1.12573
],
[
2.57249,
6.73265,
2.47049
],
[
8.39014,
7.11782,
0.75147
],
[
0.39977,
9.6482,
2.39349
],
[
6.49978,
9.685,
1.25997
],
[
2.34909,
1.6724,
5.32159
],
[
8.38398,
1.43185,
3.74772
],
[
0.31881,
4.67989,
5.41495
],
[
6.15936,
4.34967,
3.99012
],
[
-2.17486,
9.52302,
4.43574
],
[
3.73055,
9.46561,
3.08616
],
[
-0.18707,
1.52292,
7.35704
],
[
6.17202,
1.61229,
6.02361
],
[
0.41245,
7.66436,
6.02857
],
[
6.36093,
7.26053,
4.28486
],
[
3.29345,
6.16091,
5.91777
],
[
9.21916,
5.39246,
4.18712
],
[
4.20378,
0.09253,
9.07555
],
[
9.9724,
0.23875,
7.96306
],
[
1.16022,
5.63081,
8.57507
],
[
7.31097,
5.82639,
7.0088
],
[
-2.24269,
9.32507,
7.92564
],
[
3.97848,
9.68905,
6.43888
],
[
3.36098,
3.34798,
9.0479
],
[
9.78174,
3.59491,
7.9118
],
[
0.57348,
1.99403,
10.70718
],
[
6.64921,
2.10894,
9.76795
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8713748195789998427530627915116125022137928875721559833969147402365412797718900507255133315149480112337472369036195305384435347250537118724288477375252062 | 1 | VASP | DFT-PBE | null | [[-0.154949, -0.090555, -0.124817], [0.231531, 0.06976, 0.333176], [-0.999338, 0.716438, -0.440281], [0.313844, 0.290874, 0.191813], [2.85E-4, 0.13559, -0.468178], [0.550376, 0.188586, -0.175029], [-0.045391, 0.124311, 0.062357], [-0.142649, 0.13754, 0.088658], [-0.512643, -0.749989, 1.089285], [0.06713, 0.013042, 0.148754], [0.021655, 0.028984, 0.086369], [0.119746, -0.200804, -0.128132], [0.209785, 0.001609, 0.096386], [-0.621799, 0.231209, 0.163907], [-0.312454, -0.126342, 0.794081], [-0.35123, -0.237725, 0.187078], [0.565445, -0.079472, 0.389992], [-0.109319, -0.127562, 0.096426], [-0.059445, 0.170949, 0.151677], [0.004783, 0.149133, 0.01135], [-0.120872, -0.212134, -0.132087], [-0.512336, 0.085766, -0.141365], [0.559681, -0.483951, -0.653773], [-0.609284, -0.049341, -0.385917], [-0.186131, 0.091682, -0.243569], [-0.294631, 0.340068, -0.273542], [-0.305495, -0.143724, -0.072257], [0.475698, -0.65181, -1.045936], [1.048615, 0.389368, 0.294445], [0.625712, 0.454991, 0.400959], [-0.058167, 2.22645, -0.589714], [-1.285029, -0.361379, 0.364934], [-0.411501, -1.311614, -0.460729], [0.343554, -1.70699, 0.60995], [-2.137175, 0.138681, 1.324896], [0.787737, 0.191302, 1.689383], [0.808718, -0.857986, 0.978722], [1.020528, -0.714068, -1.366849], [-2.540157, -1.097313, 0.009433], [-0.757143, -0.986023, 0.27972], [0.199022, 0.056701, -0.386644], [-0.138847, 6.72E-4, -0.058913], [-0.328473, 0.653325, -1.053612], [0.119742, 0.23217, 1.920175], [0.684685, 1.173326, 1.073722], [-0.172708, 0.150872, -0.661303], [-0.276676, -0.543427, 1.265176], [0.11908, -0.114265, 0.25054], [-0.232891, -0.595114, -0.925515], [0.837823, -1.441388, 0.705283], [-0.380059, -0.377289, -0.404155], [-0.343381, 0.071205, -0.56834], [0.511516, -0.028675, -0.477449], [0.138717, -0.320805, -0.947316], [0.322347, 0.114073, -0.288923], [0.937073, 1.209074, 1.16733], [-0.491189, 0.009128, 0.999442], [-0.868751, 0.663693, -0.416834], [0.712035, -1.107532, 0.177719], [0.635002, -0.939726, -0.264646], [-0.289917, 0.081414, -0.063299], [-0.530682, 0.992032, -0.005839], [1.172886, 0.452192, -1.268398], [-0.572181, -0.737464, -0.614412], [-0.499236, -1.482419, -0.773705], [0.175509, 0.446167, 0.568557], [0.643016, 0.177451, 0.490955], [1.078147, 1.736045, -1.060575], [-0.377477, 0.513532, -0.018293], [-0.368555, 0.740575, -0.015875], [-0.713627, 1.710813, -0.951804], [0.285803, -0.961317, -0.022335], [0.285515, -0.205389, -0.080542], [-0.485698, 0.335469, 0.061957], [-0.286607, -0.103335, -0.65363], [-0.178317, 0.235589, -0.423698], [-0.500125, -0.711908, -0.379242], [0.252284, -0.05132, 0.564478], [0.406361, 0.02893, 1.262489], [0.296177, 0.435618, -0.149861], [0.333035, 0.618282, -0.373673], [2.674379, 0.318708, -0.140433], [-0.012903, 0.584942, -0.189584]] | null | [] | null | null | null | -356.474886 | null | 2.767053 | 0.970013 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:32 | 13061317061276994356932848574632947592339613690912996125590570385993151352081470788338113396305599065746754299994073934599579797843134343511791409448532939 | PO_1306131706127699435693284 | null | null | []
| [
"lips_23967",
"lips_20k_test_685"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:31 | 842969952379509143987630449912327519731868305184944148797244557309473238451111765608319879560358744736085901526207534096845207753066450569096178090167532 | CO_8429699523795091439876304 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.611652070000001,
3.9873515300000006,
4.46544493
],
[
5.190839500000001,
4.1480849300000004,
4.29386033
],
[
4.59589475,
5.0310155100000005,
3.4003848400000005
],
[
3.1990697700000004,
5.215350910000001,
3.3210959300000007
],
[
2.3847743700000006,
4.450437020000001,
4.1027432500000005
],
[
2.9136656900000006,
3.4395367600000006,
4.924819680000001
],
[
4.230547360000001,
3.2090353300000007,
4.92306454
],
[
7.14652637,
2.9010569000000004,
4.540716590000001
],
[
7.137547080000001,
4.589216240000001,
3.7260402300000006
],
[
7.000975080000001,
4.537159000000001,
5.29348094
],
[
5.269558310000001,
5.6210539200000005,
2.8747431900000007
],
[
2.7907021300000006,
5.917833400000001,
2.5567344600000004
],
[
1.3207250700000004,
4.634125750000001,
4.082163380000001
],
[
2.2590866200000006,
2.8167907400000005,
5.51121714
],
[
4.700558140000001,
2.3868879100000004,
5.407181550000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8695575031516750246606350117243396753388184931593324221606500184097149259394609065547891600891195313948527412039947656417044724273205516770831613542852981 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.9716514546821693, -1.6034234736882143, -0.3836404139678213], [-3.7855332798777157, -2.4802085080293277, 0.09723402666887859], [-0.5465609195351051, -0.37026551433568633, 1.3128433330110982], [0.8602761935749753, 0.5884472105864775, -1.2299611065816558], [-0.8182508771646264, -0.13762268085552007, 0.5517777883735546], [-1.680057297867934, 0.3567516349430086, -0.4596920653412811], [3.7558793254870197, 1.699844592300232, -0.5201861393967687], [-1.5978941624902405, 2.1990906930977054, -0.32991592269259273], [0.2642334999946288, -0.3050456388695082, -0.9601763545581022], [0.02122137525438414, 0.2479413986870017, 1.6605203543040994], [1.0546665727072966, 1.4263672555704126, -1.405336653104113], [0.22136458119359576, -0.3567358503143363, 0.6764387973099192], [-0.4465378809237922, -0.07082456199019185, 0.018952949864683058], [-0.40738512153308404, -0.3409791611518107, 0.15005688406396142], [0.13292653649843494, -0.8533373959502495, 0.8210845220461429]] | null | [] | null | null | null | -7,381.696885 | null | 4.526715 | 1.910057 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:05 | 506082888772455796216974302895432347486955913071641465667544090044515602820360680080336892186009557549704192600073864855881845925584202861497014632686547 | PO_5060828887724557962169743 | null | null | null | [
"toluene_10k_test_4718"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 7026750379715620100555843126060396549652698545210953914708053570264228853558173042451835765095135110956033159398384392465406139217801818534560799295076964 | CO_7026750379715620100555843 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4666666666666667,
0.5333333333333333
]
| 2 | 15 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.64864712,
3.8910282400000002,
4.36999973
],
[
5.2124646100000005,
4.07838609,
4.277493
],
[
4.28346921,
2.99026313,
4.49056286
],
[
2.85867222,
3.2470431800000004,
4.3024094900000005
],
[
2.34849208,
4.514368,
4.12211412
],
[
3.2193520400000004,
5.52378285,
3.9429252100000003
],
[
4.66013874,
5.33078864,
4.01457863
],
[
7.0072442299999995,
4.86204562,
4.83151925
],
[
7.1366607900000005,
2.97089334,
4.80531752
],
[
7.17317466,
3.89113322,
3.41218975
],
[
4.56311689,
1.9582641300000003,
4.78239107
],
[
2.2878195100000003,
2.50089553,
4.82964551
],
[
1.3656557,
4.70399417,
4.43083784
],
[
2.96191088,
6.61166288,
3.74606424
],
[
5.26988471,
6.1635219,
3.48622369
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5953665536878872255879296975543134695437002833472734763237231660743265025875777906155358218435317938311136766512807933787109548280390659920747864841961483 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.670035257040804, 0.8611909509330917, 0.45251951832942766], [-2.1479456878551977, -2.115978631955126, 0.2201553481429096], [-1.401160464920049, 1.4380721198807298, -1.0157423124064742], [2.860112701427505, -1.2842176919918162, 2.106973692897915], [0.2071139045416138, -0.8862279321782754, 0.5646744432892591], [3.3860209708519124, 3.1303809778053413, -0.6832095578898194], [-1.2709410574523878, 1.1793955938507017, -2.185840367893186], [0.35204510169069403, -1.1711057842551544, 0.05281524257817305], [-1.0513576394340336, 0.7611402327465266, 0.3913076666866675], [-0.24490288587085055, 0.2007372538848665, -0.7529171798799733], [0.2101686361346277, 0.6440554119725187, -0.16305520646765306], [-0.8807632289135785, -0.5888160215938592, -0.5097007370189368], [-1.8608604665535524, 0.26332076879137567, -0.24458932031612057], [-0.2566532844870466, -1.2936796039533607, 0.27422114980226237], [-0.5709118562004525, -1.138267643937553, 1.4923876201455422]] | null | [] | null | null | null | -7,381.290028 | null | 4.661673 | 2.059223 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 10643854404050292804216260574699011179335266060770711046306099783885774587513210692056120907134552632988436612685953367551743299396082629062344937993001606 | PO_1064385440405029280421626 | null | null | null | [
"toluene_10k_train_5446"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:35 | 2507056041460761883434132116888788789108485249700349233997228931234318162633343761613123253370490451347398200055291195780086223791428731246120202747633603 | CO_2507056041460761883434132 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
4.48446,
8.126597769470216,
2.56652
],
[
4.86448,
7.408627769470215,
3.26125
],
[
3.83243,
8.764457769470216,
2.96671
],
[
9.788597769470215,
12.123081769470215,
6.774987769470215
],
[
9.508817769470214,
0.650981,
7.0483677694702145
],
[
9.075927769470216,
11.682360769470215,
6.203197769470215
],
[
1.20844,
3.53839,
2.20189
],
[
0.454467,
3.98423,
1.65175
],
[
1.75521,
4.34258,
2.58407
],
[
11.828701769470214,
10.227207769470215,
7.133867769470215
],
[
0.41485,
10.328537769470215,
7.158677769470215
],
[
11.292407769470215,
11.107637769470214,
6.952897769470215
],
[
11.912991769470215,
11.336957769470215,
10.002617769470215
],
[
11.514783769470215,
10.493537769470215,
9.640407769470215
],
[
11.468699769470215,
12.075991769470216,
9.453067769470215
],
[
7.639287769470215,
5.96225,
2.85082
],
[
7.211167769470215,
5.44372,
3.62722
],
[
8.550287769470215,
6.28063,
3.12145
],
[
5.93643,
3.25563,
2.37862
],
[
6.398907769470215,
3.79386,
1.70839
],
[
5.89587,
3.8474,
3.25091
],
[
11.453740769470215,
1.91744,
10.481767769470215
],
[
10.990787769470215,
2.73121,
10.115787769470215
],
[
11.150197769470214,
1.79937,
11.441057769470214
],
[
0.310575,
0.633754,
3.87815
],
[
0.407892,
1.21646,
4.67148
],
[
0.988264,
0.932211,
3.22282
],
[
5.54543,
0.244337,
7.432647769470215
],
[
6.0203777694702145,
11.954621769470215,
6.856507769470215
],
[
4.58429,
0.382101,
7.094037769470215
],
[
3.51979,
2.04388,
10.601697769470215
],
[
4.31188,
1.39393,
10.378557769470214
],
[
3.36899,
2.08303,
11.590598769470216
],
[
7.352377769470215,
0.363196,
3.7663
],
[
6.795657769470215,
1.21175,
3.95724
],
[
8.312467769470214,
0.690349,
3.6621
],
[
4.34961,
12.371446769470214,
1.14646
],
[
3.95466,
0.892771,
1.12253
],
[
5.36415,
12.297652769470215,
0.937025
],
[
11.389217769470214,
9.915287769470215,
1.34803
],
[
11.560307769470215,
10.040757769470215,
2.35074
],
[
11.874595769470215,
9.053157769470214,
1.08196
],
[
0.826042,
7.338687769470215,
4.28677
],
[
1.17863,
8.286447769470215,
4.45739
],
[
0.174143,
6.9990277694702145,
4.99057
],
[
7.295637769470215,
9.849387769470216,
10.846017769470215
],
[
6.4926477694702145,
9.630557769470215,
11.492804769470215
],
[
7.999407769470215,
10.425437769470214,
11.304647769470215
],
[
9.629417769470216,
7.209217769470214,
0.28834
],
[
10.609277769470214,
7.560587769470215,
0.193147
],
[
8.952277769470214,
7.781167769470215,
0.825511
],
[
2.05635,
11.134957769470216,
6.628747769470215
],
[
2.41184,
12.084288769470215,
6.825667769470215
],
[
2.3804,
10.484057769470216,
7.373707769470215
],
[
10.661657769470215,
8.747077769470215,
9.812447769470214
],
[
9.819587769470214,
9.253907769470215,
9.995567769470215
],
[
10.501117769470214,
7.759237769470215,
9.672297769470216
],
[
5.81998,
9.387267769470215,
8.363457769470216
],
[
6.413077769470215,
9.416697769470215,
9.180787769470214
],
[
6.312927769470215,
9.120657769470215,
7.509547769470215
],
[
7.683857769470215,
3.4034,
9.445427769470214
],
[
8.100017769470215,
2.60976,
9.891147769470216
],
[
7.243237769470215,
3.99667,
10.187257769470214
],
[
0.245073,
11.940329769470214,
0.0316793
],
[
0.192928,
11.831152769470215,
11.468100769470215
],
[
12.021335769470214,
11.313247769470214,
0.514925
],
[
1.91062,
11.275577769470214,
1.84167
],
[
2.85312,
11.609872769470215,
1.62898
],
[
1.23921,
11.480455769470215,
1.11859
],
[
1.77329,
7.557007769470215,
8.955077769470215
],
[
2.18666,
8.487347769470215,
8.772297769470214
],
[
2.43349,
6.802337769470215,
8.798507769470215
],
[
5.5179,
0.313184,
10.217717769470216
],
[
6.446997769470215,
0.557802,
10.458747769470214
],
[
5.5031,
0.19732,
9.209507769470214
],
[
5.92539,
4.9602,
4.62991
],
[
5.9273,
4.08167,
5.1916
],
[
5.12722,
5.51673,
4.91409
],
[
2.16087,
9.592027769470215,
4.29472
],
[
2.16828,
10.155117769470214,
3.48009
],
[
2.02071,
10.195607769470215,
5.11873
],
[
7.476187769470215,
6.109017769470215,
7.934067769470214
],
[
8.207747769470215,
6.4601077694702145,
7.361457769470215
],
[
7.323467769470215,
5.13922,
7.842667769470215
],
[
5.98946,
2.70398,
6.313957769470215
],
[
5.9506,
1.8338,
6.821627769470215
],
[
5.06293,
3.12895,
6.408157769470215
],
[
8.327737769470215,
1.0954,
10.505707769470215
],
[
8.820857769470216,
0.713482,
11.325857769470215
],
[
8.565047769470215,
0.690186,
9.596447769470215
],
[
12.171383769470214,
7.9526477694702145,
12.004482769470215
],
[
11.796019769470215,
8.330437769470215,
11.108217769470215
],
[
0.265038,
7.097337769470215,
11.856916769470216
],
[
2.56406,
5.78921,
2.63281
],
[
1.95201,
6.324357769470215,
3.31002
],
[
3.28255,
6.395787769470215,
2.24341
],
[
3.25362,
9.863107769470215,
8.989347769470214
],
[
4.20655,
9.664467769470214,
8.670087769470214
],
[
3.33598,
10.182447769470215,
9.974577769470216
],
[
3.13475,
3.9279,
6.394947769470215
],
[
2.70657,
4.20955,
7.282917769470215
],
[
3.3305,
4.75094,
5.81061
],
[
5.44064,
8.779077769470215,
0.232896
],
[
5.2115,
8.638147769470216,
1.2058
],
[
4.73117,
9.382517769470216,
12.186409769470215
],
[
3.9427,
10.730727769470215,
11.438257769470216
],
[
4.57157,
11.397557769470215,
10.943077769470214
],
[
3.71091,
11.121867769470215,
12.338777769470214
],
[
9.121667769470214,
8.779777769470215,
4.15013
],
[
8.586227769470215,
8.797427769470215,
3.29625
],
[
9.959887769470214,
9.419027769470215,
4.06326
],
[
9.505687769470214,
6.924577769470215,
5.97972
],
[
10.422597769470215,
6.940397769470215,
6.468097769470215
],
[
9.340787769470214,
7.6410377694702145,
5.21908
],
[
7.014307769470215,
12.168739769470214,
0.893607
],
[
7.809307769470215,
11.760297769470215,
0.387193
],
[
7.1649677694702145,
12.290548769470215,
1.88017
],
[
4.55643,
6.34821,
8.853537769470215
],
[
5.56558,
6.348587769470215,
9.093007769470216
],
[
4.08734,
5.71486,
9.507247769470215
],
[
10.142617769470215,
1.67027,
3.61672
],
[
10.102917769470215,
2.55247,
4.12995
],
[
11.076087769470215,
1.22543,
3.67103
],
[
11.809857769470215,
4.85028,
0.728783
],
[
10.989537769470214,
4.4778,
0.316515
],
[
12.283034769470214,
5.48016,
0.0310514
],
[
10.145187769470215,
4.07809,
5.12138
],
[
9.853377769470214,
5.02501,
5.38633
],
[
10.741957769470215,
4.1554,
4.30716
],
[
9.454827769470215,
6.11181,
10.409237769470215
],
[
9.495137769470215,
6.489777769470215,
11.408247769470215
],
[
8.538167769470215,
6.36545,
10.041367769470215
],
[
1.15893,
3.89627,
9.032467769470214
],
[
1.33049,
2.91585,
9.289447769470215
],
[
0.133209,
4.09451,
8.977127769470215
],
[
9.657027769470215,
2.00712,
0.316532
],
[
9.548207769470215,
1.4562,
1.20829
],
[
9.275697769470215,
2.95591,
0.369386
],
[
10.846037769470215,
4.13555,
9.087337769470215
],
[
10.316717769470214,
4.82981,
9.627997769470214
],
[
10.250197769470216,
3.56469,
8.525787769470215
],
[
6.676977769470215,
8.555537769470215,
5.52787
],
[
7.6554677694702145,
8.662547769470216,
5.40741
],
[
6.34043,
7.637747769470215,
5.29614
],
[
7.4590977694702145,
11.064257769470215,
5.8479
],
[
6.804577769470215,
10.312207769470215,
5.72603
],
[
7.364977769470215,
11.576177769470215,
4.94981
],
[
7.760967769470215,
8.378617769470214,
1.76326
],
[
7.583967769470215,
7.469487769470215,
2.17229
],
[
6.936227769470215,
8.623107769470215,
1.16506
],
[
8.927857769470215,
2.22353,
7.449237769470215
],
[
8.873017769470215,
2.63885,
6.532027769470215
],
[
8.176067769470215,
2.63438,
7.998367769470215
],
[
12.165147769470215,
7.7145177694702145,
6.955557769470214
],
[
11.879566769470214,
8.694077769470216,
6.987407769470215
],
[
0.488003,
7.550027769470215,
7.621767769470215
],
[
9.536497769470214,
11.115327769470214,
11.991996769470214
],
[
10.384967769470215,
11.597910769470214,
11.689454769470215
],
[
9.784137769470215,
10.445207769470215,
0.281062
],
[
3.95958,
6.565417769470215,
5.52335
],
[
4.34943,
6.927527769470215,
6.40692
],
[
3.19867,
7.224687769470215,
5.2201
],
[
10.821007769470215,
5.96805,
2.97809
],
[
11.194597769470215,
5.48327,
2.21204
],
[
11.507926769470215,
6.695167769470215,
3.13285
],
[
0.320253,
2.24252,
6.071327769470215
],
[
12.230027769470215,
1.83619,
6.811157769470215
],
[
1.04309,
2.82044,
6.48234
],
[
10.923017769470215,
10.778117769470215,
3.95917
],
[
10.520727769470215,
10.774137769470215,
4.91214
],
[
11.543628769470216,
11.608300769470215,
3.90337
],
[
3.56731,
2.61832,
0.913539
],
[
2.8292,
3.22872,
1.32297
],
[
4.39766,
2.64558,
1.47773
],
[
4.04433,
6.261977769470215,
11.908001769470214
],
[
3.03092,
6.2088177694702145,
11.811741769470215
],
[
4.38003,
7.220457769470215,
12.039656769470215
],
[
7.8792377694702145,
4.28955,
0.329424
],
[
7.1116177694702145,
4.39416,
12.112455769470214
],
[
8.171317769470214,
5.16617,
0.729573
],
[
1.99496,
0.599537,
9.022447769470215
],
[
2.49032,
1.06172,
9.821577769470215
],
[
1.31126,
12.379462469470214,
9.310657769470215
],
[
5.49069,
4.29144,
10.987377769470214
],
[
4.87026,
5.00928,
11.274317769470215
],
[
4.94443,
3.47391,
10.629667769470215
],
[
0.799621,
5.71425,
11.038347769470215
],
[
0.764537,
6.420227769470215,
10.379127769470214
],
[
1.26614,
4.91085,
10.573007769470214
],
[
3.23104,
1.13645,
6.784987769470215
],
[
3.14201,
2.11246,
6.3437177694702145
],
[
2.80738,
1.12103,
7.717397769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5106459740258555989622926077551975005925247829704215540627334938754792579194239022812130008738342181762488211252643522846012068996959195878597624518592404 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[2.9230823936320602, -4.68293863278018, 2.462086717905754], [-1.8148419896862689, 3.4432527974217404, -3.0257903984819077], [-1.2723477180913527, 1.1726448492922101, 1.0693167370033285], [0.5004310397163637, 2.3833764373049697, 0.754414904780985], [0.47954686190944523, -2.0841464112691304, -0.5982735861984031], [-0.8275095271051996, -0.19577919318384843, 0.11381139714108789], [0.21153686040037256, 3.0795532798046183, 0.16877199646842309], [0.5802904704664075, -1.2450976820991027, 0.3484149533488404], [-0.6465769202082173, -1.9322807985249246, -0.6174535526518916], [-0.08299032285481854, 2.0936995349627847, -0.36139427905355126], [-1.5525452158060618, 0.7111938499218579, -0.312012912111262], [1.3624454262089494, -1.870890162060526, 0.5187523958696508], [-0.5067448609138042, 1.9463654765807537, -0.955190949727066], [-0.09904286633605834, -2.102272628717826, -0.10973473278139434], [0.7210765412054888, 0.20874117322592897, 0.8035334849344248], [-1.066016724687908, -0.38981037721612516, 0.23295008091751618], [-0.1515243368319535, 0.2604104330691589, -0.5084143809419736], [1.5716080990367953, 0.1692542058895463, 0.23704452458140582], [-1.8815230532529188, 0.5995875201426507, 5.603342856102118], [1.9596609269869023, 1.4831148647125043, -3.0154307014759425], [-0.10865800077361655, -2.1586286866037714, -2.5984453082584436], [0.25134212064602185, -0.9448572712150464, 0.42523585764761596], [-0.11387687701751738, 0.9893445594461877, -0.8669752460048602], [0.02883187369582299, -0.3356689268065074, 0.5001925368551967], [-1.9691143131204327, -2.0574948006376266, -0.6760168461075465], [-0.001551647577764942, 1.6284975360486234, 2.75326835648112], [1.5530482400223413, 0.34960096303118926, -2.0707252048089115], [1.2872736607847524, -2.242646739969437, -1.510668449800785], [-0.7920333106105153, 1.829607485000338, 1.628948523277012], [0.21673275364128822, 0.2843830061074078, 0.22097810457006173], [2.1030054829639573, -1.3803634957060813, -2.1805405949215366], [-1.5828827797465104, 1.314185456355711, 0.6434503645191002], [-0.24324863446270945, 0.34880436347489124, 1.9631300595129686], [-0.22533013132401178, 2.1394920843068586, 0.24497235968659856], [0.23478091560814762, -1.5593794068824118, -0.3622238353688469], [0.26408771354678906, -0.47534487513724755, -0.08179130392549691], [-0.38608322795843286, 0.9736337255187654, -0.1416364418495333], [1.251550268597586, -1.5834335045350234, -0.11690326150494439], [-1.14013907752297, 0.668072532622855, 0.33360522659506375], [0.6853878403435829, -0.9948864986565784, 0.9622116066766925], [-0.6017253730618389, 0.6452196221073939, -0.41388442238076156], [-0.36031494519637886, 0.6064910938695225, -0.7253522470438655], [0.05608243005795186, -0.913630742064793, -0.5927533290663003], [-0.14542646913426063, -0.06795380156215038, 0.003283919876915178], [0.11912740909571856, 0.5435957211719423, 0.3932812443084544], [-2.5111489246556453, -0.69165396096879, 1.7568988036696485], [2.565328101881484, 0.4828295285622353, -1.886392848036384], [0.13563310801317577, -0.04099109647137185, -0.09120002497775419], [0.9643191046862777, 0.2971043150804925, -0.13025595259777314], [-2.2347544634726364, -0.10663809836031451, 0.6256927424012989], [1.3603119097054186, -0.1699211466176825, -0.38790625710088067], [0.86080452652412, -1.0747459294066222, 1.9764862197383233], [-0.3978626674506906, -0.8416375693176043, -0.6212088886113583], [-0.38469253945704607, 1.42300780728275, -1.295768699057957], [1.637833838959399, -0.003827953576068536, 0.053665311970415235], [-1.4060827769712043, 0.551548707487949, 0.21641966443081076], [-0.4031058276222739, -0.6255453042689411, -0.17686288080234097], [-0.6177787838262103, -0.05575372975110708, -1.1068570873510224], [0.7486344627094271, 0.08664115119693745, 0.6016950181522359], [-0.01408944811305209, 0.014827939699538432, 0.49604692348654755], [-1.9973226969730085, 3.7026658548896556, 1.3248747209516523], [0.6885230688640153, -1.846571543052802, 0.9029414774688515], [0.7819337985440051, -1.5336514527859735, -2.2493248200821143], [-1.1496445006443912, -0.5053268529937747, 1.087178433096912], [-0.22217668985781758, -0.16523044580087526, -0.7243808899365669], [0.9271646953321088, 0.6227309705071699, -0.5544324239002416], [1.921470114290571, -1.1467824663103867, 2.1601551049152405], [-0.32083404884191685, 0.24590555633611036, -0.09824279764723431], [-0.8181558785317937, 0.7452260400025672, -1.2830760104282124], [-0.23714252757526716, 0.6960987870178121, -0.4794818156745815], [-0.09745747277164608, -1.0396426446584899, 0.6064217112190011], [0.39845675639577943, 0.27209056864285797, -0.05236308634844314], [-2.0648840529181474, -0.5960706870443511, -0.5555295370616101], [2.442516474043083, 0.7172908503364192, 1.2054194788322206], [-0.31309658238409194, -0.2076345199501139, -0.8166988428708459], [0.18799359251222436, -2.634970937342263, 1.1717688933293784], [0.5647530931652885, 1.5716080990367953, -1.0495600272673815], [-0.5500309620077951, 0.714901485309091, 0.06696943520787908], [0.12473092540844699, -0.6291141743551316, 2.8895142000267127], [-0.19573582902727257, 1.6038233309569776, -2.3805621035431983], [0.21948247480976144, -0.396179270892417, -0.5375550941609296], [-1.585194089292002, 2.144249132283227, 2.028835429556662], [1.774725808437971, 0.5608589919047793, -1.5847994754671622], [-0.1297620348543745, -2.6874545760459867, -0.3439618881100686], [-1.3824102838964603, 1.5318214853784735, -0.4195664278168923], [0.5152138806930633, -1.2537921954925562, 0.4842432000666073], [0.6189886437946759, -0.06330646490191895, -0.11606156322580756], [-0.16854390100483424, -0.6993987993332327, -0.162543602659437], [-0.2578142210149641, 0.4273810824734221, -1.1139774818607733], [0.28915002783978855, -0.09157859406466116, 0.9089257310763157], [-0.8273967802981026, 0.6122411810314772, -1.2624043169885153], [0.718444336901336, -0.5102877125060493, 1.6109697439606738], [0.026454000169987495, 0.17648994905578888, -0.1563100051516618], [-1.826489602142536, 2.141226650569892, 2.4642028887466543], [1.7797343685224791, -1.6843115419773707, -2.243132418523086], [-0.11785033468456045, -0.1714219800767719, -0.08455750347346894], [0.22827889397116805, 0.42565041898448086, 1.2124227901192166], [0.029001947917913384, -0.10943682102571842, -0.2876990631607613], [-0.473770756253545, -0.3906295261338426, -1.3616041615713783], [-0.020262552622404003, 0.7577365991746934, 0.2804507443891118], [0.2688490979388149, -0.25530603819861825, -0.5959232489119933], [-0.24825892911348055, -0.6235765715603985, 0.49181891822040436], [-1.100283081214127, 1.8920345248068995, -3.117969586115144], [-0.8770010390051916, -0.2967795175477396, 1.3324504391054495], [1.7796389673780122, -1.3872844150955832, 1.3776662451670647], [1.506709302305412, 0.7269393751745408, -1.7061150399036968], [-1.0405316098682944, -1.102910949102622, 0.7540810007753512], [-0.2484484304777169, 0.4851625201860149, 0.8558610126744757], [3.2487905736731, 1.8651530841455441, 0.7150402506101337], [-0.6424703345804864, 0.031123322457602864, -1.1297273435291137], [-2.654320024006397, -1.8561983858126359, 0.07639029822397761], [0.23124240043156005, 0.7450352377136336, -0.7517219906576261], [-1.3038170865184306, 0.7765609795442601, -1.2680156388494275], [1.2858426436177501, -1.757909188517865, 2.285525217991615], [0.25055549484573636, -0.670535616716362, -1.913144196228012], [-0.5402523446999461, 0.5147108564767837, 0.8297427811688548], [0.4417636722849268, 0.11037088495836174, 1.2334023690706022], [1.2530463319994518, -1.1314055363885984, 1.3466999009562663], [-1.683726125863597, 0.38418778067450343, -0.9849474339693988], [0.310692473543528, 0.6765242067394838, -0.6907563229276703], [0.7288517344795348, -0.6547207088131577, 0.007922804863029976], [0.10181253501655645, -0.3291070626334532, 0.07143550969362356], [-1.132615396357064, 0.7941364722044428, -0.06457616740645918], [2.779781201811581, 2.8188046063141683, -1.133478343072923], [-1.8575340018351711, -1.046654628776801, -0.7821809742364874], [-0.9864131424616617, -2.1803801475422064, 1.8778674548535765], [-0.5175078445759246, 0.8952096483513814, 0.11648306282772461], [0.05438298876174518, -0.7414793768744157, 0.07570557819164529], [0.29520062860681373, 0.0565954280302439, -0.20541687698282607], [-0.66702312003372, 1.7273851587041402, 3.4423768414589087], [0.2834758279518415, -1.4635749757594363, -3.480025602198042], [0.4188192633990907, -0.39847930575719887, -0.45726202184512754], [-1.5411881431988523, -0.5893795976847009, -0.1593663109071261], [-0.2474506212349071, 0.9448832897089918, -0.1412643773861127], [1.9253381970571346, -0.5111419863905932, 0.16667143672389], [0.14600841611550824, -1.562445252752323, 2.8622468183718324], [0.31882802295871904, 2.2186446793047163, -2.7823093321399517], [-0.35756002032911666, -0.6491874424340821, 0.21279832371516338], [0.9987719270857726, 1.2156967839406918, 1.170619743180119], [0.026378329716762676, -0.08032386086697091, -0.2990166743854865], [-1.2464072796276926, -0.8803140605675848, -1.1232227200427398], [-2.884965300001908, 0.5461888977351768, 0.8668364807038176], [2.5721102559699434, 0.016277039719832857, -0.5788941446246659], [0.06654706832283054, -0.8865107985422706, -0.20125955529190145], [-0.4164511468084848, 1.918590734293936, -2.3700809868988206], [-0.4328029029700978, -1.6797409598742787, 0.6853358033556919], [0.8159226244681386, 0.13661227066865794, 1.4642601294333344], [-2.3669370855470735, 1.507333746160104, -1.9043586181057497], [0.01416802396476749, -1.029759953374859, 0.5018967482086267], [2.1569851850695474, -0.2822221701852343, 1.249833047997183], [0.10132859102917019, -0.2690160499416318, -0.19268776246155767], [0.4375703583440443, 0.15785116727636672, -0.8600499901997006], [-0.08380947177253592, 0.008993942894609488, 0.7769122292125242], [0.8431206234724975, -1.5400997028687993, 0.31585063996822277], [-0.19883549893931274, 0.5503475203507987, 0.12456744253815613], [-0.7738030191860374, 0.09747351750957915, -0.37759122517618854], [0.25173803539555917, 0.03642138165141116, 0.2634415876138092], [-0.41736786507849777, -0.1786841753785257, -0.044467340719116476], [0.05915087777725741, 0.2018744590321467, -0.1399890375412176], [-1.981603190214271, 3.038591497503092, 0.43347504739702314], [-0.24920730321779389, -0.7646228272389347, -0.844269773621757], [2.152956654923653, -2.2114418928974713, 0.6093054276312937], [-0.33908645598624837, 1.989894416951569, 2.404542482129631], [0.5872200626872248, -2.4072267234216747, -3.027707094202559], [-0.28084058815672847, 0.506632114106707, 0.8191836090426408], [0.8903094986583129, 0.47628154091928543, -0.3742161928698919], [-1.0880110249031678, -0.7183749542508148, 0.779670189570747], [0.18188661834165057, 0.2685316723126798, -0.39104061833818143], [0.5030198798639406, 1.6029994119820368, 2.261844052085556], [0.59928397104662, -0.12100334250918886, -1.560823433296387], [-0.6545212336929089, -1.3327626610327954, -0.4033690480526892], [-2.4354567893525383, 0.859121997248978, 0.019924832570991462], [1.1538811787418497, -1.450548383124058, -0.7889110913370556], [1.3775968625165433, 0.3594459274985993, 0.8073321850504672], [-0.5380190906362909, 0.6220891809898476, -0.18721997595891157], [0.31956477997894234, 0.16377471106462474, 0.23138983856391787], [-0.09284352651197805, -0.5294720153751953, 0.0322990114706867], [-0.01024924849916654, -0.7842494445051542, -0.43832923108412125], [-0.1838670593724686, -0.0028767521287464464, 0.09078502999932352], [0.11162194087557435, 0.8032299358383939, 0.4317491539653052], [2.0629630207818384, 2.3508923476140176, 0.7989325479217294], [-1.1162194087557435, -0.9654639184198794, -1.584851512455053], [-1.3239077002600115, -1.3022039398938097, 0.9132187825773226], [0.6861683951619477, -4.387281813246188, -2.145567402643132], [-1.6080469998074631, 2.2743242563480788, 1.3643317670199977], [1.412665455939415, 1.900039548110797, 1.0704095137490395], [1.6440869503376332, -4.370456520494767, 2.0337702705749914], [-0.277556620579241, 3.699513280706593, -3.2680832869336855], [-1.1407288300524012, 0.9130756808606224, 0.9862006580944402], [-0.6337628119400603, 5.014327517332653, -2.422625335421751], [0.3889925292231051, -4.533549113376455, 2.054246825310097], [-0.19717768723341883, -0.1902806181300335, 0.13714955256863245]] | null | [] | null | null | null | -24.770215 | null | 6.044518 | 1.910553 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 10780724308927123107373742452119322398212848995977414847253253978735318704448118552693891354263400817224320739762277527783296311767567953307974039519608158 | PO_1078072430892712310737374 | null | null | null | [
"water_90k_val_4273"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:33 | 2002457230516161257173570362715007016009860916111994135332491309001924824664133781272202860087779216362592989567587354547649050118925970201622567313085372 | CO_2002457230516161257173570 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
10.002647769470215,
6.577477769470215,
4.93571
],
[
9.736557769470215,
7.1295877694702146,
4.14319
],
[
10.937997769470215,
6.729567769470215,
5.27703
],
[
1.07581,
1.62641,
3.15523
],
[
1.97215,
1.85929,
2.6385
],
[
0.545405,
2.47634,
3.30845
],
[
6.999277769470215,
7.390447769470215,
3.42968
],
[
7.866927769470215,
7.7470577694702145,
2.94679
],
[
6.145357769470215,
7.253337769470215,
2.86627
],
[
1.45498,
3.4879,
0.475297
],
[
2.10566,
3.0725,
1.12057
],
[
1.78553,
4.45871,
0.30791
],
[
4.77431,
6.583937769470215,
1.72437
],
[
4.31566,
7.4486577694702145,
1.48699
],
[
4.93633,
5.992067769470215,
0.921
],
[
2.6008,
7.100257769470215,
6.972757769470215
],
[
2.53972,
7.028587769470215,
5.98566
],
[
3.52047,
7.515107769470215,
7.269367769470215
],
[
9.992137769470215,
9.310747769470215,
11.614784769470216
],
[
10.668727769470214,
9.736157769470214,
12.269250769470215
],
[
10.270267769470214,
9.454007769470214,
10.622437769470215
],
[
4.9163,
0.865282,
12.252879769470216
],
[
5.61121,
1.28099,
11.620476769470216
],
[
5.21619,
0.0209796,
0.213176
],
[
12.287803769470214,
4.04201,
3.56179
],
[
0.225619,
4.75952,
2.91547
],
[
11.235217769470214,
4.03616,
3.55936
],
[
2.41232,
6.0618,
12.220591769470214
],
[
1.64298,
6.389497769470215,
11.594845769470215
],
[
3.33677,
6.07101,
11.820559769470215
],
[
0.583492,
7.037017769470215,
10.565517769470215
],
[
12.271287769470215,
6.688947769470214,
9.965577769470215
],
[
0.851693,
7.984367769470214,
10.244627769470215
],
[
4.13444,
9.146107769470214,
2.88173
],
[
4.51092,
9.745227769470215,
3.63025
],
[
3.34393,
8.626157769470215,
3.22137
],
[
12.137130769470215,
9.561347769470215,
0.889631
],
[
12.352484369470215,
8.613587769470215,
1.16548
],
[
11.858626769470215,
10.115797769470214,
1.63366
],
[
2.53481,
0.590057,
10.923557769470214
],
[
3.51397,
0.505642,
11.148787769470214
],
[
2.43733,
1.58642,
10.636047769470215
],
[
9.851857769470215,
4.88453,
11.116537769470215
],
[
8.873737769470214,
4.8411,
10.855567769470214
],
[
10.382987769470216,
5.2553,
10.341187769470215
],
[
4.89554,
5.07996,
11.615593769470214
],
[
5.75007,
4.58174,
11.808441769470214
],
[
4.72031,
5.01182,
10.589417769470215
],
[
1.8595,
0.905001,
7.9165177694702145
],
[
1.23878,
1.69056,
8.010657769470214
],
[
2.35846,
0.757709,
8.759027769470215
],
[
5.11162,
4.64226,
8.891067769470215
],
[
4.82754,
4.04799,
8.089847769470214
],
[
5.25783,
5.59886,
8.541037769470215
],
[
9.852787769470215,
6.2818277694702145,
0.9745
],
[
9.546357769470214,
5.67483,
1.76541
],
[
9.805637769470215,
5.83506,
0.0502744
],
[
11.016107769470215,
9.888777769470215,
9.253557769470214
],
[
11.993187769470214,
9.600287769470215,
9.178847769470215
],
[
10.931147769470215,
10.876467769470215,
8.969547769470214
],
[
8.817387769470216,
3.03072,
0.362989
],
[
9.105087769470215,
2.07978,
0.258012
],
[
9.452077769470215,
3.625,
12.313264769470214
],
[
4.5359,
9.855897769470214,
0.410032
],
[
4.45158,
9.540357769470216,
1.41241
],
[
3.63135,
9.954447769470214,
12.431558369470215
],
[
7.311627769470215,
2.01645,
4.65233
],
[
7.3254177694702145,
3.03687,
4.49308
],
[
7.376987769470215,
1.42701,
3.84673
],
[
9.790687769470214,
11.713240769470215,
2.11052
],
[
9.793917769470214,
12.204516769470215,
1.21593
],
[
8.898147769470215,
11.741277769470216,
2.62491
],
[
12.142395769470214,
7.575757769470215,
6.673197769470215
],
[
0.577718,
7.321037769470215,
7.158977769470215
],
[
12.238770769470214,
8.527177769470214,
6.37857
],
[
4.36511,
4.34511,
3.40543
],
[
4.6882,
5.09759,
2.69855
],
[
5.00721,
4.41842,
4.17807
],
[
2.49229,
10.755357769470216,
6.986877769470214
],
[
3.44276,
10.685007769470214,
7.3245277694702144
],
[
2.08357,
11.663575769470215,
7.197607769470215
],
[
1.16047,
9.331047769470215,
9.353827769470215
],
[
1.85787,
9.471447769470215,
8.629537769470215
],
[
1.52738,
9.715917769470215,
10.229077769470216
],
[
5.18328,
11.319747769470215,
4.37072
],
[
4.48102,
12.055543769470216,
4.53907
],
[
5.98765,
11.341157769470215,
4.95801
],
[
0.677351,
9.915557769470215,
5.18538
],
[
0.265992,
10.525227769470215,
4.47316
],
[
0.986961,
10.462647769470214,
6.01593
],
[
1.9248,
7.837727769470215,
3.92908
],
[
1.28714,
7.197747769470215,
3.4531
],
[
1.37225,
8.562717769470215,
4.40399
],
[
7.375287769470215,
4.74694,
4.58339
],
[
7.088407769470215,
5.63492,
4.19958
],
[
7.419297769470215,
4.86215,
5.61905
],
[
6.9835677694702145,
12.423281469470215,
2.87805
],
[
6.2250277694702145,
11.915065769470214,
3.26205
],
[
7.033127769470215,
12.306816769470215,
1.88675
],
[
2.33394,
3.11058,
10.064247769470215
],
[
2.31207,
3.5721,
9.157767769470215
],
[
2.3768,
3.73123,
10.848107769470214
],
[
8.463687769470216,
11.683154769470216,
10.172477769470214
],
[
8.082987769470215,
10.739297769470214,
10.115397769470215
],
[
9.329777769470216,
11.809427769470215,
9.610117769470214
],
[
6.812487769470215,
1.65398,
10.186477769470216
],
[
7.370467769470215,
2.47293,
9.974197769470216
],
[
7.377677769470215,
0.793661,
10.256927769470215
],
[
9.197197769470215,
8.768167769470214,
2.5115
],
[
9.480697769470215,
8.193337769470215,
1.7029
],
[
9.690937769470215,
9.655547769470214,
2.5379
],
[
12.159837769470215,
2.80369,
7.9529977694702145
],
[
0.390982,
3.43738,
8.354087769470215
],
[
11.576190769470214,
3.33549,
7.330777769470215
],
[
9.287847769470215,
4.22291,
2.77659
],
[
8.995557769470215,
3.77214,
1.87901
],
[
8.512647769470215,
4.27729,
3.4507
],
[
9.913937769470214,
0.53898,
12.262994769470215
],
[
10.920377769470214,
0.446912,
12.172224769470215
],
[
9.482897769470215,
0.483389,
11.334447769470215
],
[
10.773067769470215,
12.374429969470215,
6.04996
],
[
11.172947769470214,
12.120532769470215,
5.15094
],
[
10.176477769470214,
11.651940769470215,
6.4913
],
[
3.27122,
2.19577,
2.10773
],
[
3.8453,
1.87271,
1.33855
],
[
3.73114,
2.94143,
2.65234
],
[
10.709357769470214,
6.12013,
8.821357769470215
],
[
9.908257769470215,
6.7596,
8.858527769470214
],
[
11.284167769470216,
6.484987769470215,
8.042767769470215
],
[
5.91839,
9.340967769470215,
9.820417769470215
],
[
5.65979,
9.598527769470214,
10.760057769470215
],
[
5.44972,
10.018367769470215,
9.265397769470216
],
[
4.61201,
1.20111,
8.431017769470214
],
[
4.65561,
1.80325,
7.580967769470215
],
[
5.31417,
1.51954,
9.111887769470215
],
[
7.242667769470215,
7.784047769470215,
6.3629077694702145
],
[
7.931607769470215,
7.217877769470215,
6.822377769470215
],
[
7.144687769470215,
7.758537769470215,
5.33462
],
[
11.978568769470215,
11.733167769470215,
3.576
],
[
0.0945496,
0.151072,
3.34978
],
[
11.142257769470215,
11.781424769470215,
3.04091
],
[
3.1596,
0.790714,
4.83437
],
[
2.36942,
1.02908,
4.20414
],
[
2.91241,
0.992597,
5.83617
],
[
8.337007769470215,
7.796107769470215,
9.976197769470215
],
[
8.923237769470216,
8.156987769470215,
10.725717769470215
],
[
7.461117769470214,
8.299057769470215,
9.956837769470216
],
[
6.846067769470215,
11.249907769470214,
0.297509
],
[
7.753077769470215,
11.161987769470215,
12.226672769470214
],
[
6.136877769470215,
10.477837769470215,
0.284311
],
[
1.95489,
10.422187769470215,
11.907493769470214
],
[
1.16534,
10.008077769470216,
0.0415355
],
[
2.02215,
11.448412769470215,
12.045440769470215
],
[
5.01789,
7.564167769470215,
7.789367769470215
],
[
5.17671,
8.109527769470215,
8.668067769470214
],
[
5.8215,
7.739147769470215,
7.196507769470215
],
[
4.85862,
11.135257769470215,
8.148887769470214
],
[
5.75302,
11.181257769470214,
7.673897769470215
],
[
4.55881,
12.098113769470215,
8.354897769470215
],
[
4.76464,
3.24826,
6.422537769470215
],
[
5.2192,
2.54378,
5.82174
],
[
3.79461,
3.4555,
6.37732
],
[
1.65829,
4.81713,
7.706757769470215
],
[
2.17061,
5.70299,
7.636217769470215
],
[
1.58445,
4.47066,
6.7857677694702145
],
[
10.828397769470214,
0.279876,
8.885017769470215
],
[
11.137457769470215,
1.05067,
9.499807769470214
],
[
10.976117769470214,
0.48623,
7.871057769470215
],
[
9.661117769470215,
2.53421,
6.284317769470215
],
[
10.322037769470215,
1.80292,
6.1736477694702145
],
[
8.775727769470215,
2.29583,
5.86131
],
[
2.14776,
4.18828,
5.21308
],
[
1.3458,
4.00327,
4.63327
],
[
2.95776,
4.51199,
4.62729
],
[
7.736397769470215,
4.14017,
9.193237769470215
],
[
6.760647769470215,
4.2222,
9.019937769470214
],
[
8.290427769470215,
4.59667,
8.423327769470216
],
[
0.243473,
0.908624,
12.304643769470214
],
[
0.113017,
1.83737,
0.328878
],
[
1.08159,
0.962499,
11.694395769470216
],
[
0.23297,
6.715777769470215,
1.62856
],
[
0.959898,
6.185127769470215,
1.2167
],
[
11.792797769470216,
6.496647769470215,
1.1698
],
[
7.324187769470215,
11.863325769470215,
6.569917769470215
],
[
7.9742077694702145,
11.085567769470215,
6.634747769470215
],
[
7.513307769470215,
0.0756195,
5.8116
],
[
8.643927769470215,
5.03247,
6.748367769470215
],
[
9.183107769470215,
5.63882,
6.0957577694702145
],
[
8.868087769470215,
4.05008,
6.598427769470215
],
[
9.251747769470215,
10.005817769470216,
6.967477769470215
],
[
9.833237769470214,
9.764937769470215,
7.788417769470215
],
[
8.696027769470215,
9.200427769470215,
6.714457769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4774546170050584144485972518442185359684136194499824469496865501103028973616349220649131885953688562922550929084753510755658463031575683037260182888736999 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.122554912031472, -1.2944244102041065, 1.1360975381301028], [0.11201091736005953, 0.9166272052841826, -1.0322620652092842], [1.01293032420778, 0.5764830975190499, 0.16083245304095484], [1.992973272068453, -0.1004669452380085, -1.0626473297219663], [-2.325164393517579, -0.9963912348897596, 1.4183635061134787], [-0.5605988069653243, 0.5375377484982993, 0.16690256767843917], [1.5218260472877454, -0.006443826938854805, -0.3939447159040646], [-2.9720448628218272, -0.571088596441017, 0.7997217755714094], [1.2584928700653757, 0.5731353846313959, -0.09578665181877945], [0.445731492611615, 2.957409459977485, -0.5656377219594354], [0.5140777397907766, -1.1136695963490848, 0.663250438411623], [-0.9002702454237805, -1.5977653582833344, -0.14777940827006503], [0.8621791702875737, -0.9921458839609861, 1.080578408466071], [-0.4547859285046478, 0.7379321888665129, -0.20093432411758277], [-0.1398229528215322, -0.1347450100865028, -0.9044548865333478], [1.8338398266821387, 1.45341475387372, 2.772834263928133], [-0.10013954585586102, 0.08400157498616682, -2.3970881836142466], [-1.9695956552584242, -1.2098382863872974, -0.6732588857493239], [0.4475050866155663, 0.6584456898630213, -0.6145828454865718], [-0.5799695757077463, -0.7920376470261729, -0.9443846019083697], [0.07339470228771944, -0.036296189331376745, 1.6077954876993232], [-0.9138432264320144, 3.4265359150617596, -1.6759639418365242], [-0.28055525200645953, -0.5020355135096694, 0.44949550140239686], [1.3904499985256187, -2.774768305311415, 1.1694532473682293], [-2.0292994260320234, 1.3487163342370423, -1.2518971818501923], [-1.0498072029598637, -1.3405074993972383, 1.2071280266013082], [2.938121083132557, 0.10730460544688497, -0.08337062650798854], [-2.798414779892214, -0.06439013517474887, 0.39546159410108706], [1.5979951883131864, -0.20983351633007408, 0.5024041088405639], [0.8051422951433879, -0.005328761016663978, -0.6970007614745894], [-0.45325951019317867, 0.8014173140935243, -1.005471689276738], [0.47518442775791697, -0.024858372664623346, 0.6374184103394025], [-0.27011359674456603, -1.1957102441748928, 0.3255889286104563], [1.475105504992949, 1.1036828310896718, 0.36881908994246443], [-0.2889431808129218, -0.24494504026795577, -0.7898997941069845], [-1.3051180112157055, -0.7898174022094905, 0.6158404060272707], [1.2029737404013439, -1.5732776190649647, -3.5701926929661605], [0.17287814845458818, -0.8432246974482795, 0.3515727312306921], [-1.0703271218515455, 2.443574559463533, 3.4191943633534714], [-0.4336589114209047, 2.5447734916645417, -0.9530617696391929], [0.9017012625907829, -0.701432578276639, 0.6621403160032817], [-0.442561572765922, -1.4980061160806435, 0.1716986433957257], [-0.25901063809489117, -0.1762254277006763, 0.9842536074641854], [-0.40781647595110604, -0.18427815157680746, -0.36407982127029226], [0.5936466306917624, 0.31070504914893504, -0.8884274942629221], [-0.4525440016096775, 0.16697541946148656, -2.317909570122443], [0.5097196420549059, -0.3313251392423068, 0.3666305009600824], [0.29862639697630405, 0.07172865139207615, 1.9112795374952516], [-0.6352458660949536, -0.6303977533897761, -2.4449058390704113], [-1.0483371580519434, 0.7103786037782321, -0.04973435117681648], [1.3479314430030198, -0.37426476072525683, 2.1266476211290986], [-0.4907044593964056, 0.3830858974559117, -2.1851155134402864], [0.5039522092303209, 0.6923130961487425, 1.3585643341954128], [-0.2317285126267751, -0.7036224681837183, 0.5280279889612203], [-0.36465873276057953, -0.582593107180584, 1.552614598456583], [0.6745424647839685, 0.8046089160175053, -1.8303229935838392], [5.883865584991146E-4, -0.10559952681032343, 0.5367051566920433], [-0.7504687665325847, 1.3267350432687552, -1.043757903117536], [0.34228933259093897, -0.1493530935122018, 0.2145255180715786], [0.2942591927675525, -0.7784343111083358, 0.5184922109301958], [-1.5188339204840133, 0.608667974529629, 1.3980604080046763], [0.4507487255274383, -1.9257241380506598, -0.11426585350200255], [1.0356357965908836, 1.3084917425973048, -1.1704939871260491], [1.629074279331082, -1.190896822794976, 2.431835882278457], [0.02080859408200682, 0.977575527351508, -2.257828531186634], [-1.6273657315619943, 0.27770579327786193, -0.579349468268712], [0.0526961230709455, 1.8943718528463365, 2.716053237307745], [-0.03801505776972939, -1.1568559598829515, -0.4332525892737891], [-0.09385347771862906, -0.773681599547625, -1.93503442246749], [-0.561214577988701, -0.969730951426941, 1.6267716426169054], [-0.44097444463524677, 0.36579010360564285, -0.3200790788759317], [0.6857997998310532, 0.3746350906224144, -1.0432808973952017], [1.506314688480572, -1.690772801307169, 1.6415805020875505], [-1.2623305979223365, 0.06851927016389917, -0.8881109359199185], [-0.09296624707508763, 1.4875727000084995, -0.8475177489492864], [1.981208576389431, 4.512040491714844, -4.065567472025783], [-2.371403593674384, -3.7680026296024547, 3.30041993849228], [0.2951217058418457, -0.5124385746722103, 0.8892947773944386], [-1.3523198956484934, -0.22935085592172247, -0.012245907724543939], [0.9286434130713443, 0.1948126061337732, 0.29142968155097976], [0.2057989152022591, 0.3442641362814021, 0.18394684942056813], [0.7257511972843631, 0.25866242391758726, 0.5403390730130977], [-0.08675216343777156, 0.028699613018266717, -0.5319220902217296], [-0.29736493366151323, 0.14599757507636427, 0.03032043509860142], [-2.215860700452548, -0.3290758404407186, -1.3014797584789934], [0.5148452853621688, -0.4078602737492476, 0.2410162476821858], [1.096987405314364, 0.4107309809145674, 1.5852764811894962], [-0.2503152574183063, 0.602536282789807, 1.4688090294581386], [0.1141262209178284, 0.18871517207764613, 0.10588442931902663], [-0.002558385500413694, -1.2092138425326056, -1.803745102018515], [-0.9825927602673313, -0.287407222387006, 0.06198732725888228], [0.4911381009621639, 0.3289266677420977, -0.051587301587301584], [0.6138456548247828, 0.0325835237019807, -0.014722868348155203], [-1.169392537549023, -0.4073442402859953, 1.602986402735064], [-0.02456722571737324, 0.9198925262743425, -0.8008969442146144], [0.4664682322861757, -0.4894902630122825, -1.8876807634866863], [3.0738769117088425, 2.012482806111918, 0.21633423704235638], [-2.398835759124252, -1.4924988681955134, 1.1001573251600572], [-0.15387987781715243, -0.45024136489550104, -1.8921602808609692], [-0.020191782318872253, -1.4147686175333427, -1.1669684811964345], [-0.0016833922218579631, 0.5210333505055393, 0.20639603963830824], [-0.06687663591280682, 1.0688310584496794, 0.8905349922725073], [1.2641692381611516, 0.2934010161089169, -0.8190968807294892], [0.29449682834558805, 0.31526305564662027, -0.20463545488132967], [-1.6541084069223069, -0.23401033454579515, 0.8821657100533725], [-0.15174679495518748, -1.5579180348058066, 0.4557095850397129], [0.4468069236946955, 0.498193449237051, -0.24285965797822423], [-0.4469023248391623, 0.9378019229401592, -0.2643218799922985], [0.4420325300556969, -1.0883275832461714, -0.7852251380281104], [-0.25720235276567915, 0.6484329061096628, 0.7795791248419376], [-0.13679093099375034, 0.11346144839752097, -0.16736959964476084], [0.3219021080183795, -0.4855397883482246, 0.2635976985774822], [0.5665613784945006, 0.49273823833981195, 0.44280007562708906], [-0.9387472615535122, 0.050936405597098416, -0.606048779472449], [-0.8395474169706493, -0.7889154277527132, -1.6774600052383901], [0.5686732129197433, 0.6616112732930567, 1.870786088084744], [0.6078700740486337, 0.13875749549446412, -0.34817298135514724], [-0.8242832338559583, 0.22800092972751698, -1.1117919283693516], [0.9189905518175652, 0.09309937503577544, 0.21754409701082195], [0.03824271959175249, -0.25046703196632164, 0.7518564195430112], [-1.0779678862402062, -0.2921100651676545, 1.4514373483338623], [0.08163519296182392, -0.4863376888292198, -0.2624294681993294], [0.9903419350474317, 0.6737098729777126, -1.196113530831048], [0.46971620761370514, 1.2656392830690721, 0.13650082478625808], [0.5098844258498941, -0.3617581043272225, -0.38690541236711057], [-0.10176570172745453, -0.5717824229462302, -0.37184113801423385], [0.35753443547673686, 2.3339196167302383, -1.667620678111335], [0.18140267435426433, -0.9351393637264035, 0.7207339643685398], [-0.39575863857363147, -1.091250327399382, 1.0275180264798887], [0.850817761264707, -1.286592843526512, 1.5529528388778744], [0.11834598699422216, -0.5019140938712571, 1.0641347202925173], [-0.9887027699288654, 1.636003871551899, -2.388588808925384], [0.963577577608831, 2.50419765035654, -1.27011012761204], [-0.2260707911183269, -1.3500909780004962, 1.9517513048274715], [-0.4321368295250931, -0.42532735601799093, -0.3096434945959588], [-1.584083966883661, 1.8438959745920733, -0.9341810158660776], [1.038788370773946, -1.2406485196344228, -0.38798691443211164], [0.8082471687542172, -0.6068336707064715, 1.0099945708075968], [3.541446593572044, 2.5682638552816672, 0.6870096597995189], [-0.9017142718377557, -2.1953147630669214, 0.762853569650641], [-2.4276815960784925, -0.20109867427100514, -1.4836829351636476], [-1.8191393776029334, 1.0957385176049803, 2.4868780062201545], [1.27927731031217, -0.4607398272025089, 0.9427931373620368], [0.6217335949059258, -0.7851297368836435, -3.1289363813131708], [0.539328688164881, -0.2219616036412015, -0.1721929947806901], [0.2850833372361074, -0.023289153930613878, 0.24241257352392748], [-0.8044831599634353, 0.20428333792993394, -0.21857703122045816], [0.6732415400866936, -0.4955005351136922, -0.5147151928924413], [-2.6323864336103435, -0.651121483817364, 1.0281728252441835], [2.026528456426828, 1.3926051971074371, -0.3246973615512573], [-2.5262049598187724, -0.23996423324365623, 2.2747969256547553], [2.5753712405444458, 1.6352233167335342, -2.0177298690575927], [-0.22266063384520382, -1.6366239789909334, -0.5087743034415529], [0.3349724984518996, 1.5317217478183491, 3.2127853144681904], [-0.5894489803352223, -1.3292111366092352, -1.925646082568823], [0.6272234971284255, -0.14100549337135504, -0.9084270432756936], [-0.006697854168076002, -0.40091203494110284, 0.23578349490818074], [0.4340882165710054, 0.03417160584410065, -0.3970543595721172], [0.11566087841904692, -0.11169262445079295, -0.04586453384398964], [3.9411470339784187, -0.4031314124746536, 1.187063431353673], [-1.6095820909502476, 0.6978810538530787, 0.04086733516850444], [-2.4874504130869552, -0.3846292277884453, -1.3522244945040267], [0.46071814512422093, 0.8511820201799438, 3.390465609621986], [-0.3135427995552572, 0.042683859687465846, 0.28985946544136904], [-0.24231240232223733, -1.3717427013788066, -2.9957173558965713], [0.28867388940058597, 0.7527323755058428, -0.911635990862305], [-0.22845365152216862, -0.9546315521072377, -1.3861092464523783], [-0.1398550422973983, -0.15494403421952324, 2.273561047192344], [-1.2000813511577362, 2.2901348278356255, 0.5001621819455936], [1.5548261704419502, -1.9934979783630205, -0.25039634839110303], [-0.6137242351863704, -0.4379649721688843, -0.45291693335622957], [3.369533731242834, 1.0842860438533042, -1.324545153361676], [-1.1351608723480648, -0.24164502795253534, -0.5927403198193276], [-2.2522822555605857, -1.064854565291676, 1.4575039938388206], [4.0696263570812805, 0.9780004960859512, -1.470283410781717], [-2.4062033293264853, 0.2886751903252832, -0.2764794549298975], [-1.5380962788349957, -1.320139355053572, 2.0632925883718145], [0.4831070591643207, 2.9562386277499377, 0.2372626462889822], [0.49609028764312335, -2.5404153939286713, -1.16005189822259], [-1.2196472586047495, -0.6124059648264654, 0.9503775283471492], [-1.903513017052521, 0.9278628582529794, 1.106757349790898], [2.106769491754739, -0.9354776041476949, -1.181751322173134], [-0.3075628823634506, 0.19962559387212428, 0.13647090351822075], [-1.1656241923425836, 0.4737490741752571, -0.2815010242613783], [0.6952488495489261, -0.11455769427575788, -0.07501565446052387], [0.25238416132853897, -0.2074055572033935, 0.32059467869761826], [0.7192032096414132, 1.6216503357253, 0.018202625092582476], [-0.6135637878070399, -1.0760208356099517, 0.8568627246913773], [0.6175836451216191, -0.3190131879072978, 0.019955360937220844], [1.1812699800351423, -0.16463852506361523, 1.5192632256341139], [-0.6237760466806473, 0.4618369403638773, -1.071203077814377], [-0.5009557460109313, -0.4081434416916878, -0.39751575419808394]] | null | [] | null | null | null | -26.397602 | null | 6.388469 | 1.820057 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 12334222564536055304366341442657580277512784083191834279210756003750355766896024123595027442864718661468944436448040145678900784403272755897044422657683630 | PO_1233422256453605530436634 | null | null | null | [
"water_90k_train_39129"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:54 | 3452555201528080691522274804439135031823549071559247158349376510189337241547994681009252356220853694196890730875722896937796313757153981397731196159650554 | CO_3452555201528080691522274 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C7H6O3 | C7H6O3 | A7B6C3 | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4375,
0.375,
0.1875
]
| 3 | 16 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.557498750000001,
4.77541541,
4.9598714
],
[
5.10308188,
4.71394815,
5.04453227
],
[
4.34858568,
5.91894363,
4.98569831
],
[
4.98357782,
7.08054095,
5.03425221
],
[
2.9471414100000004,
5.85138011,
4.64870263
],
[
2.37571146,
4.5570650200000005,
4.7543086
],
[
3.1154688100000003,
3.39028557,
4.87901126
],
[
4.47339048,
3.44664049,
5.0872526
],
[
7.20834136,
5.83764667,
4.9040700500000005
],
[
7.29081533,
3.65169225,
5.18563259
],
[
5.9514492500000005,
6.8384405,
5.10907728
],
[
2.24362326,
6.7124853700000005,
4.70599716
],
[
1.22042931,
4.4045951,
4.48676382
],
[
2.5044063100000002,
2.5144297800000004,
4.86838644
],
[
5.15148299,
2.5183311500000003,
5.29188306
],
[
8.23525647,
4.07843847,
5.2346551
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4746550621306732039861536752023649167542561670942011272313368100843102761401664224034922996869110078982185653149823166241684987409565840005214658591257446 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.646480141543643, 0.4578068625149228, 1.6982163262275258], [0.26961795864306887, -1.0845042893640542, -0.16483660522620294], [-0.9854034120574982, -0.0837959376165986, -1.4844833580295638], [-0.3244861957024751, 0.6979399817666486, 0.20659652365533349], [-0.1576162151965494, -0.9464882360976002, 2.0796037429643075], [-2.2996483226551963, 1.177121326085505, -1.9444741020978449], [-0.3152734419292273, -0.05630168380005766, 0.5501561026938412], [1.4830569877589197, -1.2052166462266216, 0.16030744057055], [-0.33274721666069407, 0.46726626470604016, -0.3601262030050236], [1.345900723200428, 0.6378321429841128, -0.314549236427913], [0.4503381076468841, 0.2602069795035507, -0.20718452971010376], [0.8838715870244108, -0.26207123276282746, -0.3961364202767926], [2.364394494187507, 0.5667499354521078, 0.797280306337797], [0.10850672761616174, -1.0727766771509437, 0.1193151359026798], [-1.3619937571949197, 1.5595087922627615, -0.5925616637459244], [-1.7749981662244785, -1.1132775822569523, -0.14712345983266734]] | null | [] | null | null | null | -13,487.863669 | null | 3.233416 | 1.582665 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:26:39 | 12581938899203113056998762693176887131498213167300761953885410759453575400309947657801165122498862088648618941183712422231964919931105493000361505089283743 | PO_1258193889920311305699876 | null | null | null | [
"salicylic_acid_10k_test_8621"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 11170988208592362150042421890391648003223121584377920195666667257295324560246812816593496873091413825754562846652030535360701070416263783744861075299998683 | CO_1117098820859236215004242 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
]
| 4 | 12 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
5.36153585,
3.98957004,
3.54050325
],
[
5.0650363899999995,
2.67958007,
3.77291462
],
[
3.8451193999999997,
2.22316818,
3.91479905
],
[
2.76654214,
3.0812224099999996,
3.76661389
],
[
3.10336239,
4.27545839,
3.2880728599999998
],
[
4.38774968,
5.00789653,
3.66566255
],
[
1.6295770699999998,
2.75480308,
4.1318129
],
[
4.37839022,
6.12843681,
3.98011208
],
[
5.84760191,
1.75927816,
3.85031904
],
[
3.6169712,
1.24324242,
3.89636704
],
[
2.2634771799999998,
4.8992605099999995,
3.4364259699999997
],
[
6.31536983,
4.38638846,
3.7096541999999997
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11082764515556385719196999452552337679868060136486092833068657715952817247441386677609882865778537499881433603712488968843608438068906776222927923593817479 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.0721137170095298, -0.11651225844117903, 0.8755462668810989], [4.002847663253284, -2.043844284569719, -0.4048136470655964], [-1.7461034474135477, -0.7041963585719341, -0.30385122778261014], [-1.8917261026090184, -1.3935911031007888, 1.3651379350264334], [-1.3042753053033638, 4.049847715250736, 0.22281451395110108], [-2.2644503992100535, -5.39742239393281, -1.697527263305281], [0.32028534642892903, -0.16902390767535075, -0.5378215197617511], [0.24774344077802563, 4.138919155749553, 0.824757313457281], [-1.2888087985018482, 2.6096781581244914, -0.18196415474735447], [-0.01603234548457494, -0.472174409947682, 0.33399447630075874], [0.9192953108548546, -0.48533177556409623, -0.439847713813824], [1.9491109202103831, -0.01634853732412104, -0.056424979134556456]] | null | [] | null | null | null | -11,278.847902 | null | 6.094383 | 2.694227 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:26:39 | 13192043209123690110824306823655611180264829237441029886669910289537943599624161033558277095512911866349766021815403683501903593691933252208924797919378835 | PO_1319204320912369011082430 | null | null | null | [
"uracil_10k_test_6314"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 2873602300214211161896264203376061806993138994744528825197682938906763889092388317624916815424861759000114839506919519590242570855672418511135877275062730 | CO_2873602300214211161896264 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C9H8O4 | C9H8O4 | A9B8C4 | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.42857142857142855,
0.38095238095238093,
0.19047619047619047
]
| 3 | 21 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
7.65438666,
5.79983829,
6.39915382
],
[
6.40282613,
6.85813905,
4.15069102
],
[
8.34063368,
6.68219528,
5.59241816
],
[
7.702150080000001,
7.28138225,
4.5199390500000005
],
[
2.2108678700000004,
5.842652360000001,
4.59590978
],
[
6.35895857,
5.37657025,
6.10504245
],
[
5.82342298,
5.8151649,
4.8942704400000006
],
[
5.77389621,
3.9072612600000003,
7.9221746500000005
],
[
3.6232577800000003,
7.073316780000001,
5.97059738
],
[
5.8328641900000004,
3.14586785,
5.869472630000001
],
[
5.977858840000001,
4.07084269,
6.74852516
],
[
3.4844947600000005,
6.2066314600000005,
5.20547565
],
[
4.54484067,
5.3872686000000005,
4.515152560000001
],
[
5.5770168600000005,
2.29884914,
6.1667748300000005
],
[
8.32987922,
5.47500703,
7.1538709
],
[
5.85182362,
7.3102610100000005,
3.42821896
],
[
9.33705265,
6.9399149200000005,
5.996769840000001
],
[
8.18411883,
8.12670342,
4.073406520000001
],
[
2.0912324800000004,
4.75008297,
4.51653192
],
[
1.32704501,
6.34197747,
5.0328412600000005
],
[
2.30543842,
6.1725335,
3.60985274
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8621370388063328111981444561302541507216600060248772739924094489907544776704276870119504726917784584191832992000113816474476817950572093313781255145324560 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.4563997918434599, 0.3445596047557292, -0.452193292202125], [2.3811034617333204, -1.5495252785171552, 2.9434639343966387], [0.23983220028818572, 0.6242162853389928, 0.5797422713710166], [-0.7246921720849749, -0.1082361262453615, -0.1376239838023918], [-1.265329877266619, -1.3440187697722852, 0.7227610976672212], [1.3891406128538994, -1.4171863050255116, -0.40087951853215337], [-0.8160481287730526, 0.8924947835306818, -0.20926568983116162], [0.1283886696115315, -0.025921713264838112, 1.8174164114420206], [1.5392912397748693, 2.1088168450862192, 2.273477736320377], [0.6382313073195839, -0.1879202869474934, -4.243730836091908], [-0.8937755421440642, 2.21345033988642, 1.2743833986678428], [-0.08556440675662365, -2.4384580638613125, -2.425698343269295], [-0.6407957292645784, 1.2325665310923182, 1.2386531412468358], [-0.6553138655327415, -1.8770685962121934, 1.4320699357839368], [-0.3660080917528983, -1.0397479439388957, 1.334292048578334], [-1.5293174467318722, 1.3382698440196115, -2.3985912844365345], [-0.27930185024144605, 0.2601030402723757, -0.784238426073918], [0.18358013178713983, 0.4682305870685683, -0.7566980259463766], [-0.12247674642251745, 0.14493388330363902, 0.15969906404808898], [0.4746581021485671, -0.2543204936616706, 0.17357701736683784], [-0.05200166038915928, 0.6147618330921757, -2.1406166567032994]] | null | [] | null | null | null | -17,637.673187 | null | 4.295568 | 1.972335 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 3601150079402183833288965885723424511591077685394952378740587082678617135322396331973213959257738534381531972800443775424609944990864762477661187411443953 | PO_3601150079402183833288965 | null | null | null | [
"aspirin_10k_train_555"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 3717872104824336519445988748508145000088722534195603899078061015054462256273734913002839119547523816089224830773785034808338328643709593659040640078641471 | CO_3717872104824336519445988 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C10H8 | C5H4 | A5B4 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5555555555555556,
0.4444444444444444
]
| 2 | 18 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.6217023499999996,
3.23073365,
4.69593323
],
[
2.3383418199999997,
3.7468257099999995,
4.81346037
],
[
2.1980724699999996,
5.1656023,
4.64218626
],
[
3.35332551,
6.05829401,
4.523011149999999
],
[
4.71811777,
5.44710399,
4.5751007
],
[
5.844978149999999,
6.16939283,
4.30772908
],
[
7.093196689999999,
5.574142849999999,
4.6447159099999995
],
[
7.14212007,
4.1950609299999995,
5.06429616
],
[
5.96706457,
3.4622903199999997,
5.07136644
],
[
4.76647675,
4.048665359999999,
4.74975269
],
[
3.82793774,
2.2213825899999997,
4.76958311
],
[
1.4040265499999998,
3.11332162,
4.9104129599999995
],
[
1.1989668199999999,
5.601242559999999,
4.48655578
],
[
3.1896407399999998,
7.09461441,
4.30253093
],
[
5.9126998099999994,
7.206084649999999,
4.0669695699999995
],
[
7.97956993,
6.10042039,
4.426153429999999
],
[
8.10826762,
3.64837512,
5.3113646999999995
],
[
6.2916272399999995,
2.2751967499999997,
5.11350135
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5394432650208379601854957025959266231913948762841919235063643157343557269176043947610472295643544311953507162758729716041931715369608358484682983282584714 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.536128675719368, 1.7140373641834616, 0.9752148107544844], [-0.32014963986935246, 0.3996260539723302, -0.8797445145577809], [1.8501663606458136, 1.6085781416247336, -0.2112874423972226], [-0.7078717815968589, -3.89804126379197, 0.08073200484681178], [-4.405017526382753, 1.4136695784830524, -0.5789137322705645], [3.5520938141030642, -0.590516646734332, 1.512568849401488], [-1.7150573566641167, -1.4439793550405629, -0.302400770713323], [0.9015893535184809, 0.8200059549481103, -0.08997443671196485], [3.7701722064376693, -3.34376534989237, -0.3623553287306618], [-0.8038080743582539, -0.6112634937893855, 0.12584507227503977], [0.1280460560494733, -2.375202490099963, 0.18285465200264345], [1.1631814250719412, 0.5691648041392822, -0.1973885448593527], [0.244060200797727, -0.08360788364594554, 0.3594283503082324], [0.08269259039345166, 0.6276883727058192, -0.05770967456653189], [-0.5575148900219943, 0.8471107551325815, -0.36362031940519984], [1.2440708287584148, 0.7217376793780018, -0.00434405797577418], [-1.0138425259924753, 0.9663048764381721, -0.3407894877131999], [-1.8698362156404105, 2.6554104244180095, 0.15168688177022893]] | null | [] | null | null | null | -10,489.431454 | null | 5.052353 | 2.224743 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 469229025965366021856158182805892596627250470145585845587272140400446618266465399931561460168127958205948986685328511384311033649493633696736515911972896 | PO_4692290259653660218561581 | null | null | null | [
"naphthalene_10k_test_39"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 9469647904190389585274020364960149556905621840855345574626642930064944289979489206930857032165909607466511993983309790927468395983232887158012841408204780 | CO_9469647904190389585274020 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
5.87796,
10.602937769470214,
8.631977769470215
],
[
5.21088,
9.943937769470214,
8.202227769470216
],
[
5.887797769470215,
10.464847769470214,
9.644077769470215
],
[
6.186797769470215,
10.197277769470215,
5.89834
],
[
6.653057769470215,
9.327617769470216,
5.59891
],
[
6.28189,
10.436527769470215,
6.864497769470215
],
[
4.96455,
0.599825,
7.342727769470215
],
[
5.66943,
0.993506,
6.741117769470215
],
[
5.42172,
0.0737345,
8.100267769470214
],
[
2.0135,
0.00885173,
10.831687769470214
],
[
1.70317,
11.596543769470214,
11.253467769470214
],
[
3.03223,
0.0624993,
10.850057769470215
],
[
8.608807769470214,
7.877697769470215,
11.365297769470216
],
[
8.351707769470215,
7.126107769470215,
11.974128769470214
],
[
8.920597769470215,
7.591447769470215,
10.414497769470215
],
[
2.07604,
11.054967769470215,
4.30624
],
[
1.17918,
10.603517769470216,
4.2098
],
[
2.44325,
11.062167769470214,
5.29576
],
[
9.462197769470215,
0.164807,
6.05713
],
[
8.661077769470214,
0.810534,
5.82808
],
[
10.009717769470214,
0.626471,
6.801007769470215
],
[
11.841131769470215,
7.550257769470215,
6.9289977694702145
],
[
12.168274769470214,
6.755247769470214,
7.521907769470215
],
[
10.888427769470216,
7.4550877694702145,
6.639547769470215
],
[
9.027967769470216,
3.66965,
2.61421
],
[
9.505577769470214,
2.83044,
2.33096
],
[
9.611897769470215,
4.22469,
3.24253
],
[
12.364228969470215,
0.439431,
5.05431
],
[
11.375687769470215,
0.233864,
4.9035
],
[
0.501034,
12.097018769470214,
5.20328
],
[
9.607607769470215,
11.428837769470215,
3.14503
],
[
9.289907769470215,
11.663571769470215,
4.04088
],
[
8.822227769470215,
11.439057769470216,
2.52481
],
[
8.012747769470215,
4.70682,
6.04649
],
[
8.746177769470215,
4.76241,
5.36221
],
[
7.130157769470215,
4.81698,
5.6007
],
[
10.963797769470215,
5.25194,
0.0902993
],
[
10.068887769470216,
5.47867,
0.463871
],
[
11.623576769470215,
6.05,
0.260739
],
[
6.812767769470215,
9.315157769470215,
1.63461
],
[
7.1128377694702145,
8.406707769470215,
1.29033
],
[
6.2108577694702145,
9.724607769470214,
0.88086
],
[
6.902007769470215,
7.7415677694702145,
4.46338
],
[
6.571367769470215,
8.102397769470215,
3.58405
],
[
6.764097769470215,
6.782117769470215,
4.45202
],
[
5.90171,
4.65511,
4.4123
],
[
4.91031,
4.96734,
4.26595
],
[
6.09018,
3.76853,
3.94107
],
[
1.40804,
9.139447769470214,
7.929807769470215
],
[
0.701028,
8.589737769470215,
7.448317769470215
],
[
0.900829,
9.981997769470215,
8.340157769470215
],
[
11.135377769470214,
8.860647769470216,
0.311412
],
[
10.213227769470215,
8.495967769470216,
0.573051
],
[
11.976392769470214,
8.298657769470214,
0.537334
],
[
2.35148,
6.457657769470215,
9.853797769470216
],
[
3.20736,
5.92186,
9.714207769470214
],
[
1.65145,
6.129497769470214,
9.213347769470214
],
[
9.855887769470215,
2.04402,
10.613317769470214
],
[
9.421397769470214,
1.22569,
11.077857769470215
],
[
10.747597769470215,
2.21776,
11.057647769470215
],
[
7.020147769470215,
10.232357769470216,
11.414497769470215
],
[
7.605017769470215,
10.944267769470216,
11.877535769470215
],
[
7.491627769470215,
9.348487769470214,
11.292767769470215
],
[
1.99014,
7.259417769470215,
2.62447
],
[
1.09294,
7.135557769470215,
3.1212
],
[
2.58675,
7.977037769470215,
3.0648
],
[
6.631397769470214,
2.35042,
3.17796
],
[
7.461827769470215,
2.6925,
2.6848
],
[
5.95951,
1.87127,
2.54294
],
[
3.9407,
7.993407769470215,
8.115087769470215
],
[
2.95976,
8.280897769470215,
8.349127769470215
],
[
4.29703,
7.621507769470215,
8.981437769470215
],
[
2.26999,
4.2497,
6.31268
],
[
2.70579,
5.14412,
6.12173
],
[
2.72751,
3.7374,
7.067197769470215
],
[
5.02685,
0.699308,
10.973027769470214
],
[
5.36903,
0.0602904,
11.725077769470214
],
[
5.87363,
1.17682,
10.582607769470215
],
[
4.49745,
3.63605,
10.531497769470215
],
[
4.85003,
2.70639,
10.570837769470215
],
[
3.97773,
3.85009,
11.412467769470215
],
[
5.31211,
6.15628,
9.835237769470215
],
[
6.16198,
6.173317769470215,
9.273087769470216
],
[
5.01026,
5.19345,
10.114917769470214
],
[
0.319699,
1.84752,
1.68024
],
[
0.484674,
2.47049,
2.44592
],
[
1.04328,
1.16724,
1.79799
],
[
3.35219,
2.22635,
2.52816
],
[
3.16531,
1.25173,
2.40379
],
[
2.75241,
2.57568,
3.22931
],
[
7.879257769470215,
4.79833,
11.673123769470214
],
[
8.425287769470215,
4.16194,
12.201424769470215
],
[
7.787557769470215,
4.50948,
10.698127769470215
],
[
12.183766769470214,
7.209407769470215,
4.03575
],
[
11.911065769470214,
8.173837769470214,
3.9852
],
[
0.112487,
6.997507769470215,
4.97585
],
[
7.298987769470215,
2.21361,
9.782987769470214
],
[
8.250607769470214,
2.25214,
10.078367769470216
],
[
7.098557769470215,
2.43073,
8.795607769470216
],
[
0.203738,
5.34529,
8.195237769470214
],
[
0.779613,
5.17457,
7.360497769470215
],
[
0.191478,
4.42185,
8.656707769470215
],
[
10.290817769470214,
9.953147769470215,
9.838167769470214
],
[
11.163667769470216,
10.405447769470214,
9.490187769470214
],
[
10.454067769470214,
9.397007769470214,
10.714287769470214
],
[
9.914697769470216,
1.20217,
1.84114
],
[
9.822167769470216,
0.441678,
2.51466
],
[
10.867787769470215,
1.56073,
1.794
],
[
7.334127769470215,
1.84992,
5.79667
],
[
7.739727769470215,
2.78826,
6.00036
],
[
6.8905677694702145,
1.9057,
4.83852
],
[
5.37483,
12.236233769470214,
1.20887
],
[
4.38972,
12.349154969470215,
1.1661
],
[
5.71149,
12.018350769470215,
2.1459
],
[
0.958646,
2.96731,
4.11574
],
[
1.23119,
3.67374,
4.84569
],
[
0.563676,
2.16325,
4.58832
],
[
0.63066,
2.74092,
9.051567769470214
],
[
1.59806,
2.53663,
8.764547769470216
],
[
0.463907,
2.40989,
9.980837769470215
],
[
7.815737769470215,
5.65123,
8.736277769470215
],
[
7.989087769470215,
5.17475,
7.843517769470215
],
[
8.695457769470215,
5.98431,
9.114567769470215
],
[
0.730963,
7.073837769470215,
0.16279
],
[
1.16384,
6.9388277694702145,
1.09427
],
[
1.33678,
6.9304277694702145,
11.820527769470214
],
[
8.272807769470216,
9.309937769470215,
8.225297769470215
],
[
7.376627769470215,
9.805767769470215,
8.497687769470215
],
[
9.040247769470215,
9.384067769470215,
8.881617769470214
],
[
12.335987769470215,
3.02317,
11.809288769470214
],
[
11.822400769470216,
3.87166,
12.081639769470215
],
[
0.0680178,
2.54554,
0.27778
],
[
7.697267769470215,
0.666807,
0.0998765
],
[
6.814217769470215,
0.320415,
0.593342
],
[
8.441847769470215,
0.975818,
0.727192
],
[
3.74065,
6.543207769470214,
5.9023
],
[
3.65498,
7.267447769470214,
5.18896
],
[
4.00238,
7.011217769470215,
6.806717769470215
],
[
11.865907769470216,
9.930957769470215,
4.20774
],
[
11.347637769470214,
9.919127769470215,
5.10169
],
[
11.365757769470214,
10.528507769470215,
3.54838
],
[
2.75059,
3.5982,
0.309257
],
[
1.85871,
3.1923,
12.437271149470215
],
[
2.88236,
3.17308,
1.24707
],
[
6.289377769470215,
6.7817577694702145,
0.48585
],
[
5.41876,
6.3897477694702145,
0.844365
],
[
6.488067769470215,
6.47673,
11.972583769470216
],
[
9.011677769470214,
8.048627769470215,
5.95818
],
[
8.655137769470215,
8.485487769470215,
6.816987769470215
],
[
8.271947769470215,
7.773037769470215,
5.3446
],
[
8.770727769470215,
6.482877769470215,
1.5804
],
[
7.8149777694702145,
6.207397769470215,
1.41105
],
[
9.012387769470216,
6.30671,
2.55239
],
[
6.5980577694702145,
11.145147769470215,
3.34897
],
[
6.808607769470215,
10.315867769470215,
2.77342
],
[
6.473257769470215,
10.838477769470215,
4.34213
],
[
3.30386,
2.68037,
8.207877769470215
],
[
3.72347,
2.95643,
9.089747769470215
],
[
3.83515,
1.9587,
7.744047769470215
],
[
2.41659,
12.080248769470215,
1.828
],
[
2.46563,
11.521347769470214,
2.66835
],
[
1.89019,
11.512183769470214,
1.12395
],
[
0.198754,
11.274927769470215,
8.835267769470214
],
[
0.732714,
11.741795769470215,
9.567607769470214
],
[
12.121049769470215,
11.953740769470215,
8.297417769470215
],
[
4.09184,
5.60191,
1.37994
],
[
3.77213,
4.7852,
0.922653
],
[
3.31124,
6.0726,
1.8001
],
[
1.21182,
10.373057769470215,
0.00299072
],
[
0.292891,
10.019147769470216,
0.334482
],
[
1.88564,
9.625627769470215,
12.193280769470215
],
[
3.83001,
8.840617769470215,
4.48125
],
[
3.50583,
9.581537769470215,
3.87771
],
[
4.44378,
9.234677769470215,
5.18175
],
[
3.22456,
8.613917769470214,
11.511255769470214
],
[
2.87907,
7.829727769470215,
10.964497769470215
],
[
3.92685,
8.387497769470215,
12.199392769470215
],
[
10.839757769470214,
1.13791,
8.162767769470214
],
[
11.701142769470215,
1.63656,
8.131427769470214
],
[
10.357077769470216,
1.33241,
9.081017769470215
],
[
9.823687769470215,
6.20654,
4.15498
],
[
9.401017769470215,
6.878277769470214,
4.78905
],
[
10.801547769470215,
6.453667769470215,
3.8943
],
[
10.311727769470215,
5.99997,
10.022827769470215
],
[
11.017637769470214,
5.73692,
9.324627769470215
],
[
10.438617769470214,
5.59746,
10.946757769470215
],
[
3.14333,
11.032337769470216,
6.752247769470215
],
[
3.83036,
11.729660769470215,
6.964617769470215
],
[
2.82192,
10.460527769470215,
7.535007769470215
],
[
10.923107769470215,
10.325387769470215,
6.6012477694702145
],
[
10.342367769470215,
11.150897769470214,
6.621887769470215
],
[
10.409257769470216,
9.499217769470215,
6.788837769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4679605072088252802889824393940100989746787519292478052656911560641540127929485640300951527794427758522202878364213115118995593636715366970125151952472231 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.0155451828493027, -1.284346580215884, -0.16999790117482175], [0.634690804890783, 0.7607460716410557, 0.4976036967076198], [0.24540426668609383, 0.3117891530633307, -0.039017506977292796], [0.011621377141538871, -1.1538117960913283, -2.9534242939881667], [-0.4018695155182971, 0.7916430332013329, 0.8841951525811214], [0.4865935373530172, 0.14870653393765623, 1.701019751506037], [0.16707038696438764, -0.6413081751842543, 1.474832310806521], [0.6692173463564568, 0.40034873454718284, -0.8151767609750344], [-0.6260743469791661, 0.2647056527779946, -0.6911943009090862], [0.7780613793617837, 1.0703184490202302, -0.9396058718537136], [-0.5848653889851573, -1.2611380836165011, 0.9730786643145948], [-0.2112519578916694, 0.3102128659717994, -0.09036439768053799], [0.6543694591448935, 1.5505071004469977, -2.772465668597239], [-0.18463373766072924, -1.4863324851304305, 0.6436671853019793], [-0.5464230641806863, 0.06716153842151001, 2.30320478462758], [1.8814883619276581, 0.45394900028273427, 1.8817745653610587], [-0.9693406740177585, -0.6565550126363152, 0.358443781840132], [-0.9739459474461114, -0.21305243767269774, -2.3264956731244566], [-1.6872776502871574, 2.8336394842787587, -0.3468456045223612], [1.8378206562558002, -2.1732554166167977, 0.6372362808817841], [-0.19489196254030697, -0.747003970422176, -0.33318762976723854], [2.3225798897856595, -1.4573522192908053, 1.2152111053870425], [-0.9202871400991826, 1.4152326140087041, -1.006187197860239], [-1.556187804958431, -0.16087494991439916, -0.299695757077464], [-7.040691189964493E-4, 1.1045240957272429, 0.8905219830255346], [0.364971821971057, -1.1137086240900032, -0.4978378631531292], [-0.45683271669502684, -0.03785001378980179, -0.44488589155838637], [-1.9078884604510218, 3.0848350340755544, -0.6762336668904257], [0.5788160891428293, -0.3755405342117177, 0.3759264752052425], [1.247859978872983, -2.2798575227271543, 0.3972729149212594], [1.8349369398435074, -0.6313430920031292, -1.8329378522253619], [-0.9203478499183887, 0.6166860070804995, 3.5541739735270497], [-1.0675951799872683, -0.43797798141585703, -1.0646507537557697], [1.7588892184564786, -0.6613207334439987, 1.9023031570840552], [0.8715935286801858, 0.29078529018426297, -0.6041927935710036], [-2.4601700221851024, 0.22398627611172686, -1.145295075739836], [3.507774325990914, 1.641732276635566, -0.1110499676503392], [-2.067082615656542, 0.5174297890940881, 0.9980867734118745], [-1.41174179940435, -2.118816054451504, -0.665973707444585], [-1.8065941271055466, 0.2882311413619467, -2.5803798006289536], [0.2068691425865505, -0.35712160870613496, 0.17643877935102936], [1.752193792681171, -0.6720620350278311, 2.08755483397599], [0.5977879076447539, 3.50335118202018, 0.09838416479767152], [-0.24098285728162244, 0.7596402856483723, -0.7662836744357889], [-0.7582136048970275, -4.455797180635996, 0.35347251493027915], [-2.934955499702522, 1.278661539288793, -0.3768757165926874], [2.943819133306621, -0.9370864143566581, 0.5207818383973994], [-0.04322716920520439, -0.04258663724842285, -0.17209412450369724], [-1.8327557227677431, 2.9328219831989912, 1.8070537871652503], [-0.10010225268120579, -0.3831227569890011, -0.30364232896743004], [1.972800266429378, -2.714760985441785, -1.3981384634865128], [0.7077160445644765, 0.45619092717770454, 0.26339041790904977], [1.0395298978513927, -0.35594340457196977, -0.08984619600945684], [-1.807244589454184, -0.02866778372734006, -0.42150220376643716], [1.0161089168847883, -0.14044306026056655, 0.9756067946429656], [-0.02319509707500091, 0.3506035423312224, 0.20993498845646152], [-1.2055799262115512, -0.1826992626358816, -0.6621056246780211], [-0.9506160312083163, -2.1919843958418976, 0.9039735443953562], [0.3227477090716081, 1.3975617202040542, -0.8232424940981383], [0.7503820382194331, 0.6376395675379393, 0.11337602100906657], [-0.33443088013626754, 1.949791244950244, 0.48328485220628153], [-0.6188889062345515, -1.0403104526697577, -0.787402018688217], [0.886246277187158, -0.8522227599377638, 0.01979131433289449], [0.3170114984397577, 0.582675499078078, 0.36328365535556], [0.7833214515544316, 0.2684475458489228, -0.15644009762138927], [-0.8465117005167273, -1.0805046893998922, -0.28406558048127273], [-1.301817998900285, -1.1769942741967656, -1.3712526864094998], [-0.29580295674165197, 0.0897520957896873, 0.18639692426710236], [1.447139960417198, 1.1702771663431701, 1.3022212855564401], [-2.8339560426217623, 1.3697826415015792, 0.9599133063781735], [2.083669405546796, -0.3384468346767549, -1.5236993788518214], [1.1364357785513943, -0.697317319817593, 0.4479734195065853], [-1.3965600081871525, -0.1596572843977499, -0.3664414332374118], [0.9151528239606045, 0.6725693956597683, -0.03496703456817105], [0.2784147972378767, -0.2192344318341477, 0.12969265220385318], [3.49145639387143, -0.2753437476691766, 0.7019876394808096], [-1.2435539181250033, 1.4640866728070312, -1.6454269027758264], [-2.0802002730207296, -1.0724866568490217, 0.7308941862542562], [-2.0486441762805003, 2.440343929798634, 1.7961910659430058], [0.8598114873385335, -1.9551684003656467, 0.22987686314098726], [0.9267483994289808, -0.6179956046090895, -1.8569312400587672], [-1.478088958965366, -1.540017310971305, 0.8512167115052046], [0.36219217953454647, -0.49389606132038655, 0.0298739577424967], [1.2006841129341403, 1.8454614206444606, -0.7508070069538761], [-0.6560996889922691, 0.06613424155222866, -0.6046177623054467], [-0.32423423235902743, 1.6035718188488377, 1.4839431201031026], [0.8962200331995983, -1.8056574613235088, -0.59574979228569], [1.5610922910671572, 0.45888384130106347, -1.5089382199534096], [-0.1524128684001922, -1.7871626485439183, -0.4325145313288685], [-1.63237862806216, 1.2361559930131671, 2.2062555397710026], [-1.0213212885052028, 1.193004320804561, -1.592522631753317], [1.02968623430868, -1.4186106818059612, 1.0618667749036015], [-0.04542265308848195, 0.15190594140982075, 0.4009671074199541], [1.4621526314237494, -1.9939706476696968, 1.23683247385575], [-0.3400920707772418, 1.8995191782318872, -0.036165403035144046], [-0.6071415562181598, 0.4335756522402791, -1.1275244443750618], [-3.6680872764360903, -0.050110752055894665, -1.6142567470291216], [2.2749487002027706, 0.23016436749908503, 0.06214907556291011], [0.9817254771358147, -0.19719633382074647, 1.3923450121679821], [1.083696291323873, -1.92129232124861, -0.627435981495647], [-0.4918275910517195, 0.6049603391423957, 0.5180455601174648], [-0.3266895109043508, 0.8745726462369452, 0.12386884597571954], [2.357804594172204, -0.7863699517617122, 1.9331654273190717], [-1.7312966056272798, -0.9940105426937467, 0.6815848038118828], [-0.37142267390327716, 1.6759075684329756, -2.416060002116171], [-0.16746196529826735, 1.1484866776638167, -0.39284890366739345], [0.35527212742817593, -0.39210087196646043, -0.04385417154513428], [0.2619524624769953, -0.4175534636686423, -0.07020093215590975], [-0.4797766919392971, 2.662923472671041, -2.791463505593109], [-0.8878594238117787, -1.9891442170428073, -0.04174233711989148], [1.3099401054269373, -0.506133426306085, 2.8091820999699917], [2.4074045164636355, 0.14975247739426517, -0.5497707770683402], [-2.405318700532338, 0.1545546240934723, 0.17440933682328064], [0.006052899067323721, -0.4172611892533213, 0.4414384411106081], [0.9045719697561027, 2.5680947350710217, 1.9566644637675124], [-0.41541170797536225, -1.9602636887633065, -2.0646238679786926], [-0.26131674394159365, -0.89054800151948, 0.15868202451635954], [0.9379753795664625, 0.21920060779201855, -1.896674489560513], [-0.660288666517494, 0.22418011389162085, 0.10064257007214061], [-0.25576179548423017, -0.29790438376931655, 1.7223982806979201], [0.033127266861285004, -0.5851689380811881, -0.9377325402896379], [-0.42874835433025793, 0.423183432116882, 0.379289365547698], [0.3860858298078274, 0.0891805562060179, 0.4352807308768406], [-1.1358026618653871, -0.018825030831915324, 2.531946374149412], [0.07501478717739236, 0.23705319741272096, -1.4518016072490993], [1.0875383555964913, -0.35057795747884263, -0.885361648393011], [-3.9294126932089997, 0.700404847765792, -0.8100727997460596], [3.427025930031066, -1.3991011477624964, -0.4520539866403706], [0.5177897115936675, 0.8249813967768289, 1.063367174721125], [-0.3421453635911072, -0.19815901809672984, 2.7583983362040407], [0.18939685661901812, -0.029899022224997525, -0.9585386626147198], [-0.03587854913939494, 0.059859448095706425, -1.9254075797076562], [-3.0158816887043307, -1.515282396060453, 1.8102844168301495], [3.613526494632385, 1.5303991410427866, -1.8024962143091308], [-0.3069293320358778, -0.15821152341751182, 0.10952962032079068], [0.4615377276835041, 0.9113064232723286, 2.037824819214831], [0.07149838772065852, 0.07713832992491063, -0.06179305583742257], [-0.7655681658522877, -1.1455812791732363, -2.0530586474199195], [-0.5672812234936593, 0.16749709026509374, -0.17079883714677727], [0.8689699972073484, 0.1329792216307351, -0.32175900630167925], [0.0011573676569305463, -0.2546542749252836, 0.01756027184122474], [-1.7324891199331152, -1.8290741058744555, 1.3456634976141042], [1.0225615033832716, 0.9441981360350938, -0.6118248851283492], [0.8351719735721483, 0.6794773058022976, -1.21874962056363], [0.39188318390044974, 0.615745004882804, -0.4150660956474529], [-0.3100250991738261, -0.4697118711980475, 0.03260932537514332], [-0.2717492927306062, -0.17320771604456447, 0.4725739055320522], [2.2981355147238656, 0.43248677826866, 1.7060673393314634], [-0.08231340837066987, -0.0894789016032596, -0.13458282814090922], [-2.071943737608692, -0.010700322455868298, -1.0074404219852804], [1.0274356345823945, 0.2503347712887654, 0.25562823388197664], [-0.9474894755191989, -0.14347768393774296, -0.555499182152007], [0.29118684227415514, 0.02441454052206975, 0.1909557980479191], [-0.034756631680465146, -0.7214581457833561, 2.7885450978555557], [-0.24318835828506905, 0.5127464601838987, -0.21316995453701823], [0.09752728906373316, 1.0623958176138266, -1.971490668900788], [-1.0438663135089754, 0.7595752394135085, 0.11747653565487683], [0.3571424235012914, 0.1861081189843074, 0.4115596699467315], [0.6926296544917461, -0.9942837368801744, -0.3380600264000985], [-1.2630677885841255, -1.103661149011384, -2.499041652139674], [0.07507376243033548, -0.0029516984005564487, 1.369639539784879], [1.200042323416818, 1.5041291349891504, 1.0580767476188742], [0.2999464019024723, 0.0415336687984486, 0.9752858998843045], [0.16561682043596587, 0.007047195813450867, -0.04589141962106666], [-0.4797246549514061, 0.2780852296479004, -0.5132017838279449], [1.6544162924339954, 2.1568854475094232, 0.9706502715463485], [-0.9301177943949226, -2.459320084716216, -1.4113601948264827], [-0.8988695831663813, 0.7933906087113386, 0.73266344384255], [-0.45894455112026966, -1.1704115952285552, 0.5942190375585633], [1.5752940523457408, 0.3341312338143285, -0.9352737926117886], [-1.1031884797047076, 0.8125879208274576, 0.1800644564823343], [-0.0016938559928397104, -0.6373186727792781, -0.6408571879558657], [-0.3664084764784142, 0.5700131653579364, -0.1004170764579463], [0.3588748215564957, 0.18645676680317702, 0.6251983910163345], [-0.7269610572528286, 0.9856195783963241, 0.07458678295198894], [0.26449013291981277, -0.45916137190314876, -0.21667551295460813], [0.43718875376617694, -0.5820467188077285, 0.05330799132023042], [-3.034315791664715, -0.4353110857864437, 2.9512604225750327], [1.8225174454001905, 1.1815995476251187, -0.12486535429383205], [1.3387165597306565, -0.49916046992869195, -2.859749042953064], [0.7140992484124382, -1.0937741213120953, -1.1303864787090663], [0.41912844983547637, 0.4802580340772888, 0.37859683996718196], [-1.4448720150282819, 0.017307372080074518, 0.7622638171212097], [-0.2090997948008111, 0.3338055689984441, -1.8963492583861943], [-0.2792872840681823, 0.07198233170804474, 1.0463467432651128], [0.5776105655900214, -0.2902536456246433, 0.29237111739024096], [-1.444312617408454, -1.3314964276607812, -0.9152699071833592], [1.1651471866202496, 1.1984812137800882, 0.8256492047880967], [0.15112842208241617, 0.26666614629678775, -0.16005493371355026], [1.519918024398409, 1.220692334778227, -0.5686341851788251], [-0.7477324882526499, 0.7302350510743036, 0.0320044387550671], [-1.265465826442769, -1.8144256937831411, 0.6377002773571454]] | null | [] | null | null | null | -26.305576 | null | 4.533647 | 1.836333 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 5057695529745319773432622092000735830955913104646573102159706177141651124891018350602553489186379265153448971640376549433196751885784636878624183859816196 | PO_5057695529745319773432622 | null | null | null | [
"water_10k_train_3959",
"water_90k_train_53726"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 10387338297008120128225067569801547969994698287355687762701309386490639705916510311081024574189597757576512793872348660680835486163359249446260730277676218 | CO_1038733829700812012822506 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
]
| 3 | 9 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
3.5284903,
3.22878093,
2.8701587799999997
],
[
3.93172969,
4.68468134,
3.5776534
],
[
2.70171505,
2.34389039,
3.66156814
],
[
2.8966790199999997,
3.29301844,
2.0461433199999997
],
[
4.46720708,
2.74806202,
2.3935688699999997
],
[
4.76121178,
4.60435612,
4.30388895
],
[
4.37178371,
5.22012886,
2.7712104699999998
],
[
3.12931949,
5.42596973,
3.8522464
],
[
3.22095295,
1.8341153399999999,
4.308925009999999
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5596129351880421027139376366796034131549514782994419762713866727999081828514402543930623995040587037417605847214684099388165519612775637629668348945178443 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.5486085837179735, 0.5236561396273804, 2.1386742337770355], [-0.7012918301040045, -1.4707991573260273, -0.9436590433823694], [0.5943236186694836, -0.03475134381444998, 0.14535392845651357], [-1.2270309543757034, 1.2260109618950485, -1.8480363763479748], [-0.8176489723236944, 0.43375380238390115, 1.2001011529011487], [-0.6024295589128086, -0.2009545185711337, 0.2110034444908441], [0.8463307608826687, 0.583158700976821, -1.2482907976489688], [0.17653769857097756, -1.299210422271484, 0.3613753359551302], [0.1837256455817128, 0.23634825764987086, -0.020997745205442026]] | null | [] | null | null | null | -4,214.676761 | null | 2.691901 | 1.4649 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 603268029315382576418351592573846023912944872377139187151441120526075956385321582678543081338366473362702472425253697747337953678682217969374980525895173 | PO_6032680293153825764183515 | null | null | null | [
"ethanol_10k_test_7649"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 9982755486111516946725538841585842758402616307352315480496399635987063818917695012044905142971180490560616401063208283587138345339726587287114854669307826 | CO_9982755486111516946725538 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
H64O128 | HO2 | A2B | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8
]
| [
"H",
"O"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 192 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
]
| [
[
6.261377769470215,
10.345477769470214,
3.7181
],
[
6.32453,
9.522927769470215,
4.31299
],
[
5.28858,
10.484577769470215,
3.43426
],
[
1.56839,
9.122357769470215,
6.620387769470215
],
[
2.28031,
9.525697769470215,
7.274667769470215
],
[
1.71629,
9.251847769470215,
5.58781
],
[
8.490747769470214,
12.393474369470216,
10.864477769470215
],
[
8.104317769470214,
11.797546769470214,
11.584587769470215
],
[
9.469687769470214,
12.061004769470214,
10.682657769470215
],
[
3.11674,
0.0851073,
10.282627769470215
],
[
3.4634,
12.000222769470215,
9.472037769470216
],
[
2.58665,
0.932343,
10.066047769470215
],
[
7.894867769470215,
10.212067769470215,
12.438961399470214
],
[
6.8968577694702144,
10.123127769470216,
12.368451969470215
],
[
8.193507769470216,
10.306867769470214,
0.956383
],
[
0.391578,
5.65339,
1.80222
],
[
0.338087,
5.38335,
0.848342
],
[
11.929597769470215,
5.86937,
2.13202
],
[
4.55268,
0.933962,
6.8295477694702145
],
[
5.53957,
0.728163,
6.985047769470214
],
[
4.4853,
1.19705,
5.8498
],
[
9.275947769470214,
2.55798,
10.021747769470215
],
[
9.264337769470215,
1.68411,
10.559937769470215
],
[
8.754607769470216,
3.28619,
10.531787769470215
],
[
4.73362,
3.45596,
11.414367769470214
],
[
4.70739,
3.02875,
10.453627769470215
],
[
4.65235,
4.47796,
11.361747769470215
],
[
1.10563,
6.5876877694702145,
7.092807769470215
],
[
1.17175,
7.569047769470215,
6.869497769470215
],
[
1.09574,
6.04885,
6.261027769470215
],
[
7.993207769470215,
10.618237769470214,
6.510727769470215
],
[
7.404017769470215,
10.139267769470216,
5.85749
],
[
8.905807769470215,
10.740677769470215,
6.11781
],
[
8.512177769470215,
10.186657769470216,
2.42687
],
[
8.861587769470216,
9.397417769470215,
2.86888
],
[
7.582957769470215,
10.429217769470215,
2.796
],
[
2.61965,
4.46961,
2.6778
],
[
3.35472,
3.93549,
2.20548
],
[
1.92401,
4.84262,
2.02455
],
[
0.554351,
7.193487769470215,
9.937037769470216
],
[
1.19757,
7.4403777694702145,
10.675217769470216
],
[
0.95464,
6.571027769470215,
9.218447769470215
],
[
5.33422,
9.835047769470215,
12.381474869470216
],
[
4.67915,
10.544517769470215,
0.219248
],
[
5.30835,
8.981577769470215,
0.492179
],
[
1.88472,
8.235727769470214,
1.5753
],
[
1.31169,
8.889087769470216,
1.09079
],
[
1.2996,
7.479967769470215,
1.91389
],
[
11.830734769470215,
7.596127769470215,
4.19521
],
[
11.009867769470215,
7.518107769470215,
4.78585
],
[
11.929689769470215,
8.540677769470214,
3.8965
],
[
10.324477769470215,
3.89195,
5.21829
],
[
10.184527769470215,
2.94382,
5.51351
],
[
10.254617769470215,
4.07853,
4.20041
],
[
10.877277769470215,
11.813674769470214,
9.663117769470215
],
[
11.428127769470215,
11.323057769470214,
8.982927769470216
],
[
11.565590769470214,
12.214051769470215,
10.310227769470215
],
[
11.521439769470215,
4.65311,
7.419677769470215
],
[
11.239077769470216,
4.23772,
6.537297769470215
],
[
12.291084769470215,
5.34409,
7.2263877694702146
],
[
4.43612,
7.220867769470215,
1.5187
],
[
4.72252,
6.705007769470215,
2.37145
],
[
3.52695,
7.7333577694702145,
1.62657
],
[
11.994394769470215,
10.766157769470215,
7.355137769470215
],
[
11.422507769470215,
10.552607769470216,
6.547957769470215
],
[
0.428521,
10.266107769470215,
7.240287769470215
],
[
7.098647769470215,
2.19572,
2.99034
],
[
7.999947769470215,
1.81136,
2.93393
],
[
6.578907769470215,
1.77795,
3.7254
],
[
8.615797769470214,
7.587887769470215,
3.52237
],
[
9.110567769470215,
7.2911877694702145,
4.36474
],
[
7.595737769470215,
7.605797769470215,
3.64352
],
[
12.095064769470214,
9.718027769470215,
0.385387
],
[
0.187944,
9.949087769470214,
12.032623769470215
],
[
11.295877769470215,
9.149747769470215,
0.155402
],
[
10.849267769470215,
8.395907769470215,
9.055627769470215
],
[
11.813513769470214,
8.145887769470214,
9.380957769470214
],
[
10.767607769470215,
9.296497769470214,
8.553447769470214
],
[
11.717170769470215,
4.16737,
10.157997769470215
],
[
11.860155769470214,
4.71858,
9.320367769470215
],
[
10.873777769470214,
3.62508,
10.014557769470215
],
[
0.468927,
0.354223,
11.341637769470214
],
[
0.118385,
1.00806,
12.081889769470214
],
[
1.43651,
0.160113,
11.565893769470215
],
[
7.076857769470215,
6.903077769470215,
7.762747769470215
],
[
7.972697769470215,
6.602027769470215,
8.081967769470214
],
[
6.394987769470215,
6.12666,
7.779847769470215
],
[
3.62179,
10.911207769470215,
7.822017769470214
],
[
4.49067,
10.444897769470215,
7.604317769470215
],
[
3.58021,
11.888951769470214,
7.541637769470215
],
[
11.497985769470215,
2.41517,
0.410679
],
[
11.817495769470215,
2.99992,
12.112192769470214
],
[
11.123277769470215,
2.95899,
1.14436
],
[
5.75948,
9.353357769470215,
8.209797769470214
],
[
6.281007769470214,
8.493357769470215,
8.273447769470215
],
[
6.389807769470215,
10.182177769470215,
8.206217769470214
],
[
10.159297769470214,
6.422277769470215,
1.20618
],
[
10.113527769470215,
6.891347769470215,
0.330384
],
[
9.759547769470215,
6.995167769470215,
1.93679
],
[
5.02392,
5.73447,
3.97449
],
[
4.30124,
5.3577,
3.37172
],
[
5.63976,
5.03999,
4.44781
],
[
1.94342,
9.841257769470214,
3.76508
],
[
2.06301,
10.805137769470214,
3.40853
],
[
2.09389,
9.180047769470214,
2.9816
],
[
4.19812,
1.54418,
4.25499
],
[
3.48367,
0.979504,
3.79061
],
[
4.12737,
2.49003,
3.92055
],
[
6.949857769470215,
0.396087,
8.062357769470214
],
[
7.676797769470215,
12.438150639470216,
7.451657769470215
],
[
7.162517769470215,
0.502932,
9.069907769470214
],
[
2.36321,
12.081140769470215,
2.43038
],
[
1.38701,
12.419656069470214,
2.43428
],
[
2.82247,
12.294953769470215,
1.53792
],
[
4.55982,
6.22108,
11.404497769470215
],
[
4.36007,
6.681497769470215,
12.303815769470216
],
[
4.35416,
6.893157769470215,
10.651877769470214
],
[
4.22836,
12.310229769470215,
0.358017
],
[
4.01241,
12.271668769470216,
11.815491769470215
],
[
4.67705,
0.667463,
0.671257
],
[
7.868357769470215,
4.6782,
11.075497769470214
],
[
7.039527769470215,
4.70865,
11.602289769470215
],
[
8.328987769470215,
5.59412,
11.011077769470216
],
[
6.291287769470215,
7.962507769470215,
5.19283
],
[
6.675077769470215,
7.718137769470215,
6.11983
],
[
5.84828,
7.1201577694702145,
4.77003
],
[
2.60325,
4.99013,
8.695617769470214
],
[
2.17308,
5.558,
7.9883777694702145
],
[
3.58728,
4.70881,
8.544997769470214
],
[
12.145929769470214,
0.557193,
2.28063
],
[
12.318921769470215,
1.04948,
3.08725
],
[
11.635901769470214,
1.17686,
1.64117
],
[
3.97762,
8.481547769470215,
10.175957769470216
],
[
4.39349,
8.695557769470215,
9.280697769470216
],
[
4.32378,
9.224217769470215,
10.814337769470214
],
[
9.561197769470215,
6.228717769470215,
8.718057769470215
],
[
10.103777769470215,
7.086477769470215,
8.878027769470215
],
[
10.152097769470215,
5.55488,
8.321897769470215
],
[
4.94053,
3.32906,
8.291357769470215
],
[
4.4935,
2.57636,
7.749137769470215
],
[
5.90757,
3.48897,
7.906177769470215
],
[
10.504627769470215,
10.921137769470215,
5.22801
],
[
10.481247769470215,
10.444677769470214,
4.31419
],
[
10.962707769470216,
11.804276769470215,
5.15488
],
[
9.099507769470215,
0.321616,
2.68823
],
[
9.074437769470215,
11.796814769470215,
2.37788
],
[
9.478527769470215,
0.43997,
3.62025
],
[
10.052617769470215,
1.32508,
7.923317769470215
],
[
9.769977769470215,
2.07559,
8.557347769470216
],
[
10.295267769470215,
0.477764,
8.452157769470215
],
[
7.584287769470214,
3.75582,
7.987927769470215
],
[
7.974437769470215,
4.4675,
8.589187769470215
],
[
7.623687769470215,
2.79722,
8.351267769470216
],
[
1.71934,
9.823837769470215,
10.915537769470214
],
[
1.96058,
10.824457769470214,
10.954537769470214
],
[
2.44197,
9.208067769470215,
10.586667769470214
],
[
9.594407769470216,
6.878597769470215,
5.84352
],
[
9.572357769470216,
5.87459,
5.73997
],
[
9.603127769470214,
7.1070677694702145,
6.780187769470215
],
[
0.870078,
1.19673,
7.340767769470215
],
[
1.07577,
1.64076,
8.245317769470216
],
[
0.634392,
0.236701,
7.583657769470215
],
[
9.928157769470214,
3.71969,
2.27093
],
[
9.929887769470215,
4.61822,
1.79799
],
[
8.968787769470214,
3.33088,
2.39923
],
[
6.791347769470215,
4.19811,
5.27322
],
[
7.383217769470215,
3.51322,
4.76146
],
[
7.038317769470215,
4.22686,
6.248497769470215
],
[
0.614822,
2.3702,
4.84584
],
[
0.851801,
1.95181,
5.77423
],
[
0.994145,
3.27869,
4.82706
],
[
10.652717769470215,
1.17112,
5.36103
],
[
10.304727769470215,
1.20633,
6.336277769470215
],
[
11.569981769470214,
1.63207,
5.26952
],
[
9.911647769470214,
8.527627769470215,
11.779643769470216
],
[
9.089367769470215,
9.172447769470214,
11.796827769470214
],
[
10.166677769470216,
8.522477769470214,
10.787517769470215
],
[
4.84422,
3.29362,
1.75327
],
[
4.88366,
3.32166,
0.736949
],
[
5.74734,
3.04895,
2.1823
],
[
1.56699,
4.79328,
11.535358769470214
],
[
2.37677,
5.07947,
10.976657769470215
],
[
0.7198,
4.62628,
11.021117769470216
],
[
1.11044,
5.03521,
4.78605
],
[
1.8641,
4.92997,
4.12811
],
[
0.261938,
5.49353,
4.3604
],
[
11.631568769470215,
10.054587769470215,
2.94002
],
[
0.0733662,
10.205497769470215,
3.40321
],
[
11.790380769470215,
9.949007769470215,
1.89326
],
[
1.84905,
2.47668,
9.705687769470215
],
[
2.09766,
3.24609,
9.099667769470216
],
[
1.11489,
2.74274,
10.330187769470214
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12800430616749931774532446962989557845544090059907593185985575494770820905053709492253222662157428391440500226312897272501436014467901243561544101669086609 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.2886092768072879, 0.0937949361072517, -0.1831281341444165], [-0.005728274991197076, -0.4221053991844069, 0.2298122505476893], [0.7664050940742013, 0.16185931626867042, 0.17430959926315623], [1.2691561161673717, 1.054108927292186, -0.7326330889329469], [-1.1773845516059482, -0.6194179489447766, -2.3157413622936516], [0.32611797132068143, 0.140361535646204, 2.7667155814352844], [3.007234875883111, -0.48083477735974733, -0.6278782958927206], [-0.5220393989380986, -0.42993046123851497, 0.43667705671858226], [-2.516491388745787, 1.0135894593877328, -0.13644835415680132], [0.42709097626592984, -1.1501778797702742, 0.32133143571784156], [-0.5110942858183597, 0.7648136295278685, 0.27821965853328545], [0.19326797487654224, 0.16615453597750615, -0.578902817455981], [1.5935156709389036, 0.32422512588614655, -2.498781467200219], [-1.8537786658757043, -0.2362474913835421, -0.08286153130978834], [0.4488450390537594, -0.09042770934913871, 1.496991394816769], [2.307506508959902, 0.12295472955510109, 0.8529599505995528], [0.21720325474013596, -0.5722897835781674, -2.2103707982300485], [-2.527566594335253, 0.7834341983615287, 0.9203782048279917], [0.6995896016221663, 0.1012683148515298, -0.07803293247506994], [-0.09192117090161019, -0.25679256148603763, 1.01999868172964], [-0.8799628108993206, 0.13092289332590937, -0.6484849430975537], [-0.3311564526732268, 0.6419846560268372, 1.5069521415822367], [-0.21855318093434148, 0.3211462707692628, -0.41950701892238335], [0.253456990562225, -0.3611505724935951, -0.4270376383533415], [0.12715714996886454, -0.864681282121999, -2.8710497421567247], [0.04335340226499662, 1.3709664829760995, 2.8915956795423523], [-0.04494434644145058, -0.32061332528494585, 0.06128742977174842], [-0.3912760857083882, -0.6867277927817759, 2.5903925843823123], [0.22128468915705285, 1.583021545047553, -0.18422221181482465], [0.2251614447549318, -1.44044453464189, -2.6341730368612675], [-0.7427586194934025, 0.324066413073079, 1.2030214409735773], [-0.8112869961301826, -0.5042861132359547, -0.6372492901287569], [1.7031836229191708, 0.31206234724975845, -0.578716351582705], [-1.5060068029688838, 3.7656913200569635, -1.4022190306202984], [1.598550249517357, -3.818096903278851, 1.9382130151444978], [0.29231647855295545, -0.2175176448753107, 0.21102603063590933], [0.6361695226300188, 0.023552981459221214, 0.06711470513240812], [-0.0811221949895319, 0.07318525341145819, -0.17505589639782623], [0.08111872585700583, -0.11854589575603672, 0.27497255048888747], [-0.012006060574523037, -0.8682935163647654, -1.3008292961303562], [0.465592276323344, -0.0254533288928437, 0.2493014034375634], [-0.19466820349237574, 0.9524936991880495, 1.0343348718936085], [0.5686125031005372, -1.3064406179912682, -0.9262844029536195], [-0.7449138180752212, 0.9725496216043696, 0.7507072693937517], [-0.34766431979851276, 0.03954368765318388, 0.251350793477337], [1.2762071280266012, -0.9423681686275939, 1.134007385783148], [-1.205020528591723, 1.4852310355534046, -1.2931321583381468], [-0.12317935588616388, -0.7012417759877053, 0.10668146251689034], [-0.16191222053969295, -1.9446179010707476, 0.7345454482379409], [-0.15699645975025717, -0.3023908394086517, 0.26644325453198797], [0.21860651884692972, 1.8162686704376136, -0.9504685930759583], [-0.2513429879291534, 2.956975818411727, -1.6771521197267019], [-0.1752237156837747, -1.6853392724882181, -0.40870934393500236], [0.17076588038777962, -1.1675061967379747, 1.479563340288944], [0.7029720058350808, 0.8329343830928356, 1.4735010311996435], [0.2055504385850796, -0.9274031981932757, -1.56582332054958], [-0.5697182890932208, 0.08973821925958304, 0.23349907113976615], [2.7899674421912426, 2.8654817844523883, 0.10548981549418661], [-0.5399010950316818, -0.4302734717170298, -0.49812840300218725], [-2.1804278481144395, -1.9090029192750206, 0.8786879046959913], [-1.3717773927040673, 0.7323468854995464, 1.3640845913275155], [-0.5924801348798726, 1.032387821263354, -1.3423851673769716], [1.931456879549984, -1.4824167017916334, -0.12264857860967575], [0.6603450399210425, -0.0021020818264288923, 1.2381290621373673], [-0.9460627947678544, 0.36641888387599236, -0.7121305157038956], [0.4296381868231939, -0.31440617991268194, 0.0772705906024669], [-1.917042633904179, 3.0263671417643656, -0.9249531233467414], [3.058096695130899, -2.0448584854114307, -0.5487734014670961], [-1.3146234343371268, -1.1331531118986042, 1.393815057075903], [-0.7695793503355518, 0.186376109471946, -0.9762485841602877], [-0.3560223273369378, 0.028855203612060787, 0.4105570906466984], [1.0841386057209466, -0.06099732356425614, 0.23869930079633936], [-0.0642400951929965, -0.0942324804471018, 3.095324823551247], [1.5611053003141298, 0.5922329591873904, -2.5865158287844334], [-1.2419928084882734, -0.6376482403692544, -0.6911552731681679], [0.9365790537247208, 1.326262373962079, -0.04671707316227041], [-1.6578160423095403, 0.566982010813286, -0.7300789401106306], [0.7167184434696181, -1.3074900305804031, 0.8331468674600573], [0.21902628388258374, -0.1434087349287874, 0.3922986125204462], [0.24848268816141178, 0.19635550282474115, -0.4089877418202191], [-0.48155462235890606, -0.5167099440949293, 0.27662125572190044], [-0.9226678322951954, 1.9916246467989447, 2.580657331231039], [0.1796646389587052, -1.7159110028741762, -2.0701788164360564], [0.2927587929500289, -0.22295854560087977, -0.4818625078705944], [-3.339118111820549, -0.6637621354592177, -0.8182339340136302], [2.055825280609457, -0.49871381911596097, 0.8846678218877978], [1.1232877662776035, 1.2952353199320743, 0.03457294111320994], [-1.9943869435728248, 0.25337633323099396, 0.6412778202746512], [0.928491638523329, -0.2626623337201416, -0.12231597552873916], [0.6519367299609896, 0.15173465299134625, -0.5104915240419556], [1.0386365962259307, -2.5306107581268766, -1.2133594559012546], [0.40401560762723476, 1.0536362579855094, -1.3604940391630371], [-1.4770612284545186, 1.5835375785108057, 2.342414655003443], [0.8436279841044347, 2.6467833335935183, 0.07231970484620467], [0.731934926012076, -0.9516524345504784, -0.15740972016242477], [-1.1097841679198908, -1.8346073722535312, -0.08714677726261161], [0.2708108923823054, -1.8235104845857768, 1.6949270875071334], [-0.09437037846501292, 1.3297661978134057, -1.926157779616418], [-0.3984021175584939, 0.44365434951163285, 0.5507204520973508], [1.3395361422899397, 0.33657957409459976, 0.7788159156862031], [-0.27196958264601145, -0.9372295160733582, 0.11159635602319462], [-1.1452647208302327, 0.686966295642943, -0.9192550731726777], [0.08221453809367699, 0.009408287410691519, -1.2532891712762764], [0.1707940670895539, -0.8716715841620223, 0.4080549788122731], [-0.2666223484986462, 0.6783541741469836, 1.2005713661270432], [-0.4594822666618099, -0.8506443046384036, -0.2463374633356056], [0.40599691594118437, -0.05124472475035255, 0.2968094388157769], [0.08597811324289305, 0.8968835047952085, -0.2742700511523591], [0.0818828022958719, 0.4238568774685046, 0.4118480415879607], [-0.37842511790714173, 0.10618407564096559, 1.3774234058902401], [0.4695644330656898, -0.658137804351333, -1.7009893965964342], [-0.9662878373948203, 0.8462471791616147, -0.41396507971199265], [0.8519148744260755, -0.3241349284404688, -0.2039628768128386], [-0.00395732620079686, -0.27823570327121855, 0.6375875305500482], [-0.4761948126061337, 0.6435891298201428, -0.004935838393930405], [0.4401245071663605, -0.7517566819828867, -0.3640490327191234], [0.19690666125481993, -0.4456404278828058, 0.6265383434545274], [-2.276431754357664, -4.277926083193267, 0.37864107140688935], [-0.05098453981089758, 0.8192529916931621, -1.2311344236816861], [2.055877317597348, 3.7650061663830647, 0.7556724653216841], [3.2280885253238, 0.7136265791057618, -1.8104492006251376], [-2.624546194101434, 0.17124982437516587, 1.5802982760145912], [-0.5519389848971316, -0.9307118833400114, 0.10281858344911562], [-0.16050635458350462, -1.958030434699651, 0.17384863827875519], [-0.4452631597205961, 0.41033203067406976, -0.9556159184615091], [0.47534921155290516, 1.5756973390018958, 0.6612166594682166], [1.5449998525618678, -1.61364964883706, 1.8011996260275136], [-0.10918010521878951, 0.9481095829582334, -1.4410646420809243], [-1.3454033126746492, 0.49142430439556434, -0.3095060302196134], [-0.6346300950715769, -1.5681866670829627, -4.17258153762361], [0.9016362163559192, 2.399833134725496, 4.479257189343518], [0.2240092591147121, -0.7361976226034799, -0.01097238917422504], [0.538777963376368, 2.159461278410027, 1.497346980900691], [0.248403331754878, -0.14569836239599107, -1.1129237328559807], [-0.5675760997583749, -1.7137254493827545, -0.5820337095607558], [-2.3813469947772212, 1.8940075939310996, 0.9867036823107198], [-0.17811653856894813, 0.18468967742271206, 0.2970115157854203], [2.180258727903794, -2.725697425730209, -1.4249635307443196], [2.1417166655391986, -0.11011416915143282, -2.039862934573895], [0.2856128135878983, 0.44587025791265766, 0.7186611576842153], [-2.7070638476495756, -0.31277091756820746, 1.600783503581012], [-1.4545725768542945, -2.9277917410361955, -0.7327328264930714], [0.32802122415279444, 0.6329952663686682, 0.6263085134246755], [0.6083730982649134, 2.0871038467476013, -0.15054690874273435], [-0.29427870663801164, 1.3439636226763316, -0.04779250424535093], [0.11896999720734831, -0.5032410370624774, 0.19578526416576905], [0.4251829533765934, -0.34740933855784695, 0.20018932790761004], [0.16208957994008807, -0.7888850728431102, -0.6734193331286545], [0.001144471156764895, -0.22952691439742035, 0.3093360427258362], [-0.13918116330420996, 0.5960836962913239, -0.16118370270921903], [-0.90312360692647, -0.6921569851850695, -1.368924031201378], [0.5235354623399646, -0.080472599924026, 0.9025772185536146], [0.4501416273353766, 0.8510562641258741, 0.2286583303412065], [-1.5462097125303331, 2.0401708200855837, 1.0252414082596577], [0.16378685302846596, -1.432040561097495, -0.4858043097033371], [1.330802601155568, -0.4555534740760399, -0.6501024261378321], [0.3021575402462737, -0.7593627550462868, -4.384202958129305], [0.07732176030722637, -0.8475437674432319, -0.1705581660777814], [0.004704317161972063, 1.3334998516945846, 4.645125088246059], [0.2128625026668956, -0.307712922345203, 1.8984784384740672], [0.03344933245217367, 0.3268755431360611, -1.14406787010874], [-0.22669133219892698, 0.007112502233254063, -0.937346599296113], [-2.172401142732254, -1.083466461294021, 0.8661209721203164], [-0.17924227207365662, 0.5067275152511739, -0.26352658136069784], [2.2837516239876634, 1.040587983271843, -0.5980914567407847], [1.0675865071559532, -1.5927914895240871, -2.065972493248201], [-1.360069070428594, 1.5700166344904622, 1.0130170525209319], [0.4155543760504967, -0.09156168204359659, 1.128270307868166], [-0.4379866542471722, -4.140769592359582, 2.5100474750786193], [-0.5626325859087306, 0.47660677209360414, -1.8177950887490828], [0.9108294175499946, 3.189130167056077, -0.4922568962018202], [0.09388643447762669, 0.5174991717446094, 0.4721272547193211], [0.6068726984473897, -0.1604638577100603, -0.6333551888682475], [-0.6025146007115191, -0.345462721569158, -0.0364670441082855], [-2.0585051854858434, 1.6321531344479656, -1.8460641824208646], [1.4773127405626585, -1.28361806238541, 1.2044567945562372], [0.6217769590625016, -0.6216945671650076, 0.5532182275161185], [0.4728037355619041, -0.1482568476339649, 0.976860018768007], [0.0950390537594122, -0.0334928700653758, -0.5695881966234932], [-0.5654599289174745, -0.0050809348618331245, -0.5876190129277223], [1.5836069611613268, 0.45692378142383605, 1.396724791982141], [-0.8570882183055716, -0.3602485980368179, 0.04062926594890315], [-0.976734262713937, 0.006319328445325604, -1.1803029593435013], [-3.9906168638001223, 1.8820304138848558, 0.6429603495497933], [0.9140296923052905, -0.1542293929191536, -1.4599714143479854], [2.9664292045452574, -1.328101014200894, 1.0519060281381338], [0.2737596550294616, -0.9267137081037201, -3.391909636035961], [0.6240058767104992, 0.283738614740691, 0.2544253121785632], [-0.7916907337735661, 0.6007366702919101, 3.338905627453327], [0.6522576247196507, -1.4588656283553016, -0.8733411041901917], [0.3704890436121996, 0.8870441776681531, -0.28125905226768516], [-0.9908969962516023, 0.4470063988149443, 0.931973780296368]] | null | [] | null | null | null | -25.834873 | null | 5.160997 | 1.837573 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:50 | 6865647287108009262456944628950267695346816375407065442679966863405844439645578781525323244411175192013567262338470656299843132100084779985045106854868656 | PO_6865647287108009262456944 | null | null | null | [
"water_1k_test_8282",
"water_90k_test_8282",
"water_10k_test_8282"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:59 | 1987526832199918401858862744272889690186234297498574897358473520461697671609981324821163285127285303739282210170038344808161288355459011391371459580751674 | CO_1987526832199918401858862 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.