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
]
]
| [
[
4.56935,
2.39565,
0.987563
],
[
4.66399,
1.44336,
1.22855
],
[
4.49409,
2.65257,
12.441276729470214
],
[
11.348337769470215,
3.47347,
5.99526
],
[
11.084277769470216,
4.1757,
5.27353
],
[
12.044622769470214,
2.86107,
5.58164
],
[
10.807477769470214,
1.26295,
11.701564769470215
],
[
10.332817769470214,
0.592186,
12.273792769470214
],
[
11.818980769470215,
1.1817,
11.759648769470214
],
[
9.332957769470216,
4.824,
7.518527769470215
],
[
8.501747769470215,
4.29567,
7.765207769470215
],
[
9.983917769470215,
4.35216,
6.959127769470215
],
[
5.40079,
4.56129,
5.57449
],
[
6.05725,
5.20675,
5.15941
],
[
5.86429,
4.11072,
6.317747769470214
],
[
1.92178,
8.739017769470214,
9.156847769470215
],
[
2.09152,
9.555287769470215,
8.583397769470215
],
[
2.42824,
7.983107769470215,
8.704407769470215
],
[
8.063467769470215,
4.84627,
2.29072
],
[
8.087977769470214,
3.81209,
2.5545
],
[
8.877967769470215,
5.40534,
2.71199
],
[
11.201777769470215,
5.06006,
3.76213
],
[
11.126127769470214,
4.29492,
3.1702
],
[
11.416907769470214,
5.95083,
3.31047
],
[
3.65046,
10.388207769470215,
5.42406
],
[
3.1507,
10.804347769470215,
4.62917
],
[
4.36021,
11.044017769470216,
5.80522
],
[
8.721997769470214,
2.61928,
12.404136769470215
],
[
9.526767769470215,
2.03705,
12.138295769470215
],
[
9.036407769470214,
3.55903,
0.183406
],
[
5.53713,
6.15729,
8.596677769470215
],
[
6.43998,
6.533697769470215,
8.966937769470215
],
[
5.5793,
5.16832,
8.495977769470215
],
[
1.40522,
6.527387769470215,
1.16028
],
[
1.761,
7.235177769470215,
0.523024
],
[
0.597272,
6.893137769470215,
1.6385
],
[
10.837577769470215,
10.737097769470214,
10.624117769470216
],
[
11.157467769470214,
11.411697769470216,
9.926987769470214
],
[
11.512578769470215,
10.726437769470214,
11.396187769470215
],
[
7.370917769470215,
12.208391769470214,
8.029537769470215
],
[
7.443037769470215,
11.394277769470214,
8.621887769470215
],
[
8.237147769470216,
0.189103,
7.667887769470215
],
[
7.968757769470215,
9.531077769470215,
10.256957769470215
],
[
8.042537769470215,
8.855647769470215,
9.532967769470215
],
[
8.874127769470215,
9.927897769470215,
10.434707769470215
],
[
2.00702,
11.171047769470215,
7.826107769470215
],
[
1.93215,
12.139425769470215,
8.035927769470215
],
[
1.59546,
10.922877769470215,
6.923807769470215
],
[
10.341247769470215,
9.765777769470215,
6.372267769470215
],
[
11.093817769470215,
9.354247769470215,
7.011547769470215
],
[
10.102877769470215,
10.604717769470215,
6.844277769470215
],
[
7.487797769470215,
10.476407769470216,
0.635331
],
[
7.4602477694702145,
9.871557769470215,
12.247429769470214
],
[
6.585017769470215,
11.014787769470214,
0.712744
],
[
2.89083,
3.89837,
2.30011
],
[
2.6907,
4.86352,
2.0356
],
[
3.56868,
3.41308,
1.75249
],
[
0.200037,
4.57069,
12.152507769470215
],
[
11.660105769470215,
4.76586,
11.963956769470215
],
[
0.652214,
5.35267,
0.198691
],
[
7.625457769470215,
0.0726947,
3.71829
],
[
7.393697769470215,
11.510839769470214,
3.50568
],
[
7.394107769470215,
0.695042,
2.93185
],
[
12.245052769470215,
11.230657769470215,
2.97465
],
[
12.280672769470215,
10.328897769470215,
3.46139
],
[
11.498844769470216,
11.800694769470216,
3.36626
],
[
10.647787769470215,
2.79351,
2.36145
],
[
11.451772769470216,
2.47015,
1.83529
],
[
10.361817769470214,
2.12411,
3.04514
],
[
11.450120769470216,
7.447487769470214,
2.35736
],
[
10.907687769470215,
8.078597769470214,
1.76849
],
[
11.730224769470215,
7.9018777694702145,
3.17885
],
[
0.087237,
3.83954,
9.139557769470215
],
[
12.018514769470215,
4.51456,
9.670007769470214
],
[
0.54865,
4.29532,
8.360727769470214
],
[
1.8608,
8.877667769470214,
12.070119769470216
],
[
2.15099,
8.918017769470215,
11.082677769470214
],
[
1.11399,
9.550457769470215,
12.349707469470214
],
[
5.37628,
5.72832,
2.26586
],
[
5.15979,
4.80591,
2.6489
],
[
6.387527769470215,
5.78462,
2.28325
],
[
8.398277769470216,
2.99118,
4.43457
],
[
8.029297769470215,
2.33747,
3.69974
],
[
8.308277769470216,
3.95088,
4.16853
],
[
2.54417,
5.32351,
10.679737769470215
],
[
1.80453,
4.79245,
11.041077769470215
],
[
2.23122,
6.03773,
10.027797769470215
],
[
2.50152,
11.835191769470216,
3.0784
],
[
2.84653,
11.157667769470216,
2.42099
],
[
1.49084,
11.820307769470215,
2.88731
],
[
5.62205,
12.360134669470215,
5.8899
],
[
6.16528,
12.251177769470214,
6.770117769470215
],
[
6.30057,
0.0861293,
5.1271
],
[
7.863707769470214,
8.908917769470214,
5.6629
],
[
7.3678577694702145,
9.381757769470216,
4.87345
],
[
8.855867769470215,
9.185917769470215,
5.7381
],
[
6.907657769470215,
9.986467769470215,
3.30655
],
[
5.962767769470215,
9.547157769470214,
3.26013
],
[
7.313307769470215,
10.199907769470215,
2.39894
],
[
1.01501,
0.790586,
11.115857769470214
],
[
1.27821,
1.54691,
11.796046769470214
],
[
1.50438,
0.994103,
10.225977769470216
],
[
9.445047769470214,
5.46205,
11.492560769470215
],
[
8.811637769470215,
6.03033,
12.062231769470214
],
[
10.086247769470216,
5.97141,
10.887957769470216
],
[
9.332407769470215,
1.29374,
6.7320677694702145
],
[
10.122437769470215,
1.67518,
7.276117769470215
],
[
9.153087769470215,
1.89793,
5.91234
],
[
0.535372,
1.47206,
4.95401
],
[
1.37756,
1.8357,
5.3767
],
[
0.693192,
0.541233,
4.58172
],
[
0.566108,
2.29498,
1.34088
],
[
0.958219,
2.65579,
2.22827
],
[
0.648965,
3.0274,
0.637908
],
[
3.29952,
1.66877,
6.251007769470215
],
[
4.18496,
1.14584,
6.11584
],
[
3.39935,
2.53679,
5.6911
],
[
11.439207769470215,
0.417324,
8.758787769470215
],
[
12.414811069470215,
0.722751,
8.606437769470215
],
[
11.073167769470215,
0.870743,
9.601797769470215
],
[
8.252227769470215,
7.797707769470215,
8.161207769470215
],
[
7.796077769470215,
8.154617769470214,
7.317187769470215
],
[
9.068497769470214,
7.159047769470215,
7.987287769470215
],
[
1.54106,
1.49985,
8.650327769470215
],
[
2.26027,
1.87165,
8.065627769470215
],
[
0.918904,
2.25418,
8.820647769470215
],
[
6.8883877694702145,
3.76904,
10.684707769470215
],
[
7.464967769470215,
4.62407,
10.561887769470214
],
[
7.263257769470215,
3.23287,
11.463647769470215
],
[
4.58503,
7.011747769470215,
12.436718779470215
],
[
3.87525,
6.572037769470215,
11.851876769470215
],
[
4.78788,
6.5243677694702145,
0.8755
],
[
4.87436,
0.377582,
10.379247769470215
],
[
4.40617,
1.29668,
10.389737769470216
],
[
4.72708,
12.302230769470215,
9.516437769470215
],
[
10.141057769470216,
12.274192769470215,
4.31597
],
[
9.229217769470214,
12.284641769470214,
3.8057
],
[
9.959677769470215,
0.143541,
5.23654
],
[
3.01231,
3.99288,
4.89121
],
[
3.00843,
4.0292,
3.88393
],
[
3.97073,
4.03997,
5.13272
],
[
4.64458,
8.172327769470215,
3.65294
],
[
3.92344,
7.982227769470215,
4.33744
],
[
4.9652,
7.315167769470214,
3.15632
],
[
5.30059,
12.087289769470214,
0.746956
],
[
5.1946,
0.0185042,
12.236841769470216
],
[
4.53728,
11.406517769470215,
0.902907
],
[
1.02256,
4.83976,
6.748717769470215
],
[
1.75294,
4.64419,
6.04932
],
[
0.124421,
4.57557,
6.330177769470215
],
[
0.254712,
11.061507769470214,
0.321867
],
[
0.466356,
11.923675769470215,
12.208347769470215
],
[
0.289269,
11.226097769470215,
1.347
],
[
7.107807769470215,
7.083387769470215,
11.304477769470214
],
[
6.17233,
7.036947769470215,
11.652966769470215
],
[
7.346727769470215,
7.988147769470215,
10.885707769470216
],
[
7.180917769470215,
1.97982,
2.16322
],
[
7.754387769470215,
2.2086,
1.33534
],
[
6.21288,
2.22385,
1.88403
],
[
7.110267769470215,
3.19648,
7.958837769470215
],
[
7.041527769470215,
3.19931,
8.988687769470214
],
[
7.338447769470215,
2.27586,
7.6372377694702145
],
[
4.1213,
3.17923,
10.867407769470216
],
[
3.59293,
3.95853,
10.534847769470215
],
[
5.07546,
3.22599,
10.554847769470214
],
[
7.568397769470215,
5.96443,
5.03331
],
[
8.181477769470215,
5.7789,
5.83661
],
[
7.629827769470215,
6.978437769470215,
4.80563
],
[
9.645757769470215,
12.099127769470215,
1.05935
],
[
10.135577769470215,
11.637014769470214,
1.80421
],
[
8.688417769470215,
11.744262769470215,
0.982441
],
[
11.029837769470214,
6.388297769470215,
9.439457769470215
],
[
11.308617769470215,
7.297657769470215,
9.024377769470215
],
[
10.462597769470214,
5.81598,
8.786687769470214
],
[
2.01753,
8.141767769470214,
5.79308
],
[
2.63839,
8.910767769470215,
5.63392
],
[
2.32276,
7.593827769470215,
6.609207769470215
],
[
11.765090769470214,
9.001837769470214,
8.760857769470215
],
[
0.294125,
8.777947769470215,
8.952057769470215
],
[
11.404057769470215,
9.658417769470216,
9.473787769470215
],
[
3.52397,
9.874987769470215,
1.4932
],
[
2.95436,
9.493227769470215,
0.774223
],
[
3.6811,
9.218597769470215,
2.25134
],
[
2.8508,
6.616157769470215,
7.951697769470215
],
[
2.51091,
5.80368,
7.4670277694702145
],
[
3.8202,
6.492217769470215,
8.179777769470215
],
[
12.281946769470215,
8.981557769470214,
4.50275
],
[
11.628718769470215,
9.221837769470214,
5.2546
],
[
0.694578,
8.617637769470214,
4.88897
],
[
10.025987769470214,
9.254907769470215,
0.743284
],
[
10.388047769470216,
9.764547769470216,
12.380778869470214
],
[
9.093377769470216,
9.619677769470215,
0.969193
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 864304881910681236514689502721112069476933001833799839975977438275658427911635842957486983606121197258363306798220011974540909500290338946279902154403532 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.3166489740907837, 3.7467932206212176, 0.29155847309600996], [0.12273053686560406, -3.2141773038942745, -0.2632633609302826], [-0.13288772326036014, -0.7503950474664058, -0.08272450057500871], [-0.9931996329657787, 1.9593487050595562, -1.5971452508443003], [0.2608011441199071, -1.1869073203899998, 1.0500760607306339], [0.15494706971048355, -0.9781349249713363, 0.0424466143868395], [0.8106625522754907, 1.3460060744510531, -1.6999356475916414], [-0.724099022918824, -1.5798169338765993, 1.4313077068513633], [0.1414577815244409, -0.10153847354699722, -0.03217585726601135], [-1.824039527296002, 3.3226180502434466, 2.2013944178188525], [-0.25608659301698317, -0.7837854480297929, -0.217402296218819], [2.2123959043421397, -2.381138846825657, -1.9869933548766463], [-1.3768986995956725, 0.29466508127310226, -1.3798517986584864], [0.7359157555857371, 0.8549677110490137, -0.507338949858893], [1.203979788833903, -1.5095236360671833, 2.240396140243152], [0.1726795406174709, 0.05878358337106015, 0.3300645432106475], [-0.1319475883457962, 1.3471075240280792, -0.015418602876257778], [0.030070570828411504, -1.0306489185846632, 0.11906496471024937], [3.9787350848983456, -1.520447067108634, 3.176238003306083], [0.061125681467720586, 4.5609986244889535, -1.420895972857507], [-3.9625168903389865, -2.910073146659312, -2.1296701028424336], [0.22629108103373213, 3.840706974517487, 3.919863905931002], [-0.3874210121887971, -3.458174403699483, -3.344352165519251], [-0.10325872963836029, -0.36042422287095, -0.536293197204573], [0.23925783113303603, 1.1811355511497572, -0.05779141146860522], [0.6606225705231278, -0.02244463698129964, 0.5650653150926345], [-1.075860388230621, -1.000116215939623, -0.8046609530053963], [-0.5463059809579316, 0.0051335789479161785, 0.35377996680040175], [-0.19969887929673744, 0.30229543826418487, -0.09179107843188272], [0.13621852412694943, 0.24486481657829048, -0.09959792754022893], [2.138815603464276, 2.470035367806103, 1.112056449724464], [-2.3813123034519603, -0.7573203032715655, -0.9657457854376225], [0.1685660167246879, -1.7196403203396975, -0.17786589374393985], [0.6804009623373627, -0.4513037867316088, -0.46646389587051806], [0.2722826718564889, 0.28997394681472927, -0.21254767889015513], [-1.0069720890942615, 0.2604988959485736, 0.6973086469862779], [0.8623656361608498, -0.10187758125142017, 0.31909688072948916], [-0.41272182934296364, 0.13320775073588972, -0.09198101343768483], [-0.37441436706544345, 0.07776927840308892, -0.16141136453124214], [-0.5449096551161898, 1.2198944342972318, -1.0472834090471508], [0.7822720389652965, -0.38900250297911754, 0.36742319774228854], [-0.29425745820128946, -0.7448877995812756, 0.5610974947659463], [-0.9064192828262329, 1.216815579180348, 1.9428963440546874], [0.0763404294439154, -1.8053886035527387, -2.2896491492819764], [1.057278847137879, 0.6837053110684408, 0.26109038304426785], [-0.2367826050756878, -2.6272564538874232, -0.809786596312659], [-0.2091908595296203, 2.190757190210802, 0.3203596449689773], [0.4546254811253172, 0.4350595736783039, 0.595094993521395], [4.7921295790381135, -3.2688118047641597, 2.9149212593644895], [-3.3464032901252874, 1.0758950795558817, -2.824637085373617], [-1.1806672182587383, 2.108339274222784, 0.30633177395826283], [-2.4329893688433737, 0.6710733322579022, -0.18356134206860902], [0.01633575478783653, 0.6064607389599194, 0.4849977363910267], [2.315932164582585, -1.1181838050486286, -0.291350325144446], [-2.3171333517197357, 1.659554944988231, 2.078383314860203], [0.2927544565343713, -0.29334594363006555, -0.566847581927901], [1.6016507867125285, -0.967558407182492, -1.7534773717158156], [0.00428445238875793, 0.24067280356210527, 0.040313141247465364], [0.22264458910727075, -0.09231621836801598, 0.12596160017206898], [-0.1809538553337045, -0.30939458433721356, -0.006319718722734786], [-0.6531509263451127, -3.3231470929536715, -0.36141162471618155], [0.23558055065540587, 2.602803405994314, 0.8081257491158048], [-0.08095003928792585, 0.05585476823592877, 0.3032923802238631], [0.5976534787593688, -0.24747663972885262, -0.16459125813294756], [-0.028392204512300675, 0.11176764444166915, -0.04454626348408449], [-0.43646023593570304, 0.242388289596245, 0.45557515615432786], [-0.578031197908807, 1.4021323023071466, -0.38703767304466685], [0.690821369162534, -0.3236778702301596, -0.4302778081326874], [-0.3739005018100199, -1.079633069852718, 1.0150811863739413], [-0.7869033308875949, -2.0098245833138195, -2.9489230945355955], [-0.19507539292262274, 0.16920043433539225, -0.2889882795357607], [1.0916622868868524, 1.9998551637170368, 3.1942905016886005], [0.7776494198743134, -1.3139642991571743, -0.3295901393377079], [-0.8638226718217976, 0.9547529717456501, 0.8749238959052095], [0.17730259335001985, 0.22334882301006223, -0.7390119563652512], [-0.9732824758505013, 0.6874996747688257, 0.19646781599027252], [-0.7316790774882788, 0.2588610317547046, 0.7155302655794404], [1.4631630162719662, -0.9700214912759989, -1.0746158369368946], [-0.23803886469168953, -0.9874755642977695, 0.8296387071930729], [-0.5055870379332296, 0.7028332405340382, -0.361066446029838], [0.7961442326539038, 0.342777179352417, -0.3705046547085668], [-0.5527542310407572, -3.316872299497149, -1.2998579390230576], [0.773889747499189, 1.7243800226534352, 2.033752924912361], [-0.26650092886023385, 1.4788955322776765, -0.09586730915001049], [2.8925496909870203, 2.1239156792648215, -1.3876573468421356], [-2.966286102828557, -1.7669722972422133, 1.3161325069859655], [-0.07453864873818977, -0.06754357664094304, -0.03643282978874717], [-2.3302813639935263, -0.053399056049039655, -0.07707024819908657], [1.6181118205487128, -0.760472877454628, -0.6208966666840123], [0.7265144064400976, 0.6729293181593476, 0.9631742909526759], [2.207764612419841, 0.3112583757868426, 0.5193898489713155], [-0.9981214647371351, 0.11250787059441851, -1.2212820873076582], [-1.1609018356914762, -0.28844362572916826, 0.7756850235814283], [-0.2820291996884719, 0.6975948504196783, -1.5838671461007816], [1.2203324122786476, -0.8615677356798547, 1.5585294694135259], [-0.9804115431915672, 0.003762421662651146, -0.06554188717340285], [-1.5688631479255455, -0.6653579364212082, 0.5804075536891622], [1.806546426533313, 0.7169526099151277, -0.047245248589363985], [-0.4087952049650225, -0.4501763186606373, -0.6502715463484778], [1.7663218348935759, 2.8579060662985913, 1.744262488443452], [-0.8921351296501553, -2.4619522890203687, -1.6772345116241958], [-0.9560408871959523, -0.6258965539372052, 0.7504991214421877], [-0.17610227349600094, -0.9048061362016121, 0.9017879909039345], [0.42377188372161595, 0.16933486322077732, -0.8134161762180557], [-0.18966484710665676, 0.5543933961593234, -0.14190529962030343], [0.7802859605941236, 1.3839844027801629, -0.4281369197225388], [-0.9485995979275402, -0.7357899995316671, -0.689013083833322], [0.015178755726236877, -0.6985878896052647, 0.9441764539568058], [-0.37956255973412567, -0.019579740612961027, -0.170535616716362], [0.709476629321455, 0.052859172299670604, 0.2530948998548168], [-0.04675653454475441, 0.09915214401062943, -0.04537798800720886], [1.0581764851789985, 0.7641154666069975, 1.2061479966626945], [-0.3992269038165661, -0.8972737822043909, -1.349770083241835], [-0.29491962887220236, 0.1766868223266431, -0.1935251243250369], [2.3439063819896515, 0.8535280210506961, -1.3318910414856213], [-1.618016419404246, 0.12041966096167823, 0.5094421114528206], [-0.9865172164374437, -1.23984628273777, 1.0279473316299892], [0.9972975457621944, 0.6730594106290751, 0.8156190753721078], [-1.223259492847516, -0.5318440347398931, 9.032753814744854E-4], [0.037947019408061916, -0.22239611249009128, -0.5323427225405151], [2.167236471684073, -1.8902002209837419, 0.13440893787304017], [0.47311162107359245, -0.16373481604057497, -0.19768374694065877], [-2.754911858015344, 2.015106337584755, 0.15894090853111725], [0.6384678229285375, -1.854125579128311, -0.009581093574646192], [1.6054494868285711, 0.03749794020256265, -1.341660985962155], [-2.0448584854114307, 2.079085814196731, 0.8142314223616812], [0.9017836544882769, 1.684862266765884, -0.7147887385019939], [-1.1261541370272656, -1.4412944721107763, 0.38009030151965345], [0.29600850284382135, -0.28069358366593644, 0.11001052881721661], [0.1951712277086553, 0.07882085920005273, -0.03078811752727172], [0.14041617448348953, -0.2293165982380276, 0.4300575182172822], [-0.31463080624374473, -0.024976236442196445, -0.5619257501565446], [-0.6590571244707405, 1.033324487045392, 0.327499986990753], [0.547901781919922, -1.1647265543014642, -0.1549505388430096], [0.0266993979320501, 0.2294705409938718, 0.15903327418462376], [-1.2856865326540772, -0.6692173463564568, -3.5950490275154245], [1.7268691252408879, 0.060388924447497286, 1.2051115933205323], [-0.08659128241687525, 0.8581463037260219, 2.586927788271904], [-2.8862879067774703, -0.4244717812087498, 0.4771531604664595], [-0.9643451231802231, -0.15562224962836918, -1.595679542352037], [3.112661813350263, 0.8088065663740452, 1.4833403583266986], [0.8511039646981073, -1.4284066447764403, -1.6760073059930998], [-0.07246020471351036, -0.15231963546355418, 0.24272566273440496], [-0.7505251399361333, 1.4558951836298575, 1.0296602158147343], [-1.645908244913818, -0.7951988940405508, -1.0809816951222262], [0.42352687623696256, -0.2238063148619372, 0.5654382468391866], [1.1129020507776928, 0.6907780050059582, 0.27393354529733066], [0.8657567132050795, -0.25002601849394546, -1.2180297755644711], [-0.34530574332235353, 0.16098509487210175, 0.6024191995670523], [0.20238138602251812, 0.03819410837223098, 0.7147583835923909], [0.5586083921784938, 1.8801223909955196, -0.4603972503655599], [-0.19073507449094818, -1.8812064949099152, 1.4266937605916954], [-0.40322594633598896, -0.16107876145030556, -1.5011413446010757], [2.2958111959314014, 0.32906499940157463, -0.9975360486233614], [-1.9973834067922145, 0.19003257515441976, 0.7178155566309866], [-0.42337813717990747, -0.461164795936952, 0.40454942039468317], [-1.4472960713808707, 1.8697366754956088, -2.6231238497657468], [0.19212923212486102, -0.5510066555307512, 0.7504904486108726], [1.2196819499300102, -0.5631963199442164, 0.8827207712575432], [-0.45039747585917406, 1.2604572663582607, 1.6123877518807033], [0.017894609488424373, 0.15659360673566772, -0.9308463122253965], [0.3422793588349265, -1.2903351702390058, -0.6011009292071471], [0.1431893122965137, -2.551399534789328, 0.7185614201240909], [-1.1600649074695626, 1.8730106693170838, -0.3700692785765455], [1.4251933607741714, 0.4490445141740082, -0.24088181879680076], [1.4036890755282188, 2.4669695219361922, 0.4413517127974564], [-0.7071870018542513, -0.1531474572125867, -0.7460022584052745], [-0.4041092742054386, -2.031862247685655, 0.43708901620605256], [-0.9545534966254013, 0.3946658618279206, -0.4027207539118805], [0.7035791040271425, -0.4242133308355579, 0.6160832453040955], [0.37835356704879164, 0.10042661657239299, -0.28671079403239824], [-0.5612059051573859, 0.25731770142217086, -1.694337334977702], [-0.4295397501877668, -1.2915060024665532, 0.7256124319833204], [0.9035919398174889, 0.8653100623923484, 0.9448052342271553], [-0.6128439428078811, -1.6446636936200918, 0.814972949439128], [1.2779547035366072, 1.5831863288425412, -0.1345000026018494], [-0.3330159077071983, 0.3264965404075884, -0.6501327810474352], [-1.4437532197886258, 0.7125294659443933, 0.34347881140581393], [0.902052512259047, -0.04977598076712928, 0.11371079229783197], [0.279321975393443, -0.8524482535519581, -0.7913524933522748], [1.5192502163871413, 1.8559685557827836, 1.9385469191501317], [-1.425011231316553, -1.350216734054566, -1.97604390534125], [0.23994255116536833, -0.41023793045430024, 0.08965279187112866], [-0.7428800391318149, 0.9184268177820796, 0.012585795983785276], [-0.858861812309523, -0.9343804909863264, -0.5441074182195371], [1.9244405590160152, -0.06905785298857095, 0.48896555671771497], [-1.6547111686987108, 0.7049190564653356, -0.35498852584417007], [-0.014457392981597986, -0.012305576803992278, -0.5280540074551657], [1.4057055088089947, -0.7261328018622304, 0.7171781035293219], [-0.7286045587870524, 0.4548943388960873, -0.1085326783611124], [0.05065410493778978, -0.3088724798920406, 0.30112330511194024], [0.6828120094429787, -0.46301644542273984, -0.14095389002502978]] | null | [] | null | null | null | -26.156807 | null | 6.492026 | 1.76597 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 2455130788056380976503671885767102587610477274575897072611442094209274874681216444525905996949494627703955873190768751834336231389197258443923459858493636 | PO_2455130788056380976503671 | null | null | null | [
"water_90k_train_33100"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 5416045248378390217168132731391543307927784299890223749307213882735674427704438943186946487642547002729554584256058381764479592237764296305904624828989344 | CO_5416045248378390217168132 | 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
]
]
| [
[
7.585327769470215,
11.643437769470214,
10.138167769470215
],
[
7.079537769470215,
0.0999538,
10.311137769470214
],
[
8.578557769470216,
11.833688769470214,
9.870427769470215
],
[
1.98807,
6.402217769470215,
7.728487769470215
],
[
2.89261,
6.789447769470215,
7.561027769470215
],
[
1.90659,
6.12511,
8.754157769470215
],
[
2.64217,
10.842777769470215,
1.64657
],
[
3.449,
10.721237769470214,
1.10541
],
[
2.21845,
9.929587769470215,
1.68673
],
[
8.476847769470215,
8.769247769470216,
4.15498
],
[
9.421277769470215,
8.432327769470215,
4.0569
],
[
8.520247769470215,
9.785267769470215,
4.25864
],
[
3.70845,
3.45283,
3.38349
],
[
3.51572,
2.73359,
2.66416
],
[
3.07344,
4.24307,
3.26535
],
[
7.788517769470215,
8.780637769470214,
9.770147769470215
],
[
7.727577769470215,
9.773297769470215,
9.938277769470215
],
[
8.315047769470215,
8.609357769470215,
8.881027769470215
],
[
6.7128977694702145,
6.273767769470215,
9.387737769470215
],
[
6.338897769470215,
6.12108,
8.447377769470215
],
[
7.219027769470215,
7.181337769470215,
9.491557769470216
],
[
7.930477769470214,
4.34272,
3.0209
],
[
7.152267769470215,
4.99843,
2.99176
],
[
8.860507769470214,
4.79082,
2.93867
],
[
7.205187769470215,
11.374767769470214,
6.1117
],
[
6.477697769470215,
11.947915769470216,
6.559687769470215
],
[
8.155237769470215,
11.427657769470215,
6.4979977694702145
],
[
4.19273,
1.14907,
1.52456
],
[
3.89925,
0.176484,
1.60031
],
[
5.14992,
1.11502,
1.08938
],
[
5.59576,
5.45418,
7.0039777694702146
],
[
5.48949,
4.98155,
6.08448
],
[
5.07261,
6.3132877694702145,
7.056467769470215
],
[
4.38514,
4.13787,
12.067973769470214
],
[
5.28711,
4.63028,
11.942049769470215
],
[
4.35704,
3.19013,
11.737965769470215
],
[
7.793287769470215,
11.177577769470215,
0.32872
],
[
7.9238377694702145,
11.538786769470216,
11.809800769470215
],
[
7.685377769470215,
11.925266769470214,
0.997225
],
[
9.993677769470215,
0.0317212,
9.494307769470215
],
[
9.940797769470215,
1.01183,
9.642417769470214
],
[
9.967257769470216,
12.210000769470215,
8.507817769470215
],
[
9.045367769470214,
7.5687777694702145,
7.623287769470215
],
[
8.324067769470215,
7.898657769470215,
6.946857769470215
],
[
9.057507769470215,
6.525617769470215,
7.494607769470215
],
[
7.3352477694702145,
2.34161,
10.124027769470215
],
[
7.745947769470215,
2.04986,
9.198647769470215
],
[
6.4312277694702145,
2.82948,
9.919287769470214
],
[
1.48201,
3.18672,
8.025807769470216
],
[
1.19179,
2.49271,
7.4056077694702145
],
[
1.15586,
4.09331,
7.807287769470215
],
[
11.178687769470216,
4.92617,
9.550717769470214
],
[
10.440707769470215,
5.10212,
8.906097769470215
],
[
11.029777769470215,
5.59626,
10.277487769470214
],
[
9.826217769470215,
11.604404769470214,
6.965107769470215
],
[
10.110317769470214,
11.745239769470215,
6.01678
],
[
10.505267769470215,
10.983907769470214,
7.401967769470215
],
[
0.138761,
9.193307769470215,
1.87492
],
[
11.952956769470214,
9.912797769470215,
1.62711
],
[
0.52001,
8.737997769470216,
1.04822
],
[
7.091157769470215,
11.544954769470214,
3.33985
],
[
6.299677769470215,
10.948007769470214,
3.14747
],
[
7.2612977694702145,
11.581696769470215,
4.37204
],
[
10.658647769470214,
11.327297769470215,
1.6311
],
[
11.125327769470214,
11.921351769470215,
0.973191
],
[
9.726297769470214,
11.064947769470216,
1.27324
],
[
1.16449,
2.75865,
1.73725
],
[
0.165148,
2.74185,
2.0249
],
[
1.31677,
3.70348,
1.38818
],
[
11.028067769470216,
8.257067769470215,
4.3666
],
[
11.852060769470215,
8.493347769470216,
3.80643
],
[
11.320247769470214,
8.222767769470215,
5.37266
],
[
0.849098,
7.842047769470215,
11.998547769470214
],
[
0.0596799,
8.276937769470216,
11.534095769470214
],
[
1.75592,
8.016507769470214,
11.520942769470215
],
[
1.95097,
9.752817769470216,
9.741517769470214
],
[
1.16453,
10.339107769470214,
10.117717769470215
],
[
2.0098,
9.774427769470215,
8.709607769470214
],
[
10.705207769470215,
5.71667,
3.50477
],
[
10.569247769470214,
6.560177769470215,
4.06552
],
[
11.178147769470215,
5.93575,
2.59474
],
[
1.34707,
5.92015,
3.75721
],
[
2.21908,
6.497157769470215,
3.83767
],
[
0.873377,
5.79844,
4.6359
],
[
5.6433,
0.612621,
7.634377769470214
],
[
5.25141,
1.49955,
7.759217769470215
],
[
5.31164,
0.0289101,
8.396807769470215
],
[
4.0586,
11.566655769470215,
9.659967769470214
],
[
3.42441,
10.789937769470214,
9.786157769470215
],
[
3.80781,
12.419378369470214,
10.176007769470214
],
[
9.790237769470215,
4.83388,
6.999537769470215
],
[
10.455527769470216,
4.48871,
6.3631677694702145
],
[
8.974367769470215,
4.24284,
7.079487769470215
],
[
5.81878,
3.9511,
4.78103
],
[
6.6882177694702145,
3.71793,
4.26203
],
[
4.98762,
3.70559,
4.2346
],
[
4.20596,
8.009767769470216,
7.403727769470215
],
[
3.51378,
8.732007769470215,
7.297107769470215
],
[
5.06976,
8.372077769470215,
6.989907769470215
],
[
0.0291852,
11.623777769470214,
10.723977769470215
],
[
11.660409769470215,
12.016389769470216,
10.229567769470215
],
[
0.398409,
12.280534769470215,
11.465476769470214
],
[
10.336717769470216,
2.44923,
10.366147769470215
],
[
9.331497769470214,
2.39034,
10.541327769470215
],
[
10.574137769470214,
3.42631,
10.222187769470215
],
[
11.635911769470216,
3.59189,
5.47607
],
[
0.00373354,
3.02422,
5.23721
],
[
11.282747769470214,
4.0621,
4.63841
],
[
0.819914,
2.67672,
10.704817769470214
],
[
1.15957,
2.76938,
9.758917769470216
],
[
12.243168769470214,
2.63882,
10.636737769470216
],
[
0.97529,
0.46873,
0.371553
],
[
1.07124,
1.42002,
0.776415
],
[
1.86094,
12.435916949470215,
0.562609
],
[
4.88722,
3.00907,
8.274697769470215
],
[
5.09143,
3.90838,
7.7752577694702145
],
[
3.88616,
3.02789,
8.344287769470215
],
[
3.32081,
6.2048977694702145,
1.02458
],
[
3.65718,
5.29887,
0.788005
],
[
2.82642,
6.640697769470215,
0.20893
],
[
10.749237769470215,
11.680277769470216,
4.54384
],
[
11.782206769470214,
11.613594769470215,
4.52148
],
[
10.398717769470215,
11.691510769470215,
3.5907
],
[
2.32071,
5.17887,
10.241767769470215
],
[
1.57204,
4.47368,
10.186607769470214
],
[
2.99267,
4.86356,
10.968107769470215
],
[
11.999251769470215,
7.081147769470215,
6.841287769470215
],
[
11.287777769470214,
6.458107769470215,
7.073217769470215
],
[
0.441393,
6.825247769470215,
7.260497769470215
],
[
6.935157769470215,
5.28528,
11.777922769470216
],
[
7.020677769470215,
5.68811,
10.827407769470215
],
[
7.871627769470215,
5.04199,
12.106627769470215
],
[
4.93755,
11.024077769470214,
12.414815369470215
],
[
4.93326,
11.165437769470214,
11.370027769470214
],
[
5.88565,
10.920877769470215,
0.315933
],
[
6.497307769470215,
1.35909,
0.0927995
],
[
7.138837769470215,
1.53495,
0.807266
],
[
6.7741777694702145,
1.81381,
11.659078769470215
],
[
3.98095,
0.120958,
4.85674
],
[
3.42122,
0.479821,
4.07085
],
[
4.68452,
0.750064,
5.15751
],
[
1.43603,
1.57803,
5.38725
],
[
2.42828,
1.37776,
5.53621
],
[
0.8818,
0.914887,
4.82605
],
[
6.171,
7.858957769470215,
12.328662769470215
],
[
6.4138177694702145,
6.896717769470214,
12.393848969470215
],
[
5.41743,
7.932717769470215,
11.689636769470216
],
[
11.233877769470215,
9.108597769470215,
10.810497769470215
],
[
10.325047769470215,
8.854477769470215,
11.212247769470215
],
[
11.307777769470215,
10.096527769470214,
10.752577769470214
],
[
2.66262,
9.970967769470215,
4.43884
],
[
2.92769,
9.256497769470215,
3.69788
],
[
3.36884,
10.692447769470215,
4.52982
],
[
6.13376,
9.129137769470216,
2.42137
],
[
6.20469,
8.753337769470214,
1.48399
],
[
6.898797769470215,
8.786327769470216,
2.9818
],
[
3.60555,
7.983787769470215,
2.81627
],
[
4.41896,
8.550627769470214,
2.66216
],
[
3.5238,
7.1414377694702145,
2.19657
],
[
7.600687769470214,
3.13314,
6.931417769470215
],
[
6.9324477694702145,
3.74117,
6.501427769470215
],
[
7.315817769470215,
2.16004,
6.9809177694702145
],
[
3.40079,
1.2806,
11.022497769470215
],
[
3.75222,
1.27355,
12.000572769470216
],
[
2.5049,
1.78879,
10.981937769470214
],
[
9.820357769470215,
5.61693,
12.320818769470215
],
[
10.727187769470214,
5.60796,
0.277842
],
[
9.463757769470215,
6.541097769470215,
0.0702469
],
[
8.043427769470215,
1.4729,
2.30725
],
[
7.693407769470215,
0.646404,
2.7629
],
[
7.905847769470215,
2.24256,
2.89419
],
[
11.252497769470216,
9.752367769470215,
7.967907769470215
],
[
11.747105769470215,
9.466837769470215,
8.772357769470215
],
[
10.653937769470215,
9.002897769470215,
7.616687769470214
],
[
1.92557,
9.559377769470215,
7.065227769470215
],
[
2.08354,
9.675557769470215,
6.06264
],
[
1.04576,
9.139357769470216,
7.314107769470215
],
[
9.108187769470215,
8.269597769470215,
12.393023069470216
],
[
8.673097769470214,
8.823237769470214,
0.665865
],
[
8.443767769470215,
8.028817769470216,
11.602706769470215
],
[
12.407288369470216,
5.81657,
1.50402
],
[
0.379527,
6.300047769470215,
0.694253
],
[
0.603604,
5.86163,
2.34212
],
[
3.45481,
7.675327769470215,
11.003247769470216
],
[
3.28672,
8.445817769470215,
10.420977769470214
],
[
3.27281,
6.815467769470215,
10.523527769470215
],
[
6.748217769470215,
8.599277769470214,
6.210977769470214
],
[
6.897647769470215,
8.053287769470215,
5.34479
],
[
7.025577769470215,
9.570977769470215,
6.1362977694702145
],
[
0.838026,
11.734291769470214,
3.56985
],
[
1.05356,
11.645215769470214,
2.5962
],
[
1.2057,
10.939607769470214,
4.06131
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12886503197798383405539132218313455511398528625729754282435059555965099263410480222035770351434775930809851803211472231728800886238632810829566584987389116 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.7079025104377525, 2.9524963010374443, -3.3140579657353777E-4], [1.1260630722984564, -2.4974805425029447, -0.5586777748290152], [-1.8671998723359229, -0.37700147264675726, 0.42081574916784187], [-2.183376610761596, -2.0396374409597007, 4.741089966748365], [1.7632299705297192, 1.012839259478971, -0.48909998560310003], [0.41295122573124976, 0.8386107511886115, -4.006301679233599], [-2.0169666599018585, 0.48274713666474134, 1.0120630410762637], [3.3701018016939774, 0.14928891456046958, -2.156408441787089], [-0.9755764397333624, -0.471203598184256, 0.5445844239418712], [-1.4441088058725478, 1.3562096604933453, -0.40869156463080625], [1.4482891105664573, -0.6027270850787406, 0.03354278220959458], [-0.24562629116776205, -0.6143530154567199, -0.11457764178778275], [-0.9324377767717293, -0.6230475288501734, -1.4313770895018845], [0.42469640753981264, 0.84874929099604, 0.9951683656743213], [0.21414478077684285, -0.4156987786918942, 0.17683469410056665], [1.7723537890732732, -1.2543255746184387, -2.4904859040472633], [-0.4365946648210881, 1.023949156393698, 0.36592279792476495], [-1.1914302019208587, 0.09775581816888779, 2.1638540674711586], [1.2212560688137128, 1.604317682341942, 0.038467909656850756], [0.18459601084450827, 0.04322166195731926, 0.2899444591882577], [-1.3128498403331754, -1.5029192750206846, -0.41269017350866327], [1.0600714988213622, 0.4479474010126398, 0.08541004279174971], [0.4860167940705587, 0.052366989122534964, -0.16211603207559933], [-1.452803319266001, -0.5379670536483999, 0.19587112519578917], [-0.1015853068360991, -0.5415879607224815, -0.9198188072081636], [0.9166879151033888, -0.053446756621273066, 0.4401114979193878], [-0.5642067047924331, 0.5767562917054776, 0.4508788179971657], [2.6891197596584986, -1.2007318135063736, -1.4450671537328732], [-0.45389262687918575, 0.35805263714781804, 0.28285095045558384], [-2.3902279740439503, 0.8255147759027116, 1.0332377587322403], [0.19555239864495685, -1.678648183128568, -1.1606503235833363], [0.25930811620900135, 0.7729834366267542, 1.1217093109782434], [-0.6767150090284174, 1.0185633281469804, -0.06987613462315681], [0.14643772126560894, 1.97408818187968, 0.2277897462849927], [-0.6355494151909844, -1.0302282862658778, 0.006787444515561661], [0.5251616182115582, -0.9868554568587352, -0.42093196510746506], [0.783577300078229, -0.06509957277632941, -1.254477349166454], [-0.4975256412257833, -0.8056496557753251, 1.2329080176856375], [-0.16526557076770168, 0.48212702922570694, 0.47047074393812455], [0.02147115503032889, -3.4898475836624674, -0.06516548629432467], [0.5126423862081168, 2.7112181338495405, 0.3013847909760925], [-6.342528269093672E-4, 0.25359835771266215, -0.35911679355018883], [-2.134084573981853, -2.712137453968948, -2.542149960191704], [1.458882974017932, 0.052993167543489914, 1.5885591478422865], [0.643151151838727, 2.824355218355874, 0.7705593802741656], [-1.0939519143540561, -0.00484672505216708, -4.042237555787987], [-1.2204494955014025, 1.0440918071231697, 3.0849868086235697], [2.277455148452854, -1.061684645445983, 0.6535715586638983], [2.427885407614399, 0.18403487865841708, 3.813326846055509], [-1.3138125246091588, -2.4796535377346216, -2.8485220628155825], [-1.0066078301790247, 2.22577808306144, -0.982679488580483], [0.5866476558204238, -0.2774668567751291, 0.6181343699101322], [-1.0496554284118484, -0.3784975360486234, -2.0766704306754575], [0.44542360709992657, 0.7012070846624447, 1.5073771103166798], [-1.5313791709814002, 0.5760321102906613, 1.965254903185184], [0.6742952890914862, 0.4555968382326157, -2.3992173637021192], [0.3553458464943548, -0.7543368492991485, 0.3615039903696881], [1.991277733546338, -1.9983504274838555, 0.8157361585948625], [-1.9642705368309128, 2.133065516302321, -0.4594649209991795], [-0.11585905261459846, -0.28923805707763744, -0.13048491534449352], [1.0233160397076908, 1.0383243742985846, 2.9183687098122677], [-0.4081963459627103, -0.6635756695859417, -0.4812814281724783], [-0.4886186434651083, -0.0724701784695228, -2.2287138364616235], [-2.175393269535986, -1.1796958611514397, -0.1257720988078326], [0.831642131226876, 0.8624133367330832, -0.6292312575778863], [1.2318889600061058, 0.32278023218903995, 0.6362389052805401], [-3.0288519079361613, 1.3419645350581861, 0.35543647758159835], [2.31421928039784, -0.6238497657468262, -0.3607906499940157], [0.5712490438203475, -0.4698463000834326, -0.026840331440921537], [2.0067760831065384, 0.0881580293939599, 2.7120203707461927], [-0.6798892652897679, -0.02439038668685702, -0.2601576200363218], [-0.9345843025222328, -0.17133915453771206, -2.447919647952431], [2.3221332389729286, -0.5212458348727609, 0.2691769309625282], [-0.5642240504550635, 0.5285960594123637, -0.7525589188795395], [-1.7339504920097204, -0.14865970064855433, 0.6241793333368024], [-1.6736439594597174, 1.2809034661837633, 0.2934547876630709], [2.0070362680459937, -1.233892384039909, -1.0437188753766178], [-0.18757989845849096, 0.16052283296300343, 0.9335001986078372], [0.18016376040089296, 0.09329451374036665, -1.6608602061011633], [0.3218943024701958, -0.011572419008764764, -0.3215482565007207], [-0.7894011063063626, -0.6508873173718546, 2.1949721862299723], [3.210664807211632, 1.4951484181622965, -0.7092424628759455], [-2.52527696686805, -1.4040793529374012, -0.13249961405900648], [-0.38604766935004065, 0.0199190217740103, 0.8933363167873057], [1.7828739334585688, -3.86748434120306, -0.5557810491697498], [-1.4324048200127315, 3.9719962949664622, 0.432628579060663], [-0.1552935493215244, -0.625827171286684, 0.04912812026788641], [1.5411881431988523, 0.6901709068138966, -0.2649281109012286], [-0.90574280198365, -0.264243824510462, 0.22566490261277716], [-0.45637305663532307, -0.3305684347100586, -0.0696901023914465], [-1.8697540211582393, 2.9449899655341683, 2.8535089408218024], [2.3370158175097524, -1.8164377906482594, -2.2387049381366944], [-0.6844294924832571, -0.993446808658261, -0.2570575164827159], [2.04405191209912, -0.3156459611491848, -0.3670745499234189], [-1.5258068768614061, 0.5398187031341878, 0.8372361074251577], [-0.30813789107964606, -0.06344046014573826, -0.2105013243413418], [1.5451472906942254, -0.42682472034455426, -0.5781352718845889], [-1.338213535514377, 0.6862117593185236, 0.1159032840543058], [0.0827453153701651, -0.45191088492367043, 0.3399515709099361], [0.12735835965537637, 1.679437410778248, 1.1842924617484776], [0.6497338308069376, -0.03258048821102039, 0.4293129556488752], [-1.014781973693568, -1.8035326176512934, -1.911721851892325], [-1.1234352044099611, 0.3095506953008865, 0.2881205627626784], [0.3954412129474964, 0.003588683169330093, 0.19894434297231806], [0.5310981712467889, 0.45423520371613474, -0.2947093127128096], [0.1340923795300366, 0.4003235833363688, -1.0569839708731634], [0.010242700511523591, -0.18712587573914205, 0.34505986855456855], [0.0497486613484865, -0.061465656455275075, 0.44936540893266935], [-0.7931087416935958, 0.21930381448466904, -0.014493905601434834], [0.6310221972444681, -0.07330103570951566, -0.9782953723506668], [0.31166643250022114, -0.22006225358318024, 0.62299982827794], [1.3482957019182569, 1.2106275140369775, 1.0515721241325], [-0.5927229741566973, -1.1429187199594806, -0.5585997193471787], [-0.8290099269227234, -0.3005001621819456, -0.21690967940011757], [0.3988387946152125, 3.6974144555283233, -1.7758099123523665], [0.5467959959272385, -2.2836302043492513, 1.4372572691335668], [-1.271918412941252, -0.7979655272300884, 0.6218593509599957], [-2.5950065306419803, 2.5782896482819986, -1.6714627423839532], [1.0032731265383434, -2.0698102211051617, -0.7388992095581539], [1.6055101966477772, -0.9513141941291869, 2.245781968489869], [1.3324114113645311, -0.11109333180691501, -0.036748477484462624], [-1.4726424208994418, 0.2082741412596073, -0.2560714155621816], [0.036163972017977046, -0.019815121254854618, -0.30581617413657625], [0.3774051929444783, -1.5110283723003646, 1.5800164089968483], [0.6264819700509788, 0.9456725173586719, -0.047500663471595615], [-0.8559867687285455, 0.6565289941423698, -1.341392128191385], [1.7809659105692326, 3.0305040823017, -1.5620809938370859], [-2.7799676676848573, -2.5732724153661755, 0.9637597070664494], [0.9666520963100571, -0.39864755868471313, 0.3020755819903454], [0.8754225837058314, 0.13253300445956986, -0.37102936100313433], [-0.7228588080407553, -0.4649418139747066, 0.6137198987707129], [-0.3175552849632185, -0.03858226093774121, 0.09163843660073581], [-0.6486714089708298, 0.5590767250695128, -3.2957929829856396], [-0.038437381290621374, -0.5248710783625, 3.2866388095324823], [0.5255692412833709, -0.15360494906446168, 0.02766086801164935], [-2.8221870105270828, -0.5377762513594663, -3.5394952065261323], [2.8525679386241074, 0.876996702589534, 3.131716023749681], [0.047192777959907235, -0.11329970009349312, 0.42427490793789563], [-2.3909521554587667, -1.109129369155596, -1.694142196273111], [0.8268807468348502, -0.3391293865012584, 0.8659822068192737], [1.548998027798159, 1.3907969117782253, 0.6047825461004348], [-0.7584607805895097, 0.454482379408617, 0.10120933959858668], [-0.822600704580816, -0.642869284820984, -0.5159640806018251], [1.4235932233965236, 0.1768004364168718, 0.4276191516930234], [1.0372923073720801, 1.5964340786764564, 1.575662647676635], [0.7510064820741249, -2.157288734165578, 0.183231340837067], [-1.9693658252285724, 0.622501140477318, -1.497416363551212], [-0.9258290793095733, -2.3378050451594325, 0.22707033492739975], [0.4975690053823591, -0.1392058808734582, 0.03650069469378834], [0.5633611037392046, 2.3621757011550475, -0.09475241668444596], [0.5424855987636011, -3.151945402792305, -2.132462754525917], [-0.8521967414438183, 2.346161318131595, 2.6761452040110107], [0.29942689930669386, 0.4970703175817371, 0.06914067852763077], [-0.7773458707782824, 0.064160305144897, 0.25819972836692323], [-0.1487295169406414, -0.1770805688683516, -1.002583636448788], [0.7599741896540061, -0.06117728481404582, 0.6259008903528628], [-2.0587003241904345, -1.7534686988845003, 0.39778591289355136], [1.6184197060604009, 0.3882796224889985, -0.6707827924088442], [0.535534324464496, 1.928837684492804, 0.6063133008275615], [1.829867669939793, -0.8429038026896184, 1.0642908312561903], [-1.2929803837901315, 0.6080088393496764, -0.7514401236398833], [-0.4072401663102133, 0.10365941444512092, -0.2672372522388914], [-0.2452975908609173, 1.1049880922026043, 2.3491317628570387], [-0.5961834338514482, -0.1991798103425248, -1.8112687831844207], [0.6694558492176239, -0.6774825545998095, -0.11357115971365779], [-1.3226371304723397, -0.16348547214026396, -0.7021741053540856], [2.2320788950119077, -0.7693972208779333, 0.9133445386313925], [-0.7690589804566419, 0.9562100074065979, -0.16583754399293685], [0.5534870852868886, -1.9225238632953638, -2.3233907995136276], [-0.314029345392038, -1.3812871522411463, 0.47416103366272744], [-0.1407865043806471, 3.1928247931963374, 1.7611528274297372], [-1.100647340129364, 0.2512189664413465, -2.235153413713134], [1.161101310811725, -0.8810078870727981, 2.3745041308695556], [0.20359124599098372, -0.0025003816045778672, 0.22972769044236643], [1.246446307368611, 0.43780452478955373, 0.4498684331489489], [-0.280618997316626, -0.02001234143896148, -0.2250127056978767], [-1.0578425811733647, -0.42132571164917354, -0.48347565449521523], [-1.479095007397925, -1.8119799553522644, -3.639046300777259], [-0.7405557203393506, 0.7205301528326334, 0.5435089928587907], [1.9476013550431648, 1.3327279697075347, 2.8613231618367667], [2.075716419230789, 0.45941722042694616, 0.43930058819141976], [-0.3933523615252388, -0.21006985098341233, 0.951886600995988], [-1.6561725407753163, -0.021372978579841218, -1.965701553997915], [0.8158228869080143, -1.4325956223016654, 2.6895273827303114], [-0.6255626499315714, 2.8760019288376846, -2.109848346871623], [-0.260205754250121, -1.3719898770712888, -0.8072584659842883], [-0.48973743870476466, -2.0620957376503215, -0.40201521908439186], [0.05431403975278962, 1.3784294543227993, 1.1645661069221336], [0.072559508632069, 0.7359331012483673, -0.32090039600147785], [-1.2333243135887655, 1.5746912905693367, 1.1699259166749059], [0.39497114549021445, -0.05340859616348634, -1.450288198184603], [0.9327499986990753, -1.1073991393082203, 0.602588319777698]] | null | [] | null | null | null | -25.051489 | null | 5.604033 | 1.988397 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 2810927341011992288118553110092594316436484988316539458486592270731618754980698337118153955273645922458075079245617372329299844557007994221135735235568438 | PO_2810927341011992288118553 | null | null | null | [
"water_90k_train_81239",
"water_10k_train_8105"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 4355395429279970799352702646369545041076890702821807792827857389216046916879714739092764304110884213860530916848790951961761911178617245562307373414296494 | CO_4355395429279970799352702 | 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
]
]
| [
[
4.37253,
1.77873,
0.521714
],
[
4.59084,
0.894812,
0.152794
],
[
4.19865,
2.3563,
12.127158769470215
],
[
11.907513769470215,
3.03132,
6.297127769470215
],
[
11.947557769470215,
3.53696,
5.39268
],
[
12.078323769470215,
2.0381,
6.14084
],
[
11.079947769470214,
0.874438,
11.422057769470214
],
[
10.459437769470215,
0.428839,
12.109544769470215
],
[
11.982698769470215,
1.09543,
11.853229769470214
],
[
9.784207769470214,
4.61265,
7.260427769470215
],
[
9.089117769470215,
4.0532,
7.715477769470215
],
[
10.471057769470216,
4.06649,
6.761347769470214
],
[
6.09318,
4.95596,
5.86894
],
[
6.790407769470215,
5.19005,
5.15461
],
[
6.1717,
5.6624,
6.600307769470215
],
[
1.72135,
8.424927769470216,
9.160597769470215
],
[
1.65047,
9.403497769470215,
8.794907769470214
],
[
2.50461,
7.9607877694702145,
8.711757769470214
],
[
7.472577769470215,
5.56636,
1.13798
],
[
7.8121377694702145,
5.883927769470215,
0.237846
],
[
8.250187769470216,
5.48112,
1.79707
],
[
11.558789769470215,
4.23444,
3.90778
],
[
10.720417769470215,
3.95746,
3.39337
],
[
11.665487769470214,
5.27435,
4.00015
],
[
3.17522,
11.013167769470215,
5.27584
],
[
2.92487,
11.329297769470214,
4.32071
],
[
4.0658,
11.407417769470214,
5.57208
],
[
9.319407769470214,
3.42759,
11.945970769470215
],
[
9.935477769470214,
2.61412,
11.892884769470214
],
[
9.825267769470216,
4.33324,
11.982268769470215
],
[
6.1103,
6.315737769470215,
8.237557769470214
],
[
6.669207769470215,
7.082367769470215,
8.591387769470215
],
[
6.2562077694702145,
5.41476,
8.744847769470216
],
[
1.54399,
5.97867,
1.70559
],
[
1.60699,
6.675287769470215,
0.937524
],
[
0.77466,
6.216577769470215,
2.31026
],
[
10.592257769470216,
10.512457769470215,
11.006637769470215
],
[
10.914687769470214,
11.490653769470216,
10.781547769470215
],
[
11.037687769470216,
10.238977769470214,
11.838556769470214
],
[
6.646837769470215,
0.519443,
9.549777769470214
],
[
6.17208,
0.633516,
10.425167769470214
],
[
7.210097769470215,
12.143933769470214,
9.504357769470214
],
[
8.003877769470215,
10.224127769470215,
10.160307769470215
],
[
7.983847769470215,
9.807867769470215,
9.238887769470214
],
[
8.959097769470215,
10.435067769470216,
10.505617769470215
],
[
1.96884,
10.988427769470215,
7.641887769470215
],
[
1.09897,
11.537255769470216,
7.567477769470215
],
[
2.64798,
11.197777769470214,
6.922387769470215
],
[
10.339507769470215,
10.657617769470214,
6.4365277694702145
],
[
10.197907769470214,
10.238017769470215,
7.336957769470215
],
[
10.318417769470216,
11.696902769470215,
6.440427769470215
],
[
7.454307769470215,
10.976677769470214,
0.470072
],
[
7.839157769470215,
10.604337769470215,
12.070650769470214
],
[
6.519107769470215,
11.434737769470214,
0.258489
],
[
3.47107,
3.81891,
2.33765
],
[
2.58069,
4.23057,
1.96042
],
[
3.60481,
2.83154,
1.93985
],
[
0.350657,
4.24897,
12.206197769470215
],
[
11.943959769470215,
4.68176,
11.849067769470215
],
[
0.839066,
4.97336,
0.279059
],
[
6.650927769470215,
0.358078,
3.53142
],
[
6.451307769470215,
11.828953769470214,
3.28969
],
[
6.604737769470215,
0.883715,
2.68169
],
[
11.552783769470215,
10.821727769470215,
3.18456
],
[
11.973548769470215,
10.231407769470215,
3.89776
],
[
10.683307769470215,
11.221317769470215,
3.54674
],
[
9.110327769470215,
3.43781,
2.88475
],
[
8.858767769470216,
2.81213,
2.11803
],
[
8.662107769470214,
3.15815,
3.76913
],
[
12.211212769470215,
7.074167769470215,
3.6249
],
[
11.316527769470214,
7.358667769470215,
3.16086
],
[
0.0262871,
7.7362177694702146,
4.33493
],
[
1.74714,
3.30794,
9.667447769470215
],
[
1.11256,
3.33078,
10.477867769470215
],
[
1.7419,
4.17148,
9.096947769470216
],
[
0.864132,
7.833527769470215,
11.836315769470215
],
[
1.22321,
7.956947769470215,
10.895547769470214
],
[
0.576665,
8.706417769470214,
12.239850769470214
],
[
5.24688,
5.76346,
2.57463
],
[
4.70998,
4.92655,
2.72021
],
[
6.09237,
5.66595,
2.10083
],
[
7.649217769470215,
2.61322,
5.09335
],
[
6.911467769470215,
2.19845,
4.54391
],
[
7.267037769470215,
3.42587,
5.61393
],
[
3.0803,
6.256197769470215,
10.492877769470216
],
[
2.26199,
6.594567769470215,
9.963127769470216
],
[
3.92447,
6.667207769470215,
10.178807769470215
],
[
2.20248,
11.349307769470215,
2.66924
],
[
2.69641,
11.067767769470215,
1.81158
],
[
1.20916,
11.150187769470215,
2.64969
],
[
5.46504,
0.411142,
6.723557769470215
],
[
5.96453,
0.404648,
7.622227769470215
],
[
6.023447769470215,
0.638202,
5.94662
],
[
8.666427769470214,
9.077107769470215,
5.0291
],
[
8.151367769470216,
9.455777769470215,
4.25311
],
[
9.448057769470214,
9.581577769470215,
5.29386
],
[
6.889197769470215,
9.749477769470214,
3.21009
],
[
6.05571,
9.215107769470215,
3.43808
],
[
6.887747769470215,
9.872897769470214,
2.22532
],
[
1.76038,
12.194976769470214,
12.142920769470216
],
[
1.62352,
0.594796,
0.208056
],
[
2.38302,
12.328935769470215,
11.365997769470216
],
[
10.729597769470216,
5.91706,
11.703664769470215
],
[
10.743167769470215,
6.7374377694702146,
12.321636769470215
],
[
10.520717769470215,
6.30981,
10.797047769470215
],
[
9.437697769470216,
0.945348,
6.4121777694702145
],
[
9.923387769470216,
1.28258,
7.236897769470215
],
[
8.718717769470215,
1.59234,
6.108
],
[
0.376162,
0.58542,
5.26931
],
[
1.30799,
0.952448,
5.06431
],
[
12.339417769470215,
0.328901,
4.44305
],
[
0.80365,
1.98223,
1.02395
],
[
0.302079,
2.10263,
1.89081
],
[
0.721195,
2.89546,
0.519745
],
[
2.91071,
1.72797,
5.88389
],
[
3.80162,
1.39006,
6.31451
],
[
3.10283,
2.65167,
5.428
],
[
10.685627769470216,
0.898515,
8.810347769470216
],
[
11.683120769470214,
0.861135,
8.484307769470215
],
[
10.620787769470216,
0.86067,
9.839507769470215
],
[
7.954257769470215,
8.659927769470215,
7.795447769470215
],
[
8.157887769470214,
8.653997769470216,
6.8090877694702145
],
[
8.387517769470215,
7.892907769470215,
8.335807769470215
],
[
0.81136,
1.35204,
7.921897769470215
],
[
1.37503,
1.67221,
7.127747769470215
],
[
0.980964,
2.07582,
8.643667769470214
],
[
6.648447769470215,
4.64363,
10.362067769470215
],
[
6.621217769470215,
5.57226,
10.825297769470215
],
[
7.378777769470215,
4.15811,
10.891707769470216
],
[
4.57361,
7.216607769470214,
0.231596
],
[
3.81934,
6.691567769470215,
12.188927769470215
],
[
4.86536,
6.538917769470215,
0.945766
],
[
3.4045,
0.378479,
10.007007769470215
],
[
3.73732,
1.3534,
9.977107769470216
],
[
3.26281,
0.0227562,
9.058047769470214
],
[
9.539687769470214,
0.0202301,
3.74682
],
[
8.567417769470214,
12.294221769470214,
3.70736
],
[
9.718527769470215,
0.532299,
4.63423
],
[
3.38563,
4.5112,
5.22794
],
[
3.3701,
4.87528,
4.26769
],
[
4.36213,
4.61298,
5.57204
],
[
4.67029,
8.263527769470215,
3.35912
],
[
4.0451,
8.079447769470214,
4.17222
],
[
5.03428,
7.3296177694702145,
3.14541
],
[
5.00648,
11.720481769470215,
11.893787769470215
],
[
4.52909,
11.843787769470214,
11.011407769470214
],
[
4.49561,
10.971107769470215,
12.370326669470215
],
[
1.44718,
4.94649,
7.285467769470215
],
[
2.07311,
4.82656,
6.478237769470215
],
[
0.533696,
4.45788,
7.2281477694702145
],
[
12.400327469470215,
10.367997769470215,
0.688771
],
[
0.668397,
11.037717769470214,
0.421736
],
[
11.875097769470216,
10.714917769470215,
1.47467
],
[
6.902147769470215,
7.158347769470215,
11.465446769470216
],
[
5.93842,
7.282387769470215,
11.865771769470214
],
[
7.261177769470215,
8.053027769470216,
11.157727769470215
],
[
6.850697769470215,
1.83184,
1.35336
],
[
7.472717769470215,
2.1039,
0.639084
],
[
5.83945,
1.86989,
1.08911
],
[
7.793457769470215,
2.85993,
8.258197769470215
],
[
7.253717769470215,
3.18399,
9.041817769470214
],
[
7.892737769470215,
1.88247,
8.344497769470216
],
[
4.45895,
3.00223,
10.483417769470215
],
[
3.56141,
3.48304,
10.312307769470214
],
[
5.25333,
3.64986,
10.347997769470215
],
[
8.364437769470214,
6.18635,
5.16735
],
[
9.091277769470215,
5.66541,
5.68657
],
[
8.560767769470214,
7.214477769470215,
5.21729
],
[
9.746837769470215,
12.168808769470214,
0.914744
],
[
9.984757769470214,
12.370881369470215,
1.89731
],
[
8.880177769470215,
11.656030769470215,
0.905814
],
[
9.369747769470216,
6.661037769470215,
9.071437769470215
],
[
9.981647769470214,
7.315677769470215,
8.657157769470215
],
[
9.318897769470215,
5.8042,
8.488137769470214
],
[
2.9714,
8.255067769470216,
5.35879
],
[
3.21274,
9.246597769470215,
5.41262
],
[
2.9339,
7.801527769470215,
6.278947769470215
],
[
11.289497769470215,
8.579507769470215,
8.667427769470216
],
[
12.261175769470215,
8.285857769470216,
8.583047769470214
],
[
11.066537769470216,
8.899327769470215,
9.604637769470216
],
[
4.00875,
9.734257769470215,
1.09056
],
[
4.0596,
8.907257769470215,
0.527198
],
[
3.87013,
9.459617769470215,
2.0704
],
[
3.67625,
7.150507769470215,
7.822197769470215
],
[
3.2082,
6.264797769470215,
7.628877769470215
],
[
4.72035,
7.040917769470215,
7.979817769470215
],
[
0.2509,
9.527297769470215,
5.42076
],
[
12.041360769470215,
10.000317769470215,
6.08348
],
[
1.22074,
9.645557769470216,
5.70221
],
[
10.372937769470216,
7.924847769470214,
1.09898
],
[
11.126957769470215,
8.609767769470215,
1.22422
],
[
9.477667769470216,
8.371437769470216,
1.22169
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13147912163742852521986676105554802382399270220368837682409561377489751356857023557520911077815186397990290978846572698392009045970492233441850075202504321 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.0256967319037038, 3.4781912983748846, -0.7187652316599972], [0.6458570752090587, -3.6094372546672844, -0.5322213029021028], [0.11747480108861377, 0.009005868037667841, 1.162783840086867], [-0.2873456452846683, 1.3829393266066854, -1.5639022884132707], [-0.17843439783664897, -0.6674610980151358, 0.962007795140786], [0.11100356800280306, -0.14021323023071466, 0.21068822385618363], [0.47655907152137067, 0.1841870868479982, 0.5032410370624774], [0.11547744803673117, 0.008202677129570365, 0.1346483080173387], [-0.5093120189830932, -0.138973015352646, -0.2938884292288292], [0.23399428980786208, 2.2365193846452724, -0.3655672118408432], [-1.1350177706313647, -1.5348179485978635, 0.5508375353201055], [0.7193506477737709, -0.9375243923380739, -0.19331784365660443], [0.22217105251746275, 0.013550605103440859, -0.6398164481980458], [-0.3037902007413536, 0.03280567827611866, 0.2767071167519206], [-0.27103768692119695, -0.22869432259116446, 0.36067486769595825], [-0.9022563237949535, 2.73950890959961, -0.5568391345902], [0.2515229491789431, -2.1898161880131064, 0.8638183354061401], [0.5730443199025868, -0.26531882195197676, -0.4983235417067785], [0.9670944107071306, -0.3119192455330582, 0.9532135441872083], [-0.22342384300093837, 0.3048005855895704, -0.31771399777628606], [-0.5801430323340496, -0.21211100183343656, -0.27320719567468554], [0.505374553566008, 2.652346954882197, 0.44463871586590414], [-0.1717753979528649, 0.21720715751422778, 0.039324091564283896], [-0.2413709664829761, -2.748519981336067, -0.5330842496179617], [0.3823417685290705, 0.40830345542945257, -1.240709229453629], [0.11796004600069729, -0.5207211285781934, 1.1311973884370343], [-0.06026143382716434, 0.11195020754085337, -0.12584408330774846], [0.5437041315633819, 0.9445537221190156, 0.06903313541932271], [-0.08317722236966035, 0.5820900829643043, -0.12327519067219646], [-0.6040236733603579, -1.534011375285553, -0.12814932187131947], [-0.12318586050965026, -1.9373067042720633, 0.6347341690473588], [0.43712370753131324, 0.10685795463415396, 0.2103417442451428], [0.03948731424963531, 2.0728327028184967, -0.7052095963143936], [0.651672208605877, 0.9416613328754078, -2.808869878042646], [-0.03098811301739943, -1.1909358505358942, 1.4376432101270915], [-0.6382596749769737, 0.29549463758839783, 1.1436038736333787], [-0.41347202925172544, 3.9981665634599737, -3.6142723581254885], [-1.1205341423350383, -3.0488688026115627, 0.530473727392097], [1.555264148423366, -1.0389401453219616, 2.8344590668380416], [-0.5046070079946159, 1.7295143387920133, -1.504181171977041], [-0.4688315788195583, -0.13909660319888711, 1.06533157101401], [1.0605181496340932, -1.857824541684229, 0.3133545991157181], [0.8868316933009317, 0.8400027406146955, 1.6861328365535555], [0.19574059908449593, -0.4061855500222891, -0.855431707524375], [-0.9411843271530738, -0.534641022839034, -0.9036830045462982], [-1.7790448784329234, -0.12257876231758867, 1.6134501737168112], [1.406711557241554, -0.23791614412857992, -0.21216477338759054], [0.03650420719047099, 0.27185943768830884, -0.9961657412755653], [0.6936140208460174, 2.053496625401335, -1.3614003500354719], [-0.1857256471233086, -0.19536810097950955, 1.201933000643524], [-0.3038986111327932, -1.7154123150735543, 0.3681872741811546], [-4.164754307361672, 2.0096597995188312, 0.8416072144080012], [0.510240011933816, -0.7024169446309103, -1.6605696662521052], [3.1981759301177943, -1.7069476317099528, 0.6859732564573565], [-2.351989460775386, -3.8451908283074276, -3.0338474587736965], [2.6520520786174813, -0.7670208650975779, 1.3221167605934299], [-0.3598023808656527, 4.550634591067331, 1.7712696851588776], [0.03271279225273324, -0.01251498231609695, -0.3033032212630071], [-0.36593190439764584, 0.057451002839484976, -0.16449802519630954], [0.544315566171101, 0.032332792148659265, 0.4359008383158749], [-0.27084688463226325, -2.119006856740438, 1.3557022998614081], [0.14223573449341126, 0.21049655428411848, 0.6499289695115288], [0.22282888677271806, 1.6479723787668277, -1.6068588219172855], [-0.15255120005966907, -0.08922565492885676, 0.017234216747931096], [0.37151417227365213, -0.2100360269412832, 0.38619467384083267], [0.09711706414252584, 0.31724523124370135, -0.20665275544523715], [-0.08825733331251855, -0.43761805891627764, 0.2850135209440203], [-0.060824734221084344, 0.38823886018181725, 0.5051533963674714], [0.22680191079819537, 0.1540893266934137, -0.7556074190868203], [-3.3390790840796303, -0.11675061967379748, -2.216381070331458], [2.5293748796644655, -0.8246995297590861, 1.2000813511577362], [0.6021850331215427, 0.8893424779666721, 0.9715869373283863], [-0.5318310254929204, 0.9458026098283994, 0.09490115574150107], [0.6577561997734657, 0.4527825044708445, -0.8369238854978118], [-0.24426248844345225, -1.2039754524182456, 0.8113173510397856], [0.20176734956540443, -1.1547397890420512, 0.04707092467992916], [0.12105581313864561, 0.24198847207261587, -0.3568206614594987], [-0.2753120918348762, 1.204656269676486, 0.5363105428672034], [-3.171949288220734, 3.030560455705249, 2.517449736606113], [-0.5815046668505307, -1.7040552424663449, -0.4217224936818424], [3.9667448956051294, -1.255093120189831, -2.24163635512122], [-0.4659175074976627, 1.9693571523972573, 1.3096148742526186], [-0.3019055944965682, -0.6657352045834178, -0.5869555413321123], [0.7149882136222426, -1.3494882162240922, -0.6404885926249712], [-2.865178235356358, -0.810306966191569, 0.29355192337380076], [1.1907754031565636, -0.4159481225922052, 0.7946525056676952], [1.7882207339643683, 0.9587381377349687, -0.9157469129056933], [0.8815325933673656, -0.029198430911358462, -0.35524654257579624], [-0.6494953279457706, 0.21241758642042763, 0.7556898109843143], [-0.17541104884018227, -0.16328773158627818, -0.17355593022186838], [-2.020301363542539, -0.7236090079495172, 3.0047154183860556], [-0.24019579783977116, 0.136838197924418, -0.8967881036507416], [2.058166945064552, 0.6156019031661037, -2.1459576800523146], [-2.8348146529219633, -4.509915648042629, 0.4380256819880905], [-0.909285653575895, 0.8541481284897304, -1.1642755670730756], [3.722327163481136, 3.0947263981905, 1.2120672040352949], [0.12660815974661455, 0.3646370506822917, 1.2181685408655138], [-0.5729489187581199, -0.45812930497664406, 0.4617328663880953], [0.38883815282569517, 0.5369913601254438, -2.2528286439334413], [-0.6845075479650936, -2.5740833250941435, -0.030298319378747746], [-0.326845188226458, 2.2398020512980628, 1.373329829509482], [0.8452671492230011, 0.361145368794806, -1.248024762667971], [-0.23396523582295628, 1.0948495523951758, 0.369935716974292], [0.09952767760657609, -0.8963327800066954, 0.5682178892756972], [-0.29428217577053767, -0.5336132923281869, -1.0305968815967723], [0.19114963582781308, -0.7050708310133509, -0.7997391212340398], [0.294443056791434, 0.028180500699897488, 0.6956087720485054], [-0.42710962285325743, 0.5660279993686178, -0.22721256936096842], [1.082074471867937, 0.7460803138871108, 1.1972800266429378], [-0.12926898439410733, -0.2147965440501775, 0.3767772799572603], [-1.0458090277235725, -0.7462494340977567, -1.8657862008315511], [-0.43964316502836887, 2.1939878198757006, -1.2134418477987488], [-0.03264280250401986, -0.4307331317767336, 0.6538143979407229], [0.3554078572382583, -1.8804996591577292, 0.5118228036488336], [3.1679858043097036, 1.8608253413192763, -0.12496292364612767], [-2.2938034354819403, 0.41862369105293373, -0.9601951733959165], [-0.8706481900668328, -2.1051476722988034, 1.1033836184092987], [2.1678435698761347, -0.36562965622631227, -0.07979004809952248], [-2.3719066178906636, 0.37661596529479824, 0.7515225155373774], [0.39268195166457653, 0.3040967853283447, -0.9432961615783165], [-0.027382903767998294, -0.5603603041041573, 2.3997377335810293], [0.3220144211839108, -0.07550566942983072, -1.15992614216852], [-0.267229013049142, 0.767437161000706, -1.06651541248853], [1.466831623918281, 1.806797938641453, 1.42471201863618], [-0.5096719414826725, -0.99667743832316, -0.050455497100672486], [-0.4359702209663962, -1.3874882266314896, -0.5974193123138594], [1.047322436788069, 1.0947758333289968, 2.0001587128130676], [-0.36723326273648643, -0.8947803432012807, -1.16267109327977], [-0.37632412452104286, -0.3735726687863066, -0.7130064716667274], [-1.8378770296593483, -3.0264798885714628, -0.6081042404941432], [1.0405229370369793, 1.7175501679927425, 0.1744670111515265], [0.3746459316615584, 1.1968333758302068, 0.3000686888240161], [0.44652939309261025, 0.6212088886113583, -0.8203154135292698], [-0.35228563796479867, -0.7695316497633183, 0.11891362380379975], [-0.16718139920522174, 0.13633820919909873, 0.5757632525198911], [2.686674021227622, 1.4621569678394069, 1.996442404594519], [-2.878686170129728, -0.4348167344014793, -0.397411680222302], [-0.09134312669445442, -0.9004133471404807, -1.457382574200408], [2.1637066293388005, 0.6914284673545956, -0.2376776412674129], [-0.529849283537405, -0.5535434586904372, 0.7533221280352741], [-1.5820024873680212, -0.25376877884800514, -0.3144595178252702], [-0.8353541030297669, -1.500876823245963, 2.045018932790761], [0.511350134342157, 1.228528237871479, -1.3190422418922036], [0.1559639591821867, 0.34382355645059176, -0.7780093423738926], [-0.17307372080074515, -0.6787704700501116, 0.599648229961857], [-0.22309817818505392, 0.6884146584725757, -0.9250051603346324], [0.5081064954302852, 0.11346231568065246, 0.6641047122961667], [-0.6369327317857534, -0.23413955973239112, 0.39102891001590595], [-0.8429645125088245, -0.362743771606191, 0.17756581378043512], [1.73196007722289, 0.5004136940537334, -0.6083991167588588], [-0.12694163011068268, -1.3642927392790796, -1.0810597506040627], [0.7756329865935374, 0.614331333378432, -0.5407857238258288], [-0.590927698074458, 0.3747430673722882, 1.318643291651706], [-2.3609094677830336, 0.3863941489610816, 0.2106470279074366], [2.234975620671173, -0.37934357074341774, -0.5265969717942179], [0.29350422280156735, 0.25125452504973866, -0.12252976082065799], [-3.0505209769771016, -0.8701234837722653, 1.844190850856789], [1.4004714551102924, 0.9203738684123342, -2.197305177853752], [1.9361705633697763, 0.222837993245599, 0.19249652653105828], [0.2382032148451119, 2.3285641433931237, -0.5665396964162126], [-0.5383963587985006, 0.6662555744623279, 0.5578018188661834], [0.3896520980446235, -2.7329999496975783, 0.03895462895025784], [-0.29140192849077123, 1.2567583038023427, -0.20934783777642482], [0.8830937030040953, -0.6914761679268291, 0.03968167239940817], [-0.8047520177342055, -0.7132146196182912, 0.21001781399552133], [2.2318880927229743, 2.0969952108625476, 0.989101720169363], [-1.2268673906746248, 0.550438585079608, -0.6903270177775697], [-0.777289497374734, -2.4799570868306526, -0.4672748055984861], [1.6127043102237069, 1.0087283374355827, 1.7852286071606365], [-0.17941442777526265, -0.06822179204978898, -0.9963782256427869], [-1.427613080711103, -0.6306449290822583, -0.438892965119607], [-2.215179883194308, -3.138047190609752, 0.2068890900985754], [2.273491664541823, 2.0154228959277587, -1.0548851456948933], [0.33164603400096787, 1.1976269398955444, 0.8413860572094645], [-0.04967277407447881, -0.3785244218257004, 0.7130238173293576], [-0.19102778254783498, -0.0017024204137634363, 0.06984144329789614], [0.28221349735391915, 0.4955525721015831, -0.5950039287925858], [-0.1667161018051631, -0.1387661683257793, -0.20876675807830872], [0.03244276364973556, 0.11019092370857204, 0.12033076444069778], [0.12585188885593213, 0.2890936544362399, 0.14613373852801237], [-0.6178308208141013, 1.6190701684090383, 1.3004823828777494], [0.2965713695961756, -1.547874896142845, -0.7733780504515942], [0.4153284487947366, 0.044081833367157375, -0.5759453819775096], [2.535020892850638, -0.09823152296652461, 0.507338949858893], [0.2819997120620003, 0.021552506188065142, -0.007539509083056236], [-3.35255232752774, -0.15748864292739279, -0.7548398735154281], [-1.56228914178865, 0.8929156844685202, 1.1442283174880705], [1.2237841991420835, -1.026524987294302, -1.5165659750950975], [0.022419138857233057, 0.00410118245382151, -0.07595145295943022], [1.2605049669304942, 0.8221367081054547, 0.16965272248847815], [-0.45645978494847467, -0.6917927262698326, -0.19133783626735215], [-0.6715373287332637, 0.0627978033452845, 0.07884470948616944]] | null | [] | null | null | null | -26.150746 | null | 5.433376 | 1.774635 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 4271639359232857403235213843879094888289764943446138930311394052654438697066120479830505664221233490084362217098196547720929617337086591592253349491116335 | PO_4271639359232857403235213 | null | null | null | [
"water_90k_train_73577"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:50 | 11935092976365676358847187311428311912468075692409374442965248055372097583567436707011238309266571407828287387594055226456934586080361495469063711102543746 | CO_1193509297636567635884718 | 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
]
]
| [
[
20.03,
361.18399999999997,
31.671999999999997
],
[
21.145999999999987,
361.758,
31.08699999999999
],
[
21.218999999999994,
363.101,
30.756
],
[
20.081999999999994,
363.907,
30.903999999999996
],
[
18.909999999999997,
363.328,
31.357
],
[
18.85899999999998,
361.991,
31.633999999999986
],
[
19.77199999999999,
360.142,
31.92999999999998
],
[
22.113,
361.224,
30.887999999999977
],
[
21.924999999999983,
363.561,
30.101
],
[
20.169999999999987,
364.969,
30.674999999999983
],
[
17.966999999999985,
363.869,
31.49799999999999
],
[
17.839,
361.52099999999996,
31.86099999999999
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1517592433918198586539589714601944681976737693888923822982140735833155800474697171730232867004343630080100755272851293204895148969118046139481113990884598 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.278189737265248, 0.2548848681642911, -0.7926815180230108], [2.6620103969901807, -1.035396599903211, 0.06435455922069407], [-1.9408214558908472, 0.7734673806141407, -0.5745863840017484], [0.4399818911282139, 0.18369889317326754, 0.37105328067190163], [-1.0021574535179607, 0.9981360350937446, -0.010376133755873674], [-0.8985747069016656, -2.028718172877281, 1.1499945361162713], [1.1227812729287978, 0.17470627722184928, -0.1341093088967638], [-0.9521020341258566, -0.1439405529450333, 0.348459028677584], [1.4151209079413647, -0.1393633794901416, 0.002131489142482476], [-0.2350425402376009, 0.07738795135582371, -0.09716845934089952], [0.24370794760916056, 0.31666172315281704, -0.28159233182946436], [1.4232823891221882, 0.5684768253274427, -0.045479869491234365]] | null | [] | null | null | null | -6,353.796567 | null | 2.857007 | 1.487111 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 5530165666170017891270684623736945625142124384273212548019857659679657365041950625921979949432019157752139478999454371331661468587330037158690596300553901 | PO_5530165666170017891270684 | null | null | null | [
"benzene_10k_train_5982"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 10121784885588672494277510676231770466212761046327534375305611725662086110422702706927041753462831541968601829585118497080977240450338497706360145791764074 | CO_1012178488558867249427751 | 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
]
]
| [
[
7.53837531,
4.577394630000001,
5.2394875
],
[
6.59107335,
6.84364196,
3.99937099
],
[
8.21965706,
5.0068616100000005,
4.135926560000001
],
[
7.69942217,
6.186012590000001,
3.5255274800000005
],
[
2.4812741700000003,
7.14740246,
5.96574864
],
[
6.334672810000001,
5.1833575100000004,
5.65998952
],
[
5.89727008,
6.383390670000001,
5.146340980000001
],
[
5.73917215,
3.3242533100000005,
7.06982651
],
[
3.5514371500000004,
5.0488342500000005,
5.14992648
],
[
5.57358781,
5.40298183,
7.9034128
],
[
5.7475474900000005,
4.5223771600000005,
6.8654701000000005
],
[
3.5642755000000004,
6.19321195,
5.553134490000001
],
[
4.80391603,
6.99190671,
5.56205059
],
[
5.05070959,
5.00145383,
8.60794329
],
[
7.90561115,
3.89843149,
5.91013186
],
[
6.34383839,
7.869784920000001,
3.5622618600000004
],
[
9.17111881,
4.47863839,
3.74422179
],
[
8.27385082,
6.67993588,
2.64275838
],
[
2.23751565,
6.70784524,
6.93232407
],
[
2.7670759800000004,
8.15593521,
6.11493234
],
[
1.5425789200000004,
7.232566,
5.38408359
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2253379256230679960081293353988744634755180909646410928935882101156196768615865162959527359398324988658736378826717161441278852294297233567229551682539200 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.2644087058807885, 1.3671988868860367, -0.8425169571040863], [-0.5575522125759199, 2.1592113347281687, 0.10973704971188329], [1.0915229873694068, 0.45287935201123586, -1.3576632568481593], [2.0664403423559534, 0.13290531523489127, -1.7853439378125144], [-0.9175977849352035, -1.2853305574881952, 0.3374794015424359], [0.4181972693877591, -0.7573470154346615, 1.2506130423559514], [1.6840168417768508, -1.1284128417192905, -2.0670950575303486], [-0.5979890366884151, -0.2230484937290783, -0.48525309942208567], [-0.4212728360321509, 1.1538139545319281, 0.8579612216771858], [-0.50761809423211, 1.2499134982108937, -0.7207076448846319], [1.3730310080969668, -0.2769998248379545, 1.0651886620235849], [0.89600154923613, 0.7477802559880556, -1.9404105668618683], [-2.5934924025555595, 0.5398480319079325, 0.69508614160082], [-0.07403143539946398, -0.6717458736622901, 0.4076046910430062], [1.0168337171639608, -2.3975442958844626, 1.2843216067553906], [0.013320504476273788, -1.4221793370169546, 0.484557100448174], [-1.4964485050010776, 0.9767177075329799, 0.7079506951221315], [-0.9710633782967103, -0.9604964326090214, 1.3709508752548552], [-0.6394954335810624, 0.21324836763709626, 0.5689100313428513], [1.0111914476356616, 1.0038855831149496, 0.24044811492785506], [0.47041415767951095, -0.8742976154022629, -0.18181811334242703]] | null | [] | null | null | null | -17,637.870795 | null | 2.903731 | 1.8011 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:28 | 5844368450230159677956383037819300680321192162086381602435576516621787054349029426511721275666134170396046424888711435129286666630739467908557169917504454 | PO_5844368450230159677956383 | null | null | null | [
"aspirin_10k_train_4946"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 3652152319148236151344133622025817565564877638564071588067799638866803003964990033718294642749574601405004202078473437297221105721356600676527554367927098 | CO_3652152319148236151344133 | 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
]
]
| [
[
6.61973709,
4.07716124,
4.44333878
],
[
5.1502685800000005,
4.23944787,
4.19972396
],
[
4.46365734,
5.45509175,
4.45525369
],
[
3.10433015,
5.44756064,
4.13572814
],
[
2.31178861,
4.2353779000000005,
4.16318183
],
[
3.08321147,
3.0451748700000003,
4.0835839300000005
],
[
4.49004352,
3.09621336,
4.0212647100000005
],
[
7.25188427,
3.6080063100000004,
3.55993151
],
[
7.30948437,
4.93950961,
4.59303354
],
[
6.85149672,
3.55449975,
5.32960877
],
[
4.90586977,
6.49171048,
4.44798877
],
[
2.6102596800000004,
6.3959712500000006,
4.24189504
],
[
1.29661524,
4.29395416,
4.11060532
],
[
2.67302226,
2.0204964800000003,
4.14028405
],
[
4.9645380800000005,
2.11556186,
4.11542682
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10942253052479738181805825310590018681225610084282825130087871199635980426592016714506882446076520429222722541584479254293883126246928088782100242542763445 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.9263237739255423, 0.8070750873783324, -2.501380692434771], [2.7077619646391584, 2.649157407212018, 1.5054078920088163], [-0.19102621218910476, 0.49337374229491643, -2.5386087084580398], [-1.1415328895893297, -1.1239632086503415, 1.958457536593472], [5.058534307755922, 0.231700987092832, -0.8767391478744518], [-0.7230769168110398, 0.13460703720271133, 0.09061367946579933], [-2.730476856471933, -2.5577332324452557, 0.4056990984243165], [-1.570551380505022, 0.18323845501144667, 1.3666906651829172], [-1.0749570277394644, 0.6254736245353634, -0.11909650249723472], [-0.010345462649657997, -1.400750709419441, 1.203699885026186], [0.20626404950963387, -1.2576975266010904, 0.4221038362723586], [-0.5737053699499223, 0.5296266220355222, -0.2586616434734316], [-2.9560504387246604, -0.07036922925808849, -0.051573882143882706], [-0.33476256595363885, 0.5573085423719661, -0.15179991872531293], [0.4076010247535109, 0.1989524012390985, -0.4548120973667236]] | null | [] | null | null | null | -7,381.312481 | null | 5.139176 | 2.293014 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 5903518542361273260963795040288275299565275245355743518281683560674195369746541582158246542705569201970500439034671744394208520271960390901079739326125806 | PO_5903518542361273260963795 | null | null | null | [
"toluene_10k_train_511"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:50 | 672598995334615286731541337566591784820154909826643945197183708123402763042322327757067974845101549398602925156228519268913409604368639196732973538732962 | CO_6725989953346152867315413 | 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
]
]
| [
[
6.526679079999999,
4.69193222,
4.8157652099999995
],
[
5.0693274399999995,
4.7113466,
4.80287081
],
[
4.34629187,
5.917426949999999,
4.92468169
],
[
4.92471841,
7.1777448999999995,
5.011028189999999
],
[
2.9470806699999996,
5.78187173,
5.097382489999999
],
[
2.3618544299999997,
4.52866579,
5.195318009999999
],
[
3.02304966,
3.3726081999999993,
4.786923069999999
],
[
4.4206467499999995,
3.5006064799999996,
4.576797429999999
],
[
7.289704949999999,
5.67482109,
4.652822199999999
],
[
7.13922473,
3.5030614799999995,
5.2931366099999995
],
[
5.8084123,
7.0259328,
4.58429678
],
[
2.2216671499999996,
6.598858079999999,
5.05485648
],
[
1.2882090799999997,
4.568755589999999,
5.4973564999999995
],
[
2.56090803,
2.3990206699999996,
4.58529932
],
[
4.91684175,
2.6465903799999997,
4.2738314299999995
],
[
8.03003403,
3.78455929,
5.0316946
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7858334475638265173371929785265144641871925239430613512182955953693383558424779839184126005962742166658047190996458650215332726061999622990387099605493422 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.6856056667781047, 0.7486013171493838, 1.4037027044649186], [1.0145464833640392, -0.20654089598772943, -0.6484495346732236], [-0.9220292035547334, 0.9847425859341365, 0.638815298871077], [-0.15009310760920683, -1.5939390536633284, -0.8370965656672384], [0.3752946193107797, 0.350212751375238, -0.037136802215275766], [-1.4975929915740072, 0.04519992448429255, -0.32305008225506543], [1.453735516838759, -0.005730409049405363, -0.09160974911910023], [-2.97085976431126, 0.820893167918699, 0.9035935867148721], [-1.3543990516525226, -0.8289117744568948, -0.4069374125195094], [-1.3462604424032723, 1.2245327861499324, -1.3222958993748477], [0.1718944553314895, 0.34290709901339006, 0.4777080798156497], [0.6129270637397207, 0.42047608888422977, 0.4757876609832074], [0.5925766603248033, -0.4765482056114651, -0.4494074328674883], [-0.14399088655274625, 0.2993550890868401, 0.3419609446749809], [1.4801665016532706, -1.6775453998294585, -0.4853131910774214], [0.9984784803167754, -0.4477050713978646, 0.35972839424445924]] | null | [] | null | null | null | -13,487.816918 | null | 3.211908 | 1.483729 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 6968670808819406879546091267934764778747409128915585112729266257652498159764007183052334646477126263749144337622700490307369179173995416953316199892187163 | PO_6968670808819406879546091 | null | null | null | [
"salicylic_acid_10k_train_8700"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 9566175846594367842214089170645773040409922950546220308656311524256014841551231510159442267035177082894983945443247295981370078197307884431318368119626344 | CO_9566175846594367842214089 | 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
]
]
| [
[
3.34742391,
3.68016016,
3.89300363
],
[
2.172344,
3.3999422,
3.04375191
],
[
4.53628961,
3.08410033,
3.2925787
],
[
3.50122705,
4.81330815,
4.00250186
],
[
3.3892138,
3.2319823299999997,
4.8975509299999995
],
[
2.35897041,
3.8156401399999997,
2.03366351
],
[
1.8706411299999999,
2.38075608,
2.96550532
],
[
1.22544576,
3.79002039,
3.48604161
],
[
4.5033777399999995,
3.27470911,
2.3215328399999997
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11309632892610090076358192671387251347928207121643159947015809328173499871134571435530157449088336940556064459659493828160033222494173503095547231371860282 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.9406156938568602, 0.7050208026141648, 0.16708376826498275], [-1.6516078244115917, 0.8651426222023614, 0.09263461710121888], [-0.05016463018830451, 0.3371085148491881, -0.601684564404879], [-0.192840578386784, -1.0979619058676906, -0.02607790775468203], [-0.5771097455694841, 0.1184671266649668, 0.015370086692320902], [-0.41510293987733143, -0.02376302481990866, 0.20670647616792684], [0.45586963934681435, -1.4448993482584087, -0.2680390240267782], [0.43826876909974277, 0.6365273075455367, -0.32824558018639644], [0.053282507203436864, -0.09565939480267574, 0.739376549344941]] | null | [] | null | null | null | -4,215.160882 | null | 2.071463 | 1.10269 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 7009818415773160588193063264031875844719088343935670666255889333519874377149794249649823926817192035353660212213776272323945573044864420543052137969800159 | PO_7009818415773160588193063 | null | null | null | [
"ethanol_10k_test_3109"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:44 | 9727311604304745112331693381540488441821738958117691196695333626684795252016590509885606864406083831692262049118237107481348135467994061639248753479068439 | CO_9727311604304745112331693 | 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
]
]
| [
[
5.42045785,
4.03331781,
3.47317991
],
[
5.12378465,
2.70118264,
3.8454284299999997
],
[
3.89817357,
2.29360506,
4.06939371
],
[
2.76153244,
3.0179076,
3.7906708399999998
],
[
3.02002829,
4.32307233,
3.50794874
],
[
4.34382444,
4.98419874,
3.62124224
],
[
1.6704438099999996,
2.5701886399999996,
3.98105997
],
[
4.29729035,
6.21282525,
3.78215441
],
[
5.955267129999999,
1.9813777,
3.90476403
],
[
3.6896563199999997,
1.23753423,
4.325368839999999
],
[
2.2027593,
4.96502174,
3.44827453
],
[
6.43609764,
4.3128122,
3.7265924399999997
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9194557566054323646158894935002879994765787443212314529082171268044769618837440905101704078317864649457250286473673101554946928418304373768809412249932090 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.2603655052006595, -1.5548130001792575, 1.7926611534319563], [2.7446769022490196, 2.3204325767516263, -1.2328485311987543], [-1.1493325490453146, -4.79503761970985, 0.6792666413138365], [0.40153816407132914, 1.536820240151182, 0.7978778773764345], [0.9056091292218513, 1.3514262486384503, -0.45196343634919045], [-1.9367320261371066, 1.0363666995451473, -0.3824166010607452], [-2.5457116807728655, -1.35701022018363, -0.06584363619438428], [0.8367518160652759, -1.2238885324215154, -0.24330882552983615], [-0.4150394952000432, 0.12707576741140325, 0.2682981521674957], [0.46504318930876215, 2.718666735184956, -0.7023662397274987], [0.6947996739639263, -0.5545404655133357, 0.1606074205643652], [0.25876238146582503, 0.39450157033182354, -0.6199639747937792]] | null | [] | null | null | null | -11,279.324933 | null | 4.977424 | 2.190565 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 7482152418099440551910667575721946762617306867445334103208367194923769769953278641472169702508919405925022442773902303412583588150309677639400559975759499 | PO_7482152418099440551910667 | null | null | null | [
"uracil_10k_test_7627"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 7844556857654951251528751198296134980994830974048760300431943189721546917597388262826865065192223054739812991916384034962875677262392633141374322994484814 | CO_7844556857654951251528751 | 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
]
]
| [
[
1.07236,
3.45723,
9.0416
],
[
3.66524,
7.14092,
-1.40728
],
[
7.55927,
7.31516,
-3.18281
],
[
9.88795,
5.78867,
6.63182
],
[
1.67041,
1.08282,
0.23044
],
[
0.99933,
7.76243,
-1.84562
],
[
-1.00892,
8.78992,
0.55534
],
[
-1.71499,
7.89114,
6.55414
],
[
9.37106,
0.19218,
2.86521
],
[
6.91142,
3.70398,
8.36084
],
[
5.11767,
3.58604,
1.38495
],
[
9.88751,
4.19193,
-1.91355
],
[
5.58747,
7.60024,
2.16379
],
[
2.30704,
3.68988,
4.14816
],
[
0.21004,
0.03888,
3.30507
],
[
4.75431,
7.21436,
6.66947
],
[
6.86551,
9.5261,
5.99825
],
[
3.5276,
2.96747,
6.77795
],
[
9.38421,
3.65862,
2.89898
],
[
6.0218,
0.08184,
7.73592
],
[
0.35447,
10.26122,
7.63428
],
[
3.48965,
4.21066,
-0.95052
],
[
8.39634,
0.80588,
-1.7417
],
[
8.0172,
10.56498,
2.28907
],
[
9.10821,
2.20778,
6.13799
],
[
-0.18771,
7.39022,
3.29486
],
[
5.63411,
0.0271,
1.49985
],
[
-2.07067,
9.27709,
-2.43461
],
[
4.05044,
9.47943,
-3.87996
],
[
1.33136,
5.64954,
1.04046
],
[
7.02305,
5.42465,
-0.0721
],
[
2.40751,
9.05482,
1.88915
],
[
8.24181,
8.66016,
0.50342
],
[
0.40614,
2.26917,
5.7379
],
[
6.21436,
2.71091,
4.34756
],
[
1.25179,
5.85518,
6.45424
],
[
7.48973,
6.06474,
4.80893
],
[
4.4407,
1.7989,
9.8868
],
[
10.40596,
2.15618,
8.64541
],
[
1.98874,
9.20003,
-3.42964
],
[
8.07797,
9.41307,
-4.59973
],
[
-1.31825,
7.48877,
-1.71829
],
[
4.97906,
7.70008,
-3.35308
],
[
4.21825,
1.61031,
-0.39964
],
[
10.37823,
1.83299,
-1.79137
],
[
1.80915,
5.69053,
-1.08133
],
[
7.37189,
5.13086,
-2.02599
],
[
-1.25603,
10.81279,
-1.48447
],
[
8.06574,
0.05198,
0.72355
],
[
-0.6753,
6.0512,
1.31371
],
[
4.99452,
5.85248,
0.22625
],
[
2.27016,
3.94982,
1.57351
],
[
7.50444,
3.80029,
0.90755
],
[
2.8971,
9.22822,
-0.15044
],
[
8.68451,
9.07348,
-1.40078
],
[
4.85068,
2.0101,
3.05879
],
[
10.95781,
1.81329,
1.62383
],
[
2.48356,
6.98562,
2.31661
],
[
8.35486,
6.56957,
0.92243
],
[
0.57174,
9.80272,
2.27613
],
[
6.39409,
9.3917,
0.95621
],
[
2.24623,
1.70846,
5.30846
],
[
8.13555,
2.06237,
3.94057
],
[
-0.00453,
4.54694,
5.1721
],
[
5.93723,
4.97738,
3.83312
],
[
-2.32166,
9.198,
4.54228
],
[
3.86245,
9.34878,
3.37348
],
[
-0.38392,
1.94174,
7.65306
],
[
5.94319,
2.38151,
6.32813
],
[
0.71288,
7.76943,
5.75256
],
[
6.97969,
7.91711,
4.16316
],
[
3.10255,
5.34038,
5.75942
],
[
9.44585,
5.57303,
4.28003
],
[
3.79005,
0.15415,
8.96775
],
[
9.50476,
0.50697,
7.7505
],
[
0.67757,
5.68117,
8.33204
],
[
7.28941,
5.67531,
6.75388
],
[
-1.89515,
9.98267,
8.04763
],
[
4.50051,
9.70835,
6.40927
],
[
3.53325,
3.71438,
9.21157
],
[
9.36863,
3.80151,
7.72519
],
[
0.36788,
2.34814,
11.11173
],
[
6.48258,
1.66369,
9.59949
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3820787682382374897380340783387895649177588705177277954841030006299398637821695233560750333223813880170841724373774242059283904263677014632386233396550274 | 1 | VASP | DFT-PBE | null | [[-0.102479, -0.362046, 0.207513], [0.319724, 0.312181, 0.230882], [-0.053379, 0.354211, 0.025846], [0.123389, 0.009645, -0.171017], [0.241268, 0.105276, -0.075118], [0.217205, 0.036091, 0.001513], [0.019135, 0.041327, 0.016433], [0.012699, -0.070966, 0.056779], [0.06875, -0.300131, -0.02769], [0.020422, -0.165992, -0.061133], [0.013629, 0.24507, -0.384918], [-0.339272, 0.071654, -0.044474], [-0.438393, -0.258243, 0.172898], [-0.027111, 0.589218, -0.665956], [-0.061881, 0.113214, 0.20245], [-0.033361, -0.125861, -0.05181], [-0.352909, 0.240854, -0.633643], [0.418748, 0.402504, 0.449447], [0.263578, 0.191635, -0.536591], [-0.085442, -0.0294, 0.134412], [0.41894, 0.227698, -0.36622], [0.296419, -0.581508, 0.333058], [-0.495831, -0.349766, 0.321388], [-0.480186, 0.921878, 0.570404], [-0.193494, -0.293127, -0.492705], [0.309753, 0.36883, 0.399833], [0.083841, 0.238755, 0.240136], [-0.169115, -0.067363, -0.390565], [-0.353836, -0.924234, -1.149539], [0.671491, 0.289679, -1.26759], [-1.732892, -0.690903, -0.997637], [0.572395, -0.105073, -0.839147], [-0.122028, -0.129365, -0.587493], [-2.201399, 1.025323, 1.154999], [0.548145, 0.441351, -0.106653], [-1.085658, 0.921822, -1.49313], [0.15443, -0.171552, -0.525697], [0.379175, 0.740489, 1.108024], [1.027714, -0.380461, -1.070308], [0.665263, -0.163282, -0.581018], [-1.019688, -0.644671, 0.235629], [-0.063437, 0.535875, -0.118083], [-0.066952, 0.209938, 0.201216], [-0.469145, 0.377038, -0.846064], [-0.087058, 0.675287, 0.627002], [-1.133407, 0.595462, 1.143834], [0.693557, 0.53456, -0.792949], [1.434659, 0.996688, 1.367367], [0.313511, 0.349455, -0.051502], [0.504565, -0.031004, 0.180912], [0.963294, 0.217998, 0.281401], [-0.420991, -0.445659, 0.679728], [0.500126, -1.429059, 0.568244], [-0.340318, 0.170114, 0.873676], [-0.023002, -0.172131, -0.843815], [-0.322329, -0.359965, 0.3124], [0.058666, -0.574098, -0.477342], [-0.363405, -0.828409, 0.025411], [0.605812, 0.983084, 0.666417], [0.082779, -0.146217, 0.059334], [0.255251, 0.39322, -0.344401], [-0.004334, -0.741947, -0.089938], [-0.55245, 0.06018, 0.295281], [0.851503, -0.646601, 0.599285], [0.504338, -1.009132, 0.427085], [0.74337, 0.070816, 0.183794], [-1.025644, 0.100393, -1.228823], [0.958716, 0.22529, -0.728914], [-0.37687, 0.020585, -0.162882], [0.001962, -1.067694, 0.041338], [0.021742, -0.111007, 0.238145], [0.448133, 0.102442, 0.53192], [-0.594675, 0.525087, 0.058566], [-0.720042, -0.001361, -0.099021], [0.567956, 0.185559, -0.036686], [0.265476, -0.060943, 0.563257], [-0.311392, 0.847178, 0.598396], [-0.469634, -1.062811, -0.304438], [-0.643105, -0.257604, 1.876698], [0.922844, -1.71597, -0.035859], [0.296313, -0.616525, 1.507125], [-0.22728, 0.19383, -0.521987], [-0.265471, 0.836175, -0.561826]] | null | [] | null | null | null | -357.395768 | null | 2.689139 | 0.859339 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 8780875346287685853693155923250283367758055184095338778057229621140142900249404447347495995753949333746290165137224407906246169918616762995028898951369579 | PO_8780875346287685853693155 | null | null | []
| [
"lips_20k_train_17343",
"lips_19451"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:43 | 7333107492730535830248597892467872423997165172832264839330750761665251691503950629524686029334731896324171541746761987277290658757584823470530900576383958 | CO_7333107492730535830248597 | 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
]
]
| [
[
3.53314662,
3.30394086,
4.69376753
],
[
2.31212462,
3.92962605,
4.56338488
],
[
2.22936201,
5.38204408,
4.62160956
],
[
3.4266360899999997,
6.02416832,
4.56113506
],
[
4.69740609,
5.39980599,
4.56130479
],
[
5.90257913,
6.113670190000001,
4.47976641
],
[
7.0053673100000005,
5.4636442800000005,
4.79369065
],
[
7.12284545,
4.07489186,
4.98904349
],
[
6.00994033,
3.26299481,
4.90238173
],
[
4.74379088,
3.98610285,
4.78826187
],
[
3.60197782,
2.2353693,
4.91397421
],
[
1.36991334,
3.4625406300000003,
4.47638882
],
[
1.2605575500000001,
5.91798556,
4.65835582
],
[
3.3568168099999998,
7.1152134799999995,
4.68104414
],
[
5.84758103,
7.3074796200000005,
4.39870511
],
[
7.883100150000001,
6.1048456600000005,
4.91379384
],
[
8.17184253,
3.6050331,
4.96301784
],
[
5.97357032,
2.22095271,
4.80438958
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2848280960272394595367319115744684057272556183654183414924832243452101540773717423691193846957469078621597342333196978282072143484233071083106476356402538 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.8601646588997126, -1.04291231169115, 0.6450192449433058], [0.14367894080445714, 2.1754939623434337, 0.3597613478533875], [0.08199849551029205, -2.0931945690513483, -0.5374260381162262], [-0.05507489399003145, 1.8465863870372394, 0.4515686710533847], [-0.7705223197395376, -0.3191656471233086, 0.19320857567392236], [-2.700350093124526, 3.630353237177652, 0.22140136783775904], [3.5426138839887393, 0.14661291917528313, 0.6094575071030488], [1.5332686968030207, -1.7923367869631737, -0.7409115380290644], [-1.1897312293478204, 3.333965422137055, -0.05440369893805516], [0.9884127134600607, -0.19681854906133944, -0.8282178944100133], [-0.3308015613438032, -0.181071665146753, -0.4202579018751529], [-0.907158312464333, -1.2373408783713464, 0.04542526512671874], [0.5363630459525631, -0.3463824464821261, -0.033287454606184076], [0.4755574942087169, -0.020805046626008433, -0.3733532476544328], [0.2783929476980571, -2.6104207560800887, -0.017450271357280757], [0.3755672313330315, -0.3704882687749453, -0.1182221284710839], [-1.4317394452727, 0.7157977231671272, 0.39396609569732166], [0.2884338736767428, -1.6452478712969179, 0.20135051565185866]] | null | [] | null | null | null | -10,489.885874 | null | 4.529942 | 1.884084 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:44 | 34944035046600907666631268701412003278614323769841018300518478268466931120863334084271959524172944704379692867963407382499260964914391264615235147042607 | PO_3494403504660090766663126 | null | null | null | [
"naphthalene_10k_train_4577"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 9189395504492849508291286850640304602355765473447298839677933610631253961629402043230061018302361429516473242330195953497733167191774046637397014045763915 | CO_9189395504492849508291286 | 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
]
]
| [
[
4.617483979999999,
3.53268731,
4.5718092299999995
],
[
4.0441388,
4.643152799999999,
3.6869413499999997
],
[
3.35802262,
3.8549165399999996,
2.4906396299999995
],
[
2.23309592,
3.5385071399999997,
2.33416316
],
[
3.9139108699999996,
2.63084906,
5.0256424399999995
],
[
5.707484,
3.4222304799999996,
4.6088295399999994
],
[
3.26786034,
5.27782866,
4.19164321
],
[
4.85735036,
5.27261957,
3.3802044199999997
],
[
4.17875059,
3.55394064,
1.7175976699999997
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3045739781712535198573021097876022411651050426982956952438822388355966927278737244724073854952583422296043198378033592704411046189867187184062636781447365 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.511962914386367, -1.1719847536708863, -0.17209475179975875], [-1.6494217347554492, -0.548981968316532, 0.4544047409283864], [3.9759726520916576, 0.751250240128809, -0.6103407411439359], [-2.1778487115557246, -0.22755978131047436, 0.25500382099905106], [0.5516661735935574, 0.8387351610781508, 0.06096997967931997], [0.6117541469701344, 0.32474882953960277, 0.18812234848267165], [0.45642221126250876, -0.6355258416430222, -0.07976047401936352], [0.5193349761619338, 0.46613111830317205, -0.6761148380970998], [-0.7759167993822551, 0.20318699589118602, 0.5798099149707286]] | null | [] | null | null | null | -7,263.761174 | null | 4.092096 | 1.609492 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:11 | 4089836273858840644098544141408408277895497992555306499202606023191608395401655612151571398347938973567160696527082742387758825310600893337739049567059190 | PO_4089836273858840644098544 | null | null | null | [
"malonaldehyde_10k_test_4649"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 7181265954809377572013347684610726503959645191248537043541777622262159752133387819795609008159774685281416431424904567782983876290272935170098755959568079 | CO_7181265954809377572013347 | 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
]
]
| [
[
7.67883168,
5.15710689,
5.60984206
],
[
6.28530821,
7.56021623,
5.56584559
],
[
8.41181245,
6.43792468,
5.71478427
],
[
7.67547675,
7.6545117099999995,
5.82532456
],
[
2.0847184,
6.08492998,
5.44001008
],
[
6.33439719,
5.04874997,
5.35401385
],
[
5.71812666,
6.33201549,
5.32160305
],
[
4.9745833600000005,
3.39346249,
4.30382235
],
[
3.9829504900000003,
6.24601406,
7.0937803200000005
],
[
6.50326477,
2.94024352,
6.02333334
],
[
5.73181948,
3.69258021,
5.16573815
],
[
3.48826511,
6.26506217,
5.97098632
],
[
4.39113684,
6.34046246,
4.87719004
],
[
6.02128657,
2.0705524,
5.9496501
],
[
8.29151449,
4.24089088,
5.52858657
],
[
5.57533288,
8.34303244,
5.71700499
],
[
9.50253925,
6.42887936,
5.85496721
],
[
8.185364700000001,
8.67256302,
6.00642533
],
[
2.10158874,
5.0932517,
5.02282284
],
[
1.4088910200000004,
6.08366747,
6.2590056
],
[
1.80563099,
6.92859023,
4.72001433
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10505366887336040095094918255136749415898582114428998997422648184093037921842040074562732036861506819148454298728212313271847237538658261615220677675832520 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[3.3376783146129165, 1.3022370574850972, -0.4772698193820765], [1.327410394160832, -0.49745361949152006, 0.7217257015794838], [-1.6450160658813482, -0.7458290283979274, 0.6520380164260353], [0.6421819732029063, -0.0960277674553871, -0.48848857720310485], [0.7977965164864758, 1.6035821893333486, -0.1953853826788051], [-0.12002087971937492, 2.5516390267643625, 0.25802427304101355], [-0.9612466600383001, -1.3557716665113593, -1.1529109670680167], [-1.8430444258861087, -1.5570750159517954, -0.7394696640997875], [-1.7014732994366162, 0.017294947653604238, -0.595116503571593], [-2.3159592529385047, -2.4199664760026565, -0.38198973609165215], [3.2005952290669417, 3.0659709034117553, 0.9093061456193627], [1.72418537527198, -0.10142092245168281, 0.0012109524240716612], [-1.2088254450518876, 0.20758916544351194, 0.6933723859510257], [0.8731188993597675, 0.02234141085052984, 0.3313406586431319], [-0.122708773758733, 0.47777888366554955, 0.32411473068498575], [-0.21773472817579953, 0.9488327998874926, -0.22452740236345356], [-0.34935249914018496, -0.10154919888458497, -0.10272540995320788], [-0.7629841931455356, -1.6191320254409738, -0.2210455968502189], [-0.2665039465256866, -0.4834670201010247, -0.8374917838360454], [-0.8118827474243382, 0.08729042837875511, 0.932636409123092], [0.42378621496061547, -1.3068640721850855, 0.5926515696057569]] | null | [] | null | null | null | -17,637.825351 | null | 4.52447 | 1.815795 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:21 | 4746556246708508772245485199914857289826701022857210104308971387197519901643138442826968192365204004852567697406498263109983560737607258627430612286715508 | PO_4746556246708508772245485 | null | null | null | [
"aspirin_10k_test_6323"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:50 | 5050364314587664177218092580331427645360023528027397259150713926297283542264464708247531264034305841823584975310253551792585497240759341054801092628010098 | CO_5050364314587664177218092 | 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
]
]
| [
[
7.2151977694702145,
7.704777769470215,
1.06986
],
[
8.101147769470215,
7.325637769470215,
1.42752
],
[
7.357317769470215,
8.235827769470216,
0.206603
],
[
6.11969,
5.88522,
7.180877769470215
],
[
6.463597769470215,
6.517087769470215,
7.963027769470215
],
[
6.3513177694702145,
4.94204,
7.4026277694702145
],
[
6.694887769470215,
9.003277769470214,
3.56715
],
[
6.4738777694702145,
8.047637769470214,
3.27085
],
[
7.640477769470215,
9.093507769470214,
3.95727
],
[
7.662767769470215,
2.81225,
1.93688
],
[
6.9784077694702145,
3.57426,
1.93594
],
[
7.286417769470215,
1.87821,
1.97401
],
[
10.021247769470214,
5.53437,
11.823959769470214
],
[
10.184987769470215,
4.53065,
12.143115769470215
],
[
10.549917769470214,
6.0649,
0.0694968
],
[
8.289267769470214,
10.901977769470214,
7.1729677694702145
],
[
8.740417769470215,
11.773675769470215,
7.445187769470214
],
[
7.4773977694702145,
10.752727769470216,
7.7905077694702145
],
[
4.45843,
2.26362,
6.401147769470215
],
[
4.23829,
1.82739,
7.294547769470215
],
[
5.3171,
2.69659,
6.515337769470215
],
[
2.29919,
10.737877769470215,
3.32279
],
[
2.05461,
10.390707769470215,
4.26706
],
[
2.16461,
11.695484769470214,
3.12052
],
[
6.797137769470215,
7.619247769470215,
9.334577769470215
],
[
7.790067769470215,
7.907187769470215,
9.236357769470215
],
[
6.2170977694702145,
8.432547769470215,
9.269667769470214
],
[
3.99568,
1.94934,
9.203857769470215
],
[
3.40513,
2.7712,
9.263847769470214
],
[
4.90337,
2.06185,
9.648917769470215
],
[
4.22152,
6.206127769470215,
3.42737
],
[
3.48715,
5.54042,
3.62211
],
[
4.14059,
6.9456777694702145,
4.04737
],
[
0.740932,
0.224372,
11.555090769470215
],
[
0.843417,
1.1765,
11.205897769470216
],
[
1.33644,
0.216684,
12.357907769470215
],
[
0.75828,
2.88773,
10.481707769470216
],
[
0.705885,
3.27501,
11.437657769470215
],
[
1.33395,
3.41981,
9.826297769470216
],
[
2.21502,
8.605817769470214,
1.74302
],
[
2.34237,
9.593577769470215,
1.95593
],
[
1.98836,
8.105857769470216,
2.63428
],
[
9.288847769470214,
8.393507769470215,
8.994747769470216
],
[
9.999567769470215,
7.679697769470215,
9.181207769470214
],
[
9.286447769470215,
8.737447769470215,
8.058287769470216
],
[
2.55922,
9.619127769470214,
8.808147769470215
],
[
1.67965,
10.073987769470214,
8.565867769470215
],
[
3.09226,
10.321707769470216,
9.310127769470215
],
[
9.579097769470215,
0.886871,
10.677317769470214
],
[
9.804727769470215,
1.58919,
11.383687769470214
],
[
9.185777769470215,
0.0837413,
11.085387769470215
],
[
11.099327769470214,
5.92387,
6.791497769470215
],
[
10.779457769470215,
5.95241,
7.724697769470215
],
[
10.508087769470215,
5.33753,
6.191587769470215
],
[
4.14182,
11.703139769470216,
12.260170769470214
],
[
4.52438,
11.145277769470216,
0.595998
],
[
3.41992,
12.365340469470215,
0.135948
],
[
9.917167769470215,
2.87198,
0.330185
],
[
10.728797769470216,
2.57851,
0.881006
],
[
9.074887769470216,
3.01534,
0.870079
],
[
8.862647769470215,
12.177529769470215,
3.05885
],
[
9.615927769470215,
11.997683769470214,
2.41916
],
[
9.079337769470214,
11.721650769470214,
3.95212
],
[
11.645750769470215,
10.587667769470215,
11.217437769470214
],
[
12.278400769470215,
11.389077769470214,
11.446686769470215
],
[
11.037757769470215,
10.318427769470215,
11.974645769470214
],
[
4.65986,
10.006487769470215,
5.38375
],
[
5.48435,
9.976977769470215,
4.7658
],
[
3.8255,
9.697987769470215,
4.85151
],
[
10.349657769470214,
0.668568,
6.471207769470215
],
[
11.047327769470215,
0.272521,
5.83617
],
[
10.667247769470215,
1.08014,
7.3632377694702145
],
[
5.54508,
0.906085,
2.44065
],
[
5.07561,
0.838529,
3.36315
],
[
5.91237,
0.0122076,
2.17578
],
[
8.486527769470214,
2.23823,
5.14227
],
[
9.223977769470215,
1.64818,
5.5566
],
[
8.136367769470215,
1.73882,
4.30022
],
[
12.201247769470214,
2.66799,
1.77677
],
[
0.540343,
3.21983,
1.34817
],
[
0.0668186,
2.00463,
2.44971
],
[
5.89751,
9.925097769470215,
8.134057769470214
],
[
5.64499,
9.883067769470214,
7.123737769470215
],
[
5.23963,
10.540367769470215,
8.596827769470215
],
[
2.67132,
8.030697769470216,
4.81365
],
[
1.75093,
7.666097769470215,
4.62476
],
[
2.87059,
7.953827769470215,
5.80899
],
[
3.81256,
6.13066,
10.146457769470215
],
[
3.46332,
6.808777769470215,
10.836867769470215
],
[
4.68578,
5.8318,
10.431557769470215
],
[
4.23343,
3.29223,
1.33053
],
[
4.66562,
2.60466,
1.97504
],
[
4.97548,
3.96693,
1.21421
],
[
11.259427769470214,
5.20115,
3.12263
],
[
10.641057769470216,
4.78505,
3.84705
],
[
11.451787769470215,
4.45936,
2.44761
],
[
1.8457,
3.9695,
0.458615
],
[
2.79365,
3.61119,
0.713744
],
[
1.78798,
4.96952,
0.572288
],
[
7.066347769470215,
5.53798,
11.216637769470214
],
[
6.9295377694702145,
6.392707769470215,
10.590727769470215
],
[
8.025617769470216,
5.41508,
11.365647769470215
],
[
11.160747769470214,
1.76386,
8.761777769470214
],
[
12.004451769470215,
2.10898,
9.240727769470215
],
[
10.446957769470215,
1.6758,
9.443287769470215
],
[
2.40487,
4.32978,
8.930727769470215
],
[
2.95962,
5.05417,
9.424787769470214
],
[
2.22314,
4.6853,
7.994417769470215
],
[
7.328197769470215,
11.762860769470215,
11.640683769470215
],
[
7.113737769470215,
11.444596769470214,
0.142161
],
[
6.537557769470215,
12.013198769470215,
11.092757769470214
],
[
2.81658,
3.87954,
4.7549
],
[
3.28977,
3.24453,
5.41354
],
[
2.23386,
4.49064,
5.33116
],
[
6.7474577694702145,
10.787287769470215,
1.55009
],
[
7.459897769470214,
11.356677769470215,
2.04896
],
[
6.5267377694702144,
9.923747769470214,
2.03005
],
[
6.01583,
5.21043,
1.54591
],
[
5.24831,
5.71711,
1.94232
],
[
6.632257769470215,
5.89267,
1.06899
],
[
4.82958,
8.558647769470214,
0.264627
],
[
5.60823,
8.234047769470216,
0.787915
],
[
3.98898,
8.428067769470214,
0.803659
],
[
0.688172,
8.102597769470215,
10.395367769470216
],
[
0.0536237,
8.841107769470215,
10.725367769470214
],
[
1.47803,
8.536417769470216,
9.903917769470215
],
[
2.67159,
1.13561,
0.858135
],
[
3.37226,
1.88155,
0.767624
],
[
2.05989,
1.32901,
1.65126
],
[
6.849397769470215,
6.12032,
4.39413
],
[
5.96995,
6.04599,
3.92485
],
[
6.6926277694702145,
6.08615,
5.41323
],
[
1.61092,
1.47944,
3.74118
],
[
2.17075,
2.26547,
4.09197
],
[
1.12088,
1.06115,
4.52537
],
[
1.48959,
5.3573,
6.505277769470215
],
[
2.17957,
6.06777,
6.821937769470215
],
[
0.529382,
5.6163,
6.632137769470215
],
[
9.638657769470214,
7.2109277694702145,
2.46761
],
[
9.231757769470214,
7.570487769470215,
3.28453
],
[
10.357177769470216,
6.518467769470215,
2.7108
],
[
4.17996,
11.651065769470215,
9.572267769470216
],
[
4.0656,
11.343467769470214,
10.474047769470214
],
[
4.04919,
0.215738,
9.543557769470215
],
[
9.044707769470214,
9.538857769470216,
4.99714
],
[
8.610337769470215,
10.126587769470214,
5.73164
],
[
9.914787769470214,
9.197317769470216,
5.4042
],
[
11.813115769470215,
10.888127769470215,
8.523507769470214
],
[
11.571660769470215,
10.699847769470214,
9.482647769470216
],
[
11.947389769470215,
11.881371769470215,
8.453457769470216
],
[
0.16458,
7.462507769470215,
4.26517
],
[
12.130597769470215,
6.595677769470215,
4.01102
],
[
11.984523769470215,
7.969087769470215,
4.88299
],
[
4.30348,
0.23554,
4.73352
],
[
4.28286,
11.774855769470214,
5.27557
],
[
4.37293,
1.0145,
5.40941
],
[
11.171947769470215,
9.033597769470216,
6.485247769470215
],
[
11.074717769470215,
8.051747769470214,
6.695877769470215
],
[
11.291567769470214,
9.624027769470215,
7.310677769470215
],
[
1.75133,
6.616007769470214,
0.0531293
],
[
1.24498,
6.861797769470215,
11.671184769470216
],
[
1.92591,
7.399567769470215,
0.692671
],
[
5.67823,
3.16855,
11.251297769470215
],
[
5.00051,
2.96832,
12.027702769470215
],
[
6.231317769470214,
4.00976,
11.415537769470214
],
[
10.085027769470216,
9.442327769470214,
1.08891
],
[
9.382577769470215,
9.422637769470215,
0.308771
],
[
9.968257769470215,
8.500357769470215,
1.52507
],
[
8.308057769470214,
9.294887769470215,
11.606508769470215
],
[
7.832297769470215,
10.240837769470215,
11.579023769470215
],
[
8.631327769470214,
9.030587769470214,
10.673397769470215
],
[
6.826287769470214,
3.2586,
7.2346477694702145
],
[
7.349667769470215,
2.89204,
6.479777769470215
],
[
7.185537769470215,
2.93274,
8.117627769470214
],
[
7.460807769470215,
2.06893,
9.576537769470214
],
[
8.230967769470215,
1.48007,
9.934177769470214
],
[
6.755227769470215,
2.3237,
10.253637769470215
],
[
11.987873769470214,
11.434107769470215,
2.06019
],
[
0.456147,
11.029927769470214,
2.15933
],
[
11.375967769470215,
10.782537769470215,
1.53104
],
[
11.091677769470214,
6.445757769470215,
9.357327769470215
],
[
11.830589769470215,
7.1124377694702146,
9.533737769470214
],
[
10.927307769470215,
5.86998,
10.168187769470215
],
[
3.2693,
7.112657769470215,
7.420607769470215
],
[
4.12683,
6.618697769470215,
7.159497769470215
],
[
3.28063,
7.305317769470215,
8.432757769470214
],
[
9.209867769470215,
4.8778,
5.08516
],
[
8.480147769470214,
5.42953,
4.62977
],
[
8.932767769470214,
3.85263,
5.13212
],
[
12.116731769470215,
11.521093769470214,
4.9263
],
[
12.080199769470214,
11.292797769470216,
3.93093
],
[
11.720128769470215,
10.844347769470215,
5.59636
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 251552147891583259493360219550439530663721512891432401457672781939961148935531247670796574352281271441201080463146053887738290935663864223264297321582518 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.6800280305908106, -0.7587209655289647, 0.282324943236319], [-0.5933213995174437, 0.4388582737943464, -0.2089063906624829], [0.2953172781880027, 0.042515086390072725, 0.12705611148404286], [0.7810361605028854, 4.7645066112993115, 2.60101680274339], [-1.430279976340516, -2.0541123964247117, -2.8667176629148], [0.4575352160315552, -2.4065328969164614, 0.10383720748708182], [-0.07356555706462821, -0.33818838430356296, 0.19691273223674055], [0.5167012712636142, 0.5952857958103287, 0.3352938268521265], [-0.5048455108557829, -0.1169301472820214, -0.026675157368524213], [0.9129282427282647, 1.398073417251649, -0.2318347548103859], [0.12324310119633035, -0.5609630658805612, 0.06733239319841877], [-0.9802424229809216, -0.5210767146621151, 0.1382362583324227], [1.808003462194261, -4.3433105584783, 2.631718625599076], [-1.4414072189178735, 3.3700801196156895, -2.0309516003975627], [-0.5090474976279806, 0.7568866617058071, -0.5918470181938655], [-0.7503820382194331, 0.49606426914917795, 1.132936291115725], [0.2620864577208146, -0.17441063774797794, -0.4304009623373627], [0.584587858383072, -0.38421163096062017, -0.871914423438847], [-4.2275065783425525, -2.3034042597478286, -0.19310666021408018], [-0.4525266559470471, 0.07371386248011753, 0.17480438428968645], [4.334043638218046, 2.4633182599525076, 0.35023234515093327], [0.016960935833190232, -3.6745311901032585, 1.0172147028774718], [0.18753436609408633, 1.3481135724606383, -1.4616105794665515], [-0.31659433525349817, 2.864120149935908, 0.5087916491041833], [2.2784004870662065, -1.4016292780908668, 0.28159729268897665], [-1.2632325723791138, -0.4835493735613941, 0.025052167080360722], [-1.1248445394986757, 1.3847129206106368, -0.3859206123712735], [0.2961307897653652, -1.2014820134151356, -0.3595569397394335], [-0.17562093135800927, 0.6663076114502188, 0.09801383490051395], [-0.16557475720408732, 0.6124319833204108, 0.17754673355154177], [0.9716172922379893, -2.9896984109638467, -2.912774733613986], [-0.3640312534149273, -0.8303585521922315, 0.02459883818751702], [-0.5924194250606665, 3.6907320389999883, 2.7449511112498763], [-0.22850829035945416, 0.9195803043469964, -0.7412799017541669], [-0.5997869952628996, -0.10666151500486545, -0.8217984676841632], [0.9052918147552613, -0.5526891848058934, 1.3844830905807848], [-0.9833733150856963, -0.6825214695939207, 1.149939376909107], [0.7053136702901757, -0.017538372942153952, -1.4306312260087806], [0.29879595082851557, 0.5160551453306343, 0.2927665984982125], [-0.529849283537405, -1.5660748326577196, 2.242564348071943], [0.10544428312978198, 0.0890621720585659, 0.176550658874995], [0.6276094381219505, 1.1841190051221742, -2.354409180712317], [-0.2687727770232414, -0.3236175940525192, 2.112714717621285], [-0.038142288205122866, -0.06285244218257004, -0.3579520323045621], [0.19207502692914125, 0.5838463313056254, -1.6436706544345054], [-1.5571244707404688, 0.6432422165675362, 0.45754822527852795], [0.19063880606334982, -0.6537666973684895, -0.39001158690263704], [0.9540764909030672, -0.02117580175989093, -0.0897906898890398], [1.164188838759924, 2.646566512810639, -0.8973171463609666], [-0.051333621271333, -0.01822010084768253, 0.12645161514137582], [-1.3843183067857967, -2.570605519736762, 1.3440807058990865], [1.0327737622568787, -0.013889149073828343, -4.002472624207954], [-0.7843925462218545, -0.07773848985192007, 3.0939371705408205], [-0.0529060055887725, 0.3236661619078841, 0.3693099721949028], [0.2013601601351574, -0.8302588146321072, 1.094099352486414], [-0.47859718688043457, 0.7374725288068091, -1.191811806498726], [0.6882368654306148, -0.265078150882981, 0.05225164046604326], [1.0515244235602665, 0.0628580795229249, -1.4158440486164232], [-0.2178064501581057, 0.124940807926274, 0.31552107237824645], [-0.7908147778107345, -0.19856707481010835, 1.0235805610628033], [-0.38235564505917474, -0.6234508155063285, 1.4546896600770496], [0.740893960760642, 0.052853968600881505, -0.8067814602619542], [-0.48703585175009056, 0.42922015635380295, -0.7232837767751985], [1.3747304917668812, 0.6295868436618081, -0.5734085788178237], [-1.214205056954483, -1.114814410082687, -0.3374412198857615], [-0.36920546457755504, -0.01269394619028539, 0.8093399454999279], [-0.3376901301445067, -0.20063944785286716, -1.7005904463559365], [-0.745685700062271, -0.2001242816727463, 0.6893816791642167], [1.4111260283809732, 0.21854971180181537, 1.1063237082251398], [-1.0436494927260964, 0.06224187485798239, -0.30117751030766], [0.4088520120101368, 0.27702714422745023, 0.820033546511527], [0.5677972569569116, -0.2680832869336858, -0.7606289884183011], [-0.8541134371644699, 1.4165812392782122, 1.4363986588333653], [0.40315873189329643, -0.20236057122736176, -1.0950230090214792], [0.33296213615304426, -1.237196732770987, -0.4683632459285394], [0.05493414719182395, -2.0078298321113315, -1.578264497071185], [-0.5233056323101127, 0.6977336157207209, 0.18357261674931874], [0.507464705912963, 1.371313396228706, 1.5550820189657473], [0.6690265440675233, 3.0220003711971803, -2.5463562833795597], [-1.51263284609367, -1.5016096774920946, 1.0477127141972513], [1.008598244965855, -1.3496226451094773, 1.4961327845165677], [-0.3816180207558199, 0.08917882163975487, -2.608861378667957], [0.4595646585593039, -0.22103577889830758, 2.0153665225242103], [-0.4626955506640787, 0.4014089881754618, 0.6412691474433361], [1.388398873919582, 0.6862204321498387, 0.3436366569357499], [-1.483379386067617, -0.381479689096343, -0.3769099742763823], [0.21450123414389613, -0.014305791890208893, 0.3291976937206967], [-4.126667568641123, 2.6730836945567575, -0.028056912853656378], [0.13603769559402823, -0.766647933351026, -0.7766910720139876], [4.254075797076562, -1.5906232816952957, 1.1020783572963662], [1.2723477180913527, -2.5451290777484634, 1.1573156199426553], [-1.3408283941558994, 0.41424434488034095, -0.8394129880852642], [0.3669891225349645, 1.667369166003195, -0.3355015411621247], [-1.28058690784076, -1.6354488103477285, 1.049547018020409], [0.9496056463600994, 1.1849776154223755, -0.8973952018428033], [0.37641302104202334, 0.36246624100410574, 0.08788266699970339], [1.0431508049254743, -2.364304881242921, 0.6008494170990073], [-1.7519205984947432, 1.0761032275074456, -0.3143476383013046], [0.1441983962200332, 1.4647154530773805, -0.23629389103107823], [-3.7748671755884082, 4.227042581867191, -3.3077744994475404], [0.2807954894338896, -3.479769753674245, 2.427469111711271], [3.6114580243637175, -0.6293266587223532, 0.705391725772012], [3.3021328226770255, 0.7587860117638284, -1.2961633128827972], [-0.6383724217840707, -0.17546308582807324, -0.6192878564750491], [-2.1816637265768506, -0.6525785194783118, 1.7339114642688023], [0.8174143514543472, 0.8685276828102749, 0.2127081262694857], [-0.5389731020809592, -0.913058335197992, -0.07780136787895503], [-0.47826328287480074, -0.45966439611942833, -0.2095598885020806], [2.612373875350599, -0.2336825015220819, -0.020211036004391923], [-0.8193830841628896, -0.09953765136258852, 0.4339277691916748], [-1.9590278103008953, 0.42764907296106075, -0.660214947451315], [0.36339466759639416, -0.9415529224839684, 1.1603988114751966], [0.1462655655640029, 0.43705432488079193, -0.9566176304784106], [-0.30385351240995434, 0.28408335978546884, -0.2593107180583959], [1.1551127207886032, 2.5058021241498456, 0.22613150093753306], [-1.032105954245611, -1.3736247057741977, -0.4675002992126803], [0.16385450111272426, -0.6025015914645463, 0.759080888028544], [2.2088313706716067, 0.3841123270420615, -1.624551397800223], [-1.3964906255366314, 0.5911228367790492, 1.0756695859416874], [-0.7927141278687557, -1.1186131101987293, 0.5637687268110173], [-1.7517818331937007, 0.7392547956420756, -1.2337839736484693], [2.2206307576758895, -0.7764829240624235, 0.8860468020669092], [-0.9491286406377653, 0.046566165897386526, 0.2199638169477531], [-0.3228964481286632, 1.2381377349686824, -0.2076345199501139], [0.5268311382397274, -0.5729098910172017, -0.11362666583407485], [-0.3119261837981104, -0.44904017775835064, 0.17088513181836315], [-0.20329593608470234, 0.41851831615245444, 0.3250277964243651], [-0.5035922867307415, -0.5403434094287553, 0.20853085706653623], [0.24582142987235328, -0.06337714847713755, 0.012084332877142405], [1.3291157354647682, 0.27883239406570187, 2.0859503601826845], [-1.5095279724828408, -0.33924950521497343, -0.9948301252530297], [0.18570266412032338, 0.008386584517608448, -0.8776038007815955], [0.1516496592444576, 0.5651823983153893, 0.3814532369608317], [-0.24816309432744793, -0.2678842454550027, -0.6052725610697417], [-0.13244801071268125, -0.3098885020806122, -0.16537788393323308], [2.695849876759067, 0.048431691913278625, 0.06408528515402082], [-1.3828439254622185, -0.49730448402724653, -0.34052050864421096], [-1.58456964543731, 0.7049754298688842, 0.341006620839426], [1.4764931580033753, -1.306960987870178, -2.5533899495761587], [-1.4308914109482354, 1.2253453087788133, 2.6840244712608388], [-0.2620855904376831, 0.01757961225505756, -0.21672668265936762], [0.7145025350685934, 1.242361403819168, -5.27355844534295], [-0.4199606080001665, -1.5835202328481752, 5.592284996175282], [-0.1180159857626801, 0.4929637319540062, -0.33826947527635975], [-0.5769124026691506, 0.7258986354167208, 0.8462992161495058], [0.1330056737662464, -0.5659369346398087, -0.8741823688277627], [0.18531368763583822, -0.05856589530504949, -0.2257156386759709], [0.1816732666912975, -0.49947702827169554, -1.0026660283462818], [-0.28533138021172116, -0.5725759870115679, 1.379721706188759], [0.13295623862774994, 1.0055931089151502, -0.46423931463817814], [-0.9078980005654685, -0.5453129417723451, 0.03222481539878546], [0.5711146149349624, -0.11848735414465936, -0.39774211509540985], [0.25847248891178515, 0.5494368730627063, 0.23647948962122275], [0.13180622119535898, -2.046090027458184, 2.8279110791950917], [0.16161951248280612, 2.421107589941597, -2.0985649933305925], [-0.12097298759958577, -0.3812793466929627, -0.895630280670167], [0.08410911809447488, 0.68300714814757, -0.7057299661933035], [0.14444904104504147, -0.9209506116947926, 0.5927533290663003], [0.2085538400695214, -0.0361509627710043, 0.24974935517499172], [1.1007037135329125, -1.0022453960274964, 1.815535816191482], [-0.8949017628396931, 1.0497941937128912, -1.4567494575144013], [-0.2218336793793028, 0.12024273520284885, -0.3874444288333481], [-2.201927796944735, -1.2463682518867745, 2.135663029281213], [2.0554046482906716, 0.8089236495968001, -2.187201329371584], [0.06584153349534182, 0.40093328337782497, -0.0029220720087838434], [-1.9661005042384128, -2.2707250313522853, -1.5434907799130289], [1.5350998156156062, 0.6941170450622969, 1.585961634863394], [0.8067294232740632, 2.0761327151339173, -0.03629887790908445], [-1.217864991769483, 2.717943914534451, -0.7317527965544576], [1.4500019947512026, -2.8201922593245947, 0.02070326254568414], [-0.03722799832787812, 0.01714094044713649, 0.1690213403687341], [-1.9345053797572649, 1.6043523736672025, 0.7370085323314478], [1.7188597655213325, -1.044659877574313, -2.1492923836929956], [0.49523167734292195, -0.6777297302922918, 1.351556686492759], [1.2084896611177893, -0.8511603381016559, -1.3566953390469947], [-0.8787963150874307, 0.7733693776202791, 0.11230709454947242], [-0.29369112231640915, 0.30263844874269963, 1.1320169709963175], [-2.111045197593116, -1.189929802103335, -0.9952117298308971], [1.195532451132932, -0.3541086671072465, 0.10819660614764975], [0.7999255871073159, 1.1221689710379472, 1.0686966295642943], [-0.5363539070237792, 0.39621699770863794, -0.5891801225644522], [0.9597571954145007, 0.34471122073569893, 0.3140072296721843], [-0.3886824755035879, -0.6332120871515473, 0.8931932150706056], [0.6068510163691019, -0.5601001191647023, 0.7497012209611925], [-0.1430050146310664, 0.34553383878594235, 0.13436817556585887], [-0.060298727001819555, 0.038403904161744835, -1.1623848898463693], [-0.45763061717602205, -3.57055261546574, -0.11944743657124816], [-0.26256910078350354, -0.14286451476376075, 0.1738603466010307], [0.7843752005592242, 3.4322166195731927, -0.1520789643945583], [-0.11023472150671362, 0.183480684737378, 1.0986569253425333], [-0.44402728125818497, -0.3471443835611686, 0.38445837301153657], [0.4349901910277826, 0.2658214125266906, -1.4326866870304746]] | null | [] | null | null | null | -26.782187 | null | 6.561927 | 1.823487 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:21 | 5652114395339699698171687516526139568995907773759419819129425625332183305264848614705096803417162777150517090628798573496492454708865253261816828399600040 | PO_5652114395339699698171687 | null | null | null | [
"water_1k_test_23",
"water_90k_test_23",
"water_10k_test_23"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 10133002704084050471225324611902432291947323004881960752879095183858361032606473813356237501408862175896695149875124528559381840293728052126940836822125010 | CO_1013300270408405047122532 | 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
]
]
| [
[
3.05122653,
3.6689054100000003,
3.10884225
],
[
2.76647893,
3.3702733300000003,
4.5692444000000005
],
[
4.195829460000001,
3.0692028000000002,
2.5192564
],
[
2.21372824,
3.4405679,
2.41383489
],
[
3.0575949700000002,
4.87062144,
2.99930557
],
[
1.7655654,
3.75515027,
4.90387278
],
[
2.8702336600000002,
2.19091185,
4.6432618
],
[
3.5791626,
3.8275777900000003,
5.20517198
],
[
4.90855142,
3.63767173,
2.6747726000000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9774539770613692551242910488075492823632840816205391579170305246812603353653303829108452391763697693975534520586793046456914035860969195151675683671876313 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.1498015237080517, 3.220856255973413, -1.099271896210493], [0.9006723602785193, -2.005585214904087, 0.24883216561898863], [-1.9344557392678046, -1.5196687970609508, -0.0618380441323526], [0.040981097888946126, -0.4126569579090151, 0.5319120787649195], [0.38374017108243874, -2.0132151586564397, 0.11811212928199363], [0.6905689091529593, -0.446356709475762, -0.2786029461499567], [-0.49881932272342516, 2.074924703736082, 0.3778952141712329], [-0.6939968838820634, -0.41454994395399586, -0.3119547002821272], [2.26326331531119, 1.5149488318563502, 0.4753164959853464]] | null | [] | null | null | null | -4,214.943892 | null | 3.592264 | 1.962166 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 10542442818388491739718564012846208145721838092187194941476906545634657721080598015184461026031754127341129557079114703095459344310539639757337087807250198 | PO_1054244281838849173971856 | null | null | null | [
"ethanol_10k_train_2361"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 10245221416943478365004920320987298844239789731378951295047043176557878246748649898121715338886546313641325530782405492392826612045572391615386153024182639 | CO_1024522141694347836500492 | 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
]
]
| [
[
5.4407774799999995,
3.94763562,
3.82369557
],
[
5.05120871,
2.58740941,
3.8253374399999998
],
[
3.7342394899999998,
2.2340589699999995,
3.59038941
],
[
2.67043039,
3.11853568,
3.88739249
],
[
3.20060418,
4.36592629,
3.8631564899999997
],
[
4.38997115,
4.9840089899999995,
3.7109473299999998
],
[
1.5061912299999998,
2.68069895,
4.00625925
],
[
4.51731359,
6.2067306,
3.49160535
],
[
5.77504431,
1.75204315,
3.6743039
],
[
3.56637398,
1.1873690299999997,
3.68163883
],
[
2.4434084599999997,
5.120791929999999,
4.0674921699999995
],
[
6.54080701,
4.19096983,
3.7550349
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9591865798691644401992046792449305997251864420914275400632274462761105646674524484334798152528065316834955993673067582945807092172086359725454025906410997 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.9827588753199347, -1.4315541627585953, -0.19698872337982104], [0.8310037942084686, 1.969466597999121, -1.516533298625723], [0.5416373419986585, -2.433240480646162, 1.1936624596269443], [-0.30172300130881263, -3.098623353979594, -0.7948992824365201], [-6.121778966064436, 3.7838283206153287, 1.3791058316856446], [3.6176006009195887, 0.19055760032880908, -0.572810981907802], [1.660390297077546, 1.6808998167721676, 0.08751100954185378], [-0.3858725243518137, -1.5453523034731445, 0.5345986470566428], [-0.399553858013556, 0.6935794443074115, 0.4409316959487499], [-0.3305165049262279, 1.7600855911877296, -0.18569703380971575], [1.19110863497364, -1.456240567631382, -0.6352316191673009], [-1.2850546898369906, -0.11340650273068888, 0.2663512954646473]] | null | [] | null | null | null | -11,279.138883 | null | 7.327719 | 2.616875 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:50 | 13264346378174424353374984872582337361789713011502345251426371089796359054695224891099472275161684567912918307274484271940865619759708531079666285283361453 | PO_1326434637817442435337498 | null | null | null | [
"uracil_10k_test_7675"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 1024818777527523930601465153575103693241650361537286206237726071272232458278230529576943191059816241013493510258641837432891704742910344631397692166857930 | CO_1024818777527523930601465 | 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
]
]
| [
[
7.90589786,
5.22157419,
5.68363702
],
[
6.27744849,
7.46228988,
5.21633463
],
[
8.480056990000001,
6.40370053,
5.1309799
],
[
7.640268300000001,
7.58577513,
5.029867100000001
],
[
1.9344294300000002,
6.2166483,
5.710184760000001
],
[
6.54238272,
5.05602465,
5.87365168
],
[
5.62937402,
6.19487926,
5.603875540000001
],
[
4.9056946,
3.34345286,
6.271721660000001
],
[
3.6677999000000003,
6.61146481,
3.79471134
],
[
7.0006604900000005,
3.06563971,
6.94030856
],
[
6.03746146,
3.7785376900000003,
6.33434748
],
[
3.3677061800000003,
6.40779281,
4.91567295
],
[
4.29956303,
6.12350636,
5.91739762
],
[
6.63807492,
2.3088522700000005,
7.387026110000001
],
[
8.54513781,
4.34332194,
5.798716880000001
],
[
5.493198710000001,
8.29348533,
5.20064288
],
[
9.53527933,
6.562355050000001,
5.18194934
],
[
8.03029196,
8.49073736,
4.7215310200000005
],
[
1.6625768500000002,
7.1142959900000005,
6.32883653
],
[
1.1072846900000002,
6.066397680000001,
5.01789578
],
[
2.0976285600000004,
5.41086016,
6.4849292400000005
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 520069072948780719120228958819059402218498688817062382660855514546477119469322134905219870774198856738320616708041961944958698163468200596141111221086487 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.357507232840302, 0.91025283587814, -1.5276786824589583], [-3.3433145636213095, -1.1305136759305425, 1.0037759488685691], [-2.338690829840357, 0.9173848278070491, 1.7666323650073585], [-0.1478287764548467, -3.612462931800815, 0.12321544938288007], [1.6522354914830446, 0.5805147163925951, 0.13727132663572666], [-1.9797626577838001, 2.462456596453877, -0.8750488245780802], [3.70846026665024, 0.1773366436299078, 0.03922472016987201], [-0.8776122473737374, 0.1612294419513938, -0.30702330296061675], [-0.16491890880413618, 0.5419588737712049, -1.8752412536973708], [2.0457631172793196, 0.5825889986646802, 0.12159704880848193], [-0.8440261978320476, -0.7678278726508043, 0.547868353774423], [-2.3268036771675025, -1.072786048802756, 3.3526683957989833], [0.49654107424040594, 0.14290121592325059, 0.08753589593719066], [-0.8446045785202067, -1.044495473243505, 0.28920709902988667], [-0.00910117162613956, 0.16139981224495364, 0.26603040493472574], [1.475337304836791, -0.6215222225163708, -0.2802643456417475], [0.8551312768997271, -0.18887241531087626, -0.4941072761142048], [0.9958979871881429, 2.0317031905112906, -0.5279137188740696], [0.5363246916381805, -0.268464623843652, -0.6106609812689412], [0.0290938565688084, -0.3724452018466539, -0.16936100696197898], [-0.27562869060085854, 0.4096633127176315, -1.067727615792117]] | null | [] | null | null | null | -17,637.955981 | null | 4.219629 | 1.974662 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 1641313891667650737996172552117939331006547619219022552039470284056620104136212529450711256463548732906740277830422533060187819473740232525465881750046270 | PO_1641313891667650737996172 | null | null | null | [
"aspirin_10k_train_569"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 6320792939782334584633548420765545707204736543086056751251717704365709118958242221255728952957493736546864152667377847337937566696083685014638345830139570 | CO_6320792939782334584633548 | 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
]
]
| [
[
17.696834564208984,
15.480121612548828,
14.56903076171875
],
[
17.67464828491211,
15.26680850982666,
15.637726783752441
],
[
17.24422264099121,
14.273966789245605,
15.768556594848633
],
[
18.653902053833008,
15.227774620056152,
16.11486053466797
],
[
16.87969207763672,
16.406494140625,
16.2587890625
],
[
17.27882194519043,
16.69742774963379,
17.384206771850586
],
[
15.958024978637695,
17.066896438598633,
15.553988456726074
],
[
15.827422142028809,
16.796001434326172,
14.589767456054688
],
[
15.191451072692871,
18.183448791503906,
16.06917381286621
],
[
15.509761810302734,
18.38314437866211,
17.092390060424805
],
[
15.57124137878418,
19.417173385620117,
15.255255699157715
],
[
15.020646095275879,
20.25567054748535,
15.68174934387207
],
[
16.608295440673828,
19.73163414001465,
15.372539520263672
],
[
15.239762306213379,
19.228609085083008,
14.234146118164062
],
[
13.685164451599121,
18.0172119140625,
16.211259841918945
],
[
12.972887992858887,
18.95874786376953,
16.552959442138672
],
[
13.20500373840332,
16.80497932434082,
15.924324989318848
],
[
13.853510856628418,
16.039770126342773,
15.805755615234375
],
[
11.851958274841309,
16.311565399169922,
16.08403205871582
],
[
11.137198448181152,
17.108489990234375,
15.878747940063477
],
[
11.779167175292969,
16.080455780029297,
17.146770477294922
],
[
11.629532814025879,
15.439809799194336,
15.468669891357422
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4543805306198207898191682354801937920637761422256932922806002691696217878935756847966082293001503841889745692242982604839562929197662167143046972889421254 | 1 | GROMACS | AMBER-03 | null | [[2.063281774520874, -0.846073567867279, -0.14220871031284332], [-2.5768632888793945, 0.582400381565094, -3.054107189178467], [-1.8437100648880005, 1.3332563638687134, 0.4040461778640747], [0.8797028660774231, 0.48988276720046997, -1.5478813648223877], [6.228725433349609, -4.017963409423828, 1.6221908330917358], [-3.6949403285980225, 3.8377585411071777, 1.705284595489502], [1.0160257816314697, -3.0272295475006104, 1.5351793766021729], [-1.3118441104888916, -0.3270156681537628, -1.1609058380126953], [3.427856683731079, 4.717143535614014, 3.8874385356903076], [0.5185874104499817, -0.16389264166355133, 0.030169114470481873], [-3.4547154903411865, 1.1726222038269043, 1.8955872058868408], [-0.49939045310020447, 0.3294822573661804, -1.3599454164505005], [0.5916785001754761, -2.271230697631836, -1.1733651161193848], [1.4269670248031616, 1.5540603399276733, -0.9990656971931458], [-1.087756633758545, -3.585663080215454, -2.71992826461792], [-0.6029617786407471, 1.0887062549591064, 1.0129685401916504], [-0.9657047390937805, -4.348177433013916, 0.4251951277256012], [2.0677685737609863, 1.751165747642517, -1.4160549640655518], [-1.064713954925537, 4.122538089752197, 2.9625868797302246], [0.030379455536603928, -0.13873596489429474, -0.6342741847038269], [-1.5763310194015503, -1.2458016872406006, -0.465938001871109], [0.8227306604385376, -0.17002637684345245, -0.1834186315536499]] | null | [] | null | null | null | null | null | 7.587658 | 3.162314 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 4123793012338692558422247864147796336434986588789148261574589683254970805587727121362168755045217741094412359339979579157801687654265020791909685563870529 | PO_4123793012338692558422247 | null | null | null | [
"ala_40k_test_7022"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 9213917662056512033891455017851583452414435720607559994968371161105304104092066742244802675802785843815031635242202086158386747832676038092615293587542086 | CO_9213917662056512033891455 | 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
]
]
| [
[
3.5267507599999997,
3.4000355499999997,
4.748012429999999
],
[
3.2947227399999996,
4.53959728,
3.80380057
],
[
4.031803979999999,
4.322166709999999,
2.48600853
],
[
4.44308284,
3.34626587,
1.9043836799999998
],
[
2.79020206,
2.5490749599999996,
5.15629017
],
[
4.445773839999999,
3.56104413,
5.42107468
],
[
2.2229820399999998,
4.73000593,
3.6422216599999997
],
[
3.76465914,
5.49878205,
4.2117850699999995
],
[
4.23368166,
5.33320642,
1.9344485499999997
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10158102748908832762381111625702649707101344673145918944474930296201259878921537305128790606980684730369420020777928926184124456743823688431208961198410049 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.5630908510649237, 1.539450190438971, 2.766340152553314], [0.6672599941325519, 0.13294252067264725, -0.2530161408629445], [0.3300725520029826, 2.377404846881175, -1.9081830986810555], [-0.29016446561282055, -0.8703365023615377, 0.8699593081953434], [-1.4915968406688975, -1.2070855735014627, -0.7017749429841783], [0.1274361781444034, -0.11698860121937465, -1.0629378301544996], [0.006378243408504998, -0.08838273480782036, -0.26150139995422766], [-0.5427050209049693, -1.076324734143736, -0.18522396845273809], [-0.3697714915666809, -0.6906794119588658, 0.7363379203409764]] | null | [] | null | null | null | -7,263.635488 | null | 3.530694 | 1.586454 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 6612016333923072179237267698686867114078423563398812016300054626558085693002147411430299342509105188137308168844350677304945832274652005117187873065586154 | PO_6612016333923072179237267 | null | null | null | [
"malonaldehyde_10k_test_2666"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 757640834270861148301085464800332969142145121131902176009920165487062860913369051033239317415056190517613148147455420431858608669989975776512109034539049 | CO_7576408342708611483010854 | 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
]
]
| [
[
3.29968,
10.989257769470214,
5.75243
],
[
3.11782,
11.973447769470216,
5.80526
],
[
3.90802,
10.523367769470214,
6.466867769470215
],
[
8.724927769470215,
11.951760769470216,
11.440617769470215
],
[
8.158997769470215,
11.665141769470214,
10.682427769470214
],
[
9.722717769470215,
11.707248769470215,
11.354077769470216
],
[
4.14949,
8.693947769470215,
10.525957769470216
],
[
5.17672,
8.730297769470216,
10.622987769470214
],
[
3.91601,
7.698697769470215,
10.535877769470215
],
[
8.677737769470214,
6.1774977694702145,
9.591557769470215
],
[
9.566697769470215,
6.666597769470215,
9.399827769470214
],
[
8.446637769470215,
5.51996,
8.804267769470215
],
[
7.5643677694702145,
11.325407769470214,
1.60062
],
[
7.778257769470215,
11.063497769470215,
0.636859
],
[
6.566957769470215,
11.607713769470214,
1.65864
],
[
8.489517769470215,
11.008247769470215,
4.23971
],
[
7.962467769470215,
10.821677769470215,
3.37886
],
[
8.236717769470214,
11.967495769470215,
4.52352
],
[
5.69047,
1.27409,
6.816347769470215
],
[
5.16295,
0.59745,
7.319467769470215
],
[
5.09963,
2.07053,
6.594817769470215
],
[
10.466797769470215,
4.67428,
6.065337769470215
],
[
11.379837769470214,
4.66619,
6.5412577694702145
],
[
9.940257769470215,
3.80416,
6.269647769470215
],
[
2.74561,
0.7415,
0.442421
],
[
3.02897,
0.736255,
1.42535
],
[
2.37037,
12.320273769470214,
0.0937714
],
[
2.39035,
3.24853,
3.24353
],
[
1.92711,
2.53966,
2.71657
],
[
3.3892,
3.29135,
2.95157
],
[
2.04006,
5.08478,
5.34716
],
[
2.15374,
4.38707,
4.59732
],
[
3.02157,
5.41297,
5.46375
],
[
10.830617769470216,
9.417777769470215,
2.17638
],
[
10.400587769470215,
9.308817769470215,
1.26614
],
[
10.082487769470214,
9.660927769470215,
2.79843
],
[
4.70286,
5.55637,
5.95338
],
[
5.04889,
6.008687769470215,
6.7591877694702145
],
[
5.21219,
5.83177,
5.10847
],
[
7.627937769470215,
3.17388,
0.762472
],
[
6.722497769470215,
2.9578,
0.33002
],
[
7.579887769470215,
3.28877,
1.78291
],
[
1.90422,
10.849297769470216,
12.023513769470215
],
[
1.6703,
10.139277769470215,
11.306447769470214
],
[
1.14312,
11.085847769470215,
0.207145
],
[
11.133207769470214,
10.400177769470215,
5.05463
],
[
11.149057769470215,
9.443617769470215,
5.3421
],
[
10.218757769470216,
10.525627769470216,
4.55148
],
[
9.001127769470216,
1.09322,
1.87617
],
[
8.437037769470216,
1.69272,
1.27867
],
[
8.567527769470214,
0.147315,
1.97916
],
[
7.008007769470215,
8.455087769470214,
6.245727769470215
],
[
6.787307769470215,
7.566207769470215,
6.684867769470215
],
[
8.013567769470214,
8.708917769470215,
6.19864
],
[
10.899337769470215,
7.603797769470215,
9.272047769470214
],
[
11.566871769470215,
7.108757769470214,
9.890337769470214
],
[
11.124467769470215,
8.567367769470215,
9.153127769470215
],
[
9.151287769470215,
5.58324,
3.93916
],
[
9.605677769470216,
5.19355,
4.77074
],
[
9.788107769470216,
6.23296,
3.46788
],
[
12.092645769470215,
1.95668,
8.283597769470216
],
[
11.731732769470215,
1.36254,
7.558647769470215
],
[
12.347444369470216,
2.87395,
7.984737769470215
],
[
4.46389,
6.705807769470215,
1.55445
],
[
5.1768,
6.924747769470215,
2.2039
],
[
3.78496,
7.465067769470215,
1.38147
],
[
11.338417769470215,
12.411780869470215,
11.019977769470215
],
[
11.880940769470214,
12.078572769470215,
11.797701769470216
],
[
11.512685769470215,
0.969145,
10.796777769470214
],
[
9.232037769470214,
11.782613769470215,
7.3983577694702145
],
[
8.934007769470215,
11.625876769470215,
6.415967769470215
],
[
10.059837769470215,
11.300007769470215,
7.621277769470215
],
[
4.73076,
9.510037769470214,
7.708307769470215
],
[
5.58199,
9.229367769470215,
7.232357769470215
],
[
4.36581,
8.787327769470215,
8.355357769470215
],
[
10.907057769470216,
7.635207769470215,
5.48058
],
[
11.050837769470215,
7.6606277694702145,
4.44542
],
[
10.843377769470216,
6.703747769470215,
5.86472
],
[
0.615865,
2.51481,
0.664786
],
[
1.38877,
1.8365,
0.61939
],
[
0.175102,
2.77353,
12.227376769470215
],
[
3.28135,
6.0992,
10.764737769470216
],
[
3.27507,
5.25812,
10.191607769470215
],
[
3.73902,
5.95479,
11.679235769470214
],
[
5.04691,
11.423857769470215,
1.7935
],
[
4.79246,
10.451387769470214,
1.63797
],
[
4.40037,
11.852848769470215,
2.40877
],
[
9.019657769470214,
2.38406,
7.025277769470215
],
[
8.583207769470215,
1.72739,
6.410587769470215
],
[
9.491517769470214,
1.91584,
7.812057769470215
],
[
9.683407769470215,
4.54788,
11.595099769470215
],
[
9.028377769470215,
3.91353,
11.905087769470216
],
[
9.165617769470215,
5.08417,
10.891717769470215
],
[
5.81833,
2.27629,
10.031737769470215
],
[
5.62828,
2.11932,
11.012837769470215
],
[
5.65631,
1.39424,
9.523927769470214
],
[
0.254101,
4.58212,
7.249097769470215
],
[
0.926931,
4.68534,
6.516677769470215
],
[
0.401275,
5.22514,
8.031157769470216
],
[
3.29083,
3.4623,
9.614527769470214
],
[
4.28965,
3.35152,
9.874177769470215
],
[
2.82013,
2.53318,
9.656617769470214
],
[
3.24068,
9.190457769470214,
1.66527
],
[
2.79616,
9.582977769470215,
0.832524
],
[
2.68759,
9.442117769470215,
2.52032
],
[
1.69132,
9.834117769470215,
8.015887769470215
],
[
1.49464,
9.006637769470215,
7.453697769470215
],
[
2.2458,
10.518457769470215,
7.497067769470215
],
[
10.375287769470216,
9.115337769470216,
11.930259769470215
],
[
10.626217769470214,
8.149877769470216,
11.931074769470214
],
[
10.553317769470215,
9.544337769470214,
11.053577769470214
],
[
11.535251769470214,
10.686067769470215,
8.915157769470214
],
[
0.0686626,
10.408517769470215,
8.687547769470214
],
[
11.461625769470215,
11.415447769470214,
9.628937769470214
],
[
11.593750769470216,
2.61413,
10.897897769470214
],
[
11.122987769470214,
3.48137,
10.992427769470215
],
[
11.843284769470214,
2.36983,
9.887577769470216
],
[
4.63316,
12.244038769470215,
8.799637769470214
],
[
4.63342,
11.260417769470214,
9.057987769470214
],
[
3.77154,
0.218883,
9.069887769470215
],
[
4.8936,
2.22783,
0.0391511
],
[
4.1882,
1.50189,
0.150703
],
[
4.83118,
2.90216,
0.802155
],
[
1.37159,
8.710637769470214,
10.605037769470215
],
[
2.37994,
8.657687769470215,
10.839147769470214
],
[
1.26093,
8.984047769470216,
9.606147769470216
],
[
0.496629,
5.56928,
10.199897769470216
],
[
12.223689769470214,
5.91655,
10.796657769470215
],
[
1.45087,
5.66622,
10.562627769470215
],
[
5.7901,
8.906427769470215,
3.75057
],
[
5.66212,
9.766537769470215,
3.26654
],
[
6.107117769470215,
9.121427769470214,
4.68156
],
[
8.097347769470215,
3.27088,
3.65762
],
[
8.574837769470214,
4.14237,
3.70028
],
[
8.631697769470215,
2.60644,
3.09987
],
[
7.256487769470215,
4.0397,
8.361847769470215
],
[
6.820797769470214,
3.38778,
9.058017769470215
],
[
7.835957769470215,
3.52633,
7.657957769470215
],
[
11.302617769470215,
6.600657769470215,
12.263240769470215
],
[
12.099378769470215,
6.12359,
0.284811
],
[
10.587017769470215,
5.92082,
11.980625769470215
],
[
11.488671769470216,
1.27072,
2.5753
],
[
11.936358769470214,
1.79783,
1.79334
],
[
10.526967769470215,
1.08473,
2.32846
],
[
7.249907769470215,
11.115127769470215,
9.141947769470214
],
[
6.479597769470215,
11.662058769470216,
8.805977769470214
],
[
8.024477769470215,
11.155287769470215,
8.464217769470215
],
[
6.339147769470215,
6.26463,
3.80495
],
[
6.24099,
7.280707769470215,
3.63191
],
[
7.345577769470215,
6.06403,
3.8955
],
[
12.365463569470215,
11.578464769470214,
1.11675
],
[
11.942231769470215,
12.328520769470215,
1.71268
],
[
11.984737769470215,
10.671247769470215,
1.38084
],
[
12.095844769470215,
0.915063,
5.57604
],
[
12.092619769470215,
12.391879169470215,
5.40491
],
[
11.783137769470216,
1.4461,
4.77346
],
[
3.85262,
3.179,
7.041387769470215
],
[
3.69155,
3.43952,
7.991047769470215
],
[
4.26581,
4.02491,
6.620807769470215
],
[
1.96712,
1.00442,
9.448857769470216
],
[
0.999406,
1.26622,
9.202267769470215
],
[
2.08811,
0.952735,
10.466547769470214
],
[
1.52021,
9.997097769470216,
3.6403
],
[
0.542375,
9.871907769470216,
3.83654
],
[
2.15493,
9.829817769470214,
4.41757
],
[
2.99764,
0.282779,
3.2466
],
[
2.3486,
11.883938769470214,
3.38548
],
[
2.86604,
0.980283,
3.976
],
[
6.086687769470215,
6.621657769470215,
7.936837769470215
],
[
6.315207769470215,
7.143017769470215,
8.764867769470214
],
[
6.5071477694702144,
5.66348,
7.963657769470215
],
[
11.286747769470214,
6.614297769470215,
2.8671
],
[
10.998387769470215,
7.305877769470215,
2.15201
],
[
12.167533769470214,
6.1844177694702145,
2.57292
],
[
2.48932,
1.18114,
5.98141
],
[
2.88755,
1.97342,
6.45708
],
[
1.48639,
1.22517,
5.89976
],
[
1.07537,
7.655227769470215,
6.276557769470215
],
[
1.54684,
6.921017769470215,
5.77393
],
[
0.0705555,
7.680607769470215,
6.105837769470215
],
[
7.419397769470215,
0.936539,
4.8338
],
[
7.725227769470215,
1.80213,
4.40801
],
[
6.786967769470214,
1.10711,
5.62098
],
[
6.879757769470215,
8.417067769470215,
10.240257769470215
],
[
7.604327769470215,
7.630327769470215,
10.205067769470215
],
[
7.145577769470215,
9.306467769470215,
9.773297769470215
],
[
4.9684,
3.6233,
2.25461
],
[
5.12782,
4.49555,
1.73054
],
[
5.49378,
3.60621,
3.15319
],
[
0.776124,
5.19114,
1.31732
],
[
0.717484,
4.16558,
1.33584
],
[
1.70352,
5.46393,
1.49959
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 157051780952020072942530340454501862858988130980141407812695519052005894868471171696983174848956598927697642274306688248966283463487487345387319308606764 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.0376175385463988, -3.9493905601434833, 0.6073713862480117], [0.2304791912758255, 1.8419922881183945, 0.903279717890143], [-1.2252889353752647, 1.8575990480700348, -1.2856301592505286], [1.8282024863272814, 0.2617842095494811, 2.568237836787722], [-1.2659254865024727, -0.8535063389724084, -2.340875227445001], [-1.140004648637585, 0.6495386921023464, -0.23922313980777538], [1.5460752836449483, -0.9883168289353406, 0.20388568861413361], [-0.9577494349650398, 0.5693366845153536, -0.16329640441759335], [-0.6408528515402081, 0.16793333368024657, -0.050584288645702705], [-0.013410278692761483, -1.5253168618920994, -2.4140782601606556], [-0.6172714231942732, -0.06863765431135117, 0.13654158709343936], [0.429067514522656, 1.7028237004195916, 2.4619436161890538], [-0.40977350033737314, -0.12643687132814005, -0.13734425763165792], [0.26491380072955856, 0.30770988685424266, 0.20556865153084145], [0.887720658510736, -0.5189215160802966, 0.029616981750628345], [-0.465518557257165, 0.6247647494505761, -0.5395585181947329], [0.5629014436795007, -0.09407463491716579, 0.39486663787286663], [0.08283724738210586, -0.6677689835268242, -0.02208206926816915], [1.778507162891383, 1.2113343497891635, -1.5450822444593617], [-1.0945069755582266, -1.6205922503048498, 1.3813261799820644], [-0.36345451013246877, 0.32319175803494454, 0.21582167271163008], [-1.4313554074235968, -1.1990145929059708, 0.09989714022060213], [-0.1678240560056755, -0.16266979235507265, -0.08631288453165843], [0.8266899445459166, 1.265890795177212, -0.1434035312299983], [0.487499848225452, 2.89097123568766, 0.4608785925035515], [-0.2809182099969992, -0.8806219460792731, -0.03593284106342788], [-0.260993247333538, -2.041723256890998, -0.15396096878994922], [2.8923718979450594, 1.02602629949368, 0.07872589169715168], [-1.083947803432013, -1.020488696698947, -0.6394998898550422], [-1.7760093874726155, 0.19836022778324167, 0.5983776601741851], [3.292271813471682, -0.11470296420028689, -1.4351844624492422], [-1.2227998327878122, 0.2443110562988172, 0.5199275645128557], [-1.9569636764478857, -0.10886051138482566, 0.6854615594097618], [-0.10402584156818667, -0.13951723551767262, -0.06633761944656928], [0.41435145434708326, -0.15276888812567974, -1.2863933684062632], [-0.36437513117657366, 0.3874379242098617, 1.0452626393507172], [-1.6321271159540203, -1.8693420616707688, -3.1342094627527914], [1.346183867493014, 1.734358115081533, 2.525875392228796], [0.16861328365535558, 0.06861640587462901, 0.17697302576004356], [-0.546405718518056, -0.05071177926603563, 0.34665653679969055], [0.6476046507190645, 0.024838251695972164, 0.5279195785697807], [-0.27702887879371324, 0.08674045511549609, -0.9853984211977874], [1.247786259806804, -0.5710799236097017, -1.345498713819116], [-0.1988389680718388, 0.6649329676867651, 1.1282876535307962], [-1.141864970954688, -0.15598954403456644, 0.4734498614948839], [-3.203318919087687, 1.4106750411525846, -2.2247156612253325], [0.5389600928339864, -1.6618662545337226, 0.9619167304119769], [2.5826390731865545, 0.503752734110072, 1.5485253584914824], [-0.7436909488597828, -1.7121946946556277, 0.9979133167855712], [-0.02686162324180027, 0.035430250488714045, -0.5200142928260074], [0.6349119620893198, 1.844732902813987, -0.6364383804007889], [1.7126326726370438, 1.9085345863840018, -0.7538685164081295], [0.2611723413001962, -0.4331914458130172, 0.4294968196727567], [-1.9574536914171925, -1.0050207020483493, 0.28782265100700244], [0.5008906997760675, -2.717510272968693, 1.2860204366597112], [-0.8442134002182085, 1.1805804899455865, -1.2755696749249366], [0.5606681896158456, 1.8043391909636037, -0.3041418840511836], [-0.5478280628537431, 0.65719246573798, 0.13736377150211704], [0.1730763226501397, 0.12112259393977239, 0.06022934435129823], [0.1861046498517813, -0.5637947453049628, 0.014966531543954775], [-0.1971052690919372, -1.267855191470097, 2.9015737719704497], [-0.16549106438189598, -0.425842088556546, -1.5114056404625742], [0.4812944374194511, 1.9134087175831247, -1.335811161240076], [-2.7843301018363853, -0.8393392690190854, -2.5994600295223176], [1.49297153750219, 0.9153262805869079, 1.7353207993575168], [1.244971926045033, -0.3227841349631318, 0.7457420734658194], [0.11490807666089056, 1.1314185456355712, -1.9311099662973776], [0.5892451687993159, -0.1278340644530132, 1.2439051677932673], [-0.5443806124059648, -1.4575256759171085, 1.0250896337116422], [-3.473473278139435, 1.1178412282116794, -2.7435591218237922], [0.7948779992818896, 0.23060668189615846, 1.9248958826600613], [2.8584004176835562, -1.5387120498583726, 0.733816930407467], [-1.022067151998307, -0.727902059450524, 0.9939194779649375], [0.33541394556584153, -0.3777677172934522, -0.11717342020041178], [0.7443067198831597, 1.299229158752708, -1.0788048144621196], [0.5026599573643612, 1.5645223958523051, -2.299787689089405], [-0.30022479978768907, -0.8181949062727119, 2.2749053360461953], [-0.2377253418396463, -0.9697873248304896, -0.06023628261635037], [0.8162175007328542, -0.16352796901370828, 1.8296465127412564], [-0.6125577393744807, 0.44790837327172156, -0.7976966694593183], [-0.05025819018825247, -0.5489815494186602, -0.7584651170051673], [0.7209247666574735, -0.029196132611059942, 1.5227323581601804], [0.06377739964233244, -0.35776946920537783, -0.06927207192205553], [-0.6622573992260365, 0.1228497882961876, -1.344427619151693], [1.1639763543927022, -1.2275482079328652, -1.2442043804736407], [-0.3172812234936593, -0.07534131927640833, -0.27640313401432404], [-1.8009004133471405, 1.3908272666878283, 1.69331827729817], [1.3497657468261774, 0.923847337354058, 1.7965900161835033], [-0.6548724833611731, -1.191738087432547, -0.8724434661490721], [-0.673341277646818, 0.35857127246046494, -1.0323964940946693], [1.9799770343426775, 3.5729506533243827, -2.667654502153464], [-2.8832307337388747, -3.751307429320761, 2.5376270786608455], [0.7635647418184845, 0.35878852688490975, 0.008328303091170537], [0.0195769219427836, -1.0702317207070786, -1.9271161274767439], [-0.232887636532047, 0.1637894548778605, 1.1949947355913917], [0.2885372923073721, 1.063909226678323, 0.2825604106065258], [-1.527628171437591, -0.4086629442874662, 2.615140508540137], [1.847850785671789, 0.5250011708322275, -1.548113399004012], [0.26199365842574235, -0.24133323966675513, -0.31420020016894673], [1.0402063786939757, -1.8615235042401472, 1.0009878354867974], [-1.4933704877426874, 0.06429430038871631, -0.41692164790733255], [0.6491397418618488, 1.9483081907953508, -0.39767186516175695], [-1.5617687719097402, 0.8054588534863915, 1.535984444409753], [0.2355896571282868, -0.049589948535418975, 0.22559291811286128], [1.1384695574948005, -0.6259746094190417, -2.067082615656542], [-0.3239116030341033, 0.3593266760680158, 0.27136985636056776], [0.11885464855085662, -0.1490391370185928, -0.4056001339085155], [-0.25376010601669, -0.47096509532308894, 0.10092053431579166], [-1.1778485480813095, 1.548581731895031, 1.869476490556154], [0.776977275447388, -2.1584595663931254, 0.05456728642719245], [0.38160891428293897, 0.7877922960973993, -1.759812874991544], [1.2764369580564532, -0.9967121296484207, -0.5213499088485429], [-1.5920846537719011, 0.8812203714400195, 0.3965426625245224], [0.3004160357181885, -0.04709954502326921, -0.006292876309814349], [2.831414903046418, -3.4173470502833414, -4.460480509546185], [-1.5201305087656305, 2.2443682969854972, 0.09147755557983947], [-1.3076634872067066, 1.4856169765469294, 3.7462121409231015], [1.7428921810956561, -0.7725758135549414, -0.08592781082126509], [-0.011671983112262864, -0.27416164076091953, -0.20263636726318401], [-2.0754605707069915, 0.9432094332651649, 0.3748120163812438], [0.6229911554466248, 0.33362170497456256, -0.38982035097213763], [-0.3508611254212828, -0.26842066007184573, -0.03164694464825598], [-0.03406267508278217, -0.1998927170766314, 0.4242844480523422], [1.1082317311144763, 0.5835948191974856, -1.9664257354127315], [-1.3432047499362547, -0.09408113954065217, -0.48302900368248414], [0.4013209589376129, -0.5758846721583035, 1.9442232872459078], [1.6488786896392622, -0.9778617307849086, -1.755914437315377], [-0.8796375797250019, 0.7059597962231555, 1.754782632828748], [-0.7363580699828104, 0.3349343379941129, -0.01522060213733255], [0.15842834420039095, -1.02850239283416, -0.21023767026936077], [-0.4129581639963019, 1.3287384673025586, -1.1334219696693744], [0.3979632722939465, -0.3639124356259096, 1.256307316573954], [-1.38553250316992, -3.33760903917171, -0.732351221915204], [1.1177544998985278, 2.6753126122047552, 0.2605457292376755], [0.1464659079673832, -0.10718361945003842, 0.04744862648370462], [0.2187400804491833, -2.002478695189874, -0.08650802323624966], [0.961561144328055, 1.3434866169539976, -1.7135996933286848], [-1.2688222121617379, 0.7977530428628669, 1.722680147715663], [1.0361171387288752, -1.0427128269440584, 0.10838003652996549], [-1.2264944589280726, 0.6937484497314025, -0.3722717440890318], [0.1858314556653536, -0.018592642316825468, 0.4575265432002401], [2.492849250580646, 1.2117072815357155, -1.4815927828166928], [-0.6334158986874536, -0.8459132751559809, 1.7745653610586405], [-1.5356895681450375, -0.0762480637904089, -0.13002135251069794], [1.7201476809716345, -1.013442021255375, -0.1368538090207853], [-1.1720290782688334, 0.7141382761533565, -0.3018210343912453], [-0.4560998624488953, 0.2742813258330688, 0.5790849469135995], [1.3525714077566333, 1.2361690022601397, -0.23290324762841427], [-0.37015297139873693, -1.0135070674902387, 0.5196153425855098], [-0.9328020356869663, -0.293343341780671, -0.05501480452305498], [-1.1323248565080057, 1.7353945184236956, 1.1457547357995397], [1.129892127324102, -1.6218324651829188, -1.1907060205060425], [-0.14461339119846386, -0.1994924659114365, 0.22724986253562365], [0.3368835568321963, 3.1507702341490997, 1.2163299006266988], [-0.23348172547713583, -3.367239767359973, -0.7227677433119462], [-0.15608581246216477, 0.020293731450982025, -0.601465188122384], [1.228216015944133, 1.6001590597263202, -2.200865375108627], [-0.8936745572085971, -0.21234863741147206, 2.2761585601712366], [-0.4606704445519876, -0.9147018367322158, -0.38763739933011054], [-0.5464360734276591, 0.45416582106561343, 1.3998383384242852], [1.1147753823417685, -0.3608648027017604, -0.24322521781815848], [-0.18856166296336768, -0.22418314938258116, -0.9372468617359885], [1.5156293093130597, 0.34021652590661444, -1.1555897265109372], [-0.9606895247808809, -0.1226906418415543, 0.7052746425492573], [-0.37406398468031077, 0.10885921046012839, 0.6143920431976382], [-3.0081888873277793, -3.758883147474558, -0.09043421397262506], [2.9389406656918404, 3.7509865345621, -0.42903369048052686], [0.031109055650089416, -0.15500821317125546, 0.36045674598838184], [0.8281860079477826, -2.994524841590736, -0.7289904997805774], [0.22112510906085378, 0.6281514900791483, 1.1069004515075982], [-0.9024341168369143, 1.9501034668775898, 0.2273522019451426], [0.24713709838286388, 1.660938261583, -1.5436902550332776], [0.5122607816302495, -0.9934684907365489, 1.1618645199674595], [-0.4422883785794943, -0.17333650758959468, 0.16393429116082378], [0.45387961763221296, -1.8619137816493296, -1.1259980260635927], [0.5058038587161087, 1.3677662082208033, 0.7374291646502334], [-1.1820418620221922, 0.254194181224014, 0.13484604857132448], [-0.10917229967060586, 1.2373354980720295, 0.8894725704363996], [0.19430394457713873, -0.9517261536166574, -0.5020051586000662], [-1.2811332962136152E-4, -0.15882469259149404, -0.19597563281313693], [0.4157208944117479, -0.8175878080806503, 0.5447275256585714], [-0.06677646471111666, 0.8959468390131706, -0.3434220043606996], [-0.340262058271019, -0.10323574663537509, -0.0024804861295408777], [2.833002031177094, -2.232161286909402, -0.9485562337709643], [-2.7182214451365363, 3.7178346368598802, 0.014587962457047802], [-0.049616400670930226, -1.5221339327994337, 0.8239796847599273], [1.0633975296307283, 0.9876490209240728, 1.4033421622756121], [-0.17161668513979736, -0.5616655652170895, 0.9535214296988966], [-0.9503471734375462, 0.20966222791159958, -1.921500469200174], [-2.4296156374617746, -1.2390310365941444, -0.49136359457635814], [-0.24616747584182838, 0.5372558814805564, -0.163119478658764], [2.675780945095774, 0.9561579704187069, 0.5875496302772011]] | null | [] | null | null | null | -26.444109 | null | 6.292143 | 1.850252 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 6777588316608681995244990010616560892247192629813635598609674297425718664931435393051267316638686222879049030460167738660110076625097422039227500090518777 | PO_6777588316608681995244990 | null | null | null | [
"water_90k_train_75895"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:54 | 9357678766349425830966700735888604822542377607759563075129886291729049133966210043046775244575365303722109444884091468959700577742983402527418832846288988 | CO_9357678766349425830966700 | 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
]
]
| [
[
1.04033,
11.425567769470215,
7.710907769470215
],
[
0.578673,
11.935799769470215,
6.932327769470215
],
[
0.511662,
10.535897769470214,
7.851887769470215
],
[
1.77242,
9.979937769470215,
2.35636
],
[
1.00483,
9.311917769470215,
2.26314
],
[
2.48331,
9.647977769470215,
3.0041
],
[
5.82137,
3.23573,
7.022757769470215
],
[
5.24798,
2.52666,
6.5074977694702145
],
[
5.33097,
3.51106,
7.870537769470215
],
[
0.0833226,
8.585867769470216,
11.394737769470215
],
[
12.041451769470214,
9.433637769470215,
11.605392769470214
],
[
12.156263769470215,
7.757707769470215,
11.899853769470216
],
[
0.476163,
7.8462277694702145,
5.829357769470215
],
[
12.441074889470215,
8.680187769470216,
5.44026
],
[
1.39189,
7.668667769470215,
5.3348
],
[
4.1961,
1.16026,
2.79147
],
[
4.88367,
1.44144,
2.07676
],
[
3.47191,
0.599468,
2.3416
],
[
11.622515769470215,
9.888977769470214,
4.6331
],
[
11.313997769470214,
9.894467769470214,
3.70519
],
[
11.944213769470215,
10.842937769470215,
4.91149
],
[
11.959055769470215,
3.19193,
10.774557769470215
],
[
12.040186769470214,
2.87609,
9.806337769470215
],
[
11.007777769470215,
3.04416,
11.116957769470215
],
[
8.417937769470214,
10.365187769470214,
11.050027769470216
],
[
8.528657769470215,
10.832137769470215,
10.152797769470215
],
[
7.880217769470215,
9.502557769470215,
10.970887769470215
],
[
11.490689769470215,
6.41602,
0.405292
],
[
11.084027769470215,
6.1623,
11.949395769470215
],
[
10.800747769470215,
6.696377769470215,
1.10505
],
[
6.755787769470214,
1.80539,
9.486047769470215
],
[
6.658537769470215,
2.44009,
8.665457769470216
],
[
6.5718977694702145,
2.29463,
10.366487769470215
],
[
5.09483,
6.796937769470214,
3.22054
],
[
5.84326,
6.84099,
2.54445
],
[
5.46444,
6.595767769470215,
4.13119
],
[
10.069577769470214,
6.04237,
10.497777769470215
],
[
10.647267769470215,
5.738787769470215,
9.736807769470214
],
[
9.471137769470214,
6.763857769470214,
10.116817769470215
],
[
2.85049,
9.935707769470215,
11.486397769470216
],
[
2.19269,
9.512437769470214,
12.129244769470215
],
[
2.64328,
10.895967769470214,
11.283047769470215
],
[
3.16045,
5.72926,
6.504397769470215
],
[
2.66871,
5.7881,
7.4085877694702145
],
[
4.11246,
6.15426,
6.580717769470215
],
[
8.132017769470215,
7.682637769470215,
9.702637769470215
],
[
7.481167769470215,
8.124827769470215,
9.045537769470215
],
[
7.648747769470215,
7.126977769470215,
10.450007769470215
],
[
7.752737769470214,
5.80676,
11.867779769470214
],
[
7.497557769470215,
4.84967,
11.530949769470215
],
[
8.719497769470214,
5.87125,
11.665353769470215
],
[
9.185947769470214,
0.5794,
4.55528
],
[
8.816997769470214,
0.47807,
5.51466
],
[
8.676017769470215,
1.26265,
3.96186
],
[
5.44135,
10.479967769470214,
12.165219769470214
],
[
4.50927,
10.048867769470215,
12.018073769470215
],
[
5.83823,
10.909927769470215,
11.348777769470214
],
[
8.139987769470215,
0.277791,
12.407825869470216
],
[
7.9990277694702145,
12.100004769470214,
11.630901769470215
],
[
8.430477769470215,
12.103950769470215,
0.749449
],
[
9.265257769470214,
8.292937769470214,
5.95909
],
[
9.429027769470215,
7.340037769470215,
5.76197
],
[
10.086957769470215,
8.915577769470215,
5.96863
],
[
11.577341769470214,
5.904917769470215,
8.019827769470215
],
[
11.121167769470215,
5.04507,
7.717537769470215
],
[
11.659364769470216,
6.516907769470214,
7.253807769470215
],
[
3.78308,
2.98349,
8.803817769470214
],
[
2.9403,
3.51392,
8.781267769470215
],
[
3.60312,
2.02095,
8.799547769470214
],
[
7.800147769470215,
2.5029,
2.9785
],
[
8.629977769470216,
2.75473,
2.43977
],
[
6.981077769470215,
2.43178,
2.43075
],
[
1.79439,
5.55393,
8.752927769470215
],
[
2.0303,
5.08179,
9.651267769470214
],
[
0.833617,
5.44473,
8.506547769470215
],
[
3.5007,
8.091807769470215,
9.420097769470214
],
[
3.12477,
8.799027769470214,
10.129187769470215
],
[
2.95469,
7.230157769470215,
9.513977769470214
],
[
5.61409,
11.789279769470214,
9.465847769470216
],
[
6.255557769470215,
0.1349,
9.371217769470215
],
[
4.65893,
11.928840769470215,
9.181977769470215
],
[
5.89358,
6.560037769470215,
6.2644
],
[
6.139017769470215,
5.68001,
6.7072
],
[
6.53399,
7.303207769470215,
6.521847769470215
],
[
8.759357769470215,
11.202697769470214,
2.46058
],
[
7.797187769470215,
10.932717769470216,
2.59647
],
[
9.086337769470216,
11.734341769470214,
3.29213
],
[
11.052157769470215,
10.833137769470214,
11.789227769470214
],
[
10.081307769470214,
10.561477769470216,
11.613497769470214
],
[
11.303717769470214,
11.640392769470214,
11.211417769470215
],
[
1.9551,
4.12326,
10.885907769470215
],
[
0.98062,
3.86067,
10.829997769470214
],
[
2.13466,
4.4647,
11.844404769470215
],
[
4.37463,
5.53625,
0.311208
],
[
3.36514,
5.50714,
0.229032
],
[
4.61398,
5.778177769470215,
1.26024
],
[
5.0653,
3.19885,
11.116777769470215
],
[
4.73632,
4.06187,
11.578970769470216
],
[
4.53897,
3.01742,
10.282707769470214
],
[
9.977467769470215,
3.49191,
1.63579
],
[
10.909747769470215,
3.81677,
1.76288
],
[
9.686677769470215,
3.30817,
0.663088
],
[
1.93298,
1.48704,
11.297947769470214
],
[
2.03395,
1.25191,
12.266777769470215
],
[
2.06428,
2.50888,
11.216357769470214
],
[
11.935642769470215,
0.207267,
9.988087769470216
],
[
12.404491869470215,
0.945147,
10.521847769470215
],
[
0.112002,
12.228288769470215,
9.309017769470215
],
[
9.761087769470215,
1.48929,
8.768977769470215
],
[
9.058257769470215,
0.839236,
8.348517769470215
],
[
10.564347769470215,
0.961255,
9.171137769470215
],
[
2.39777,
6.37058,
4.21365
],
[
2.58782,
6.02814,
5.14137
],
[
3.27587,
6.65733,
3.79325
],
[
11.959111769470216,
0.0990532,
5.41944
],
[
10.969007769470215,
0.366478,
5.29019
],
[
0.116177,
0.78233,
4.99274
],
[
9.604297769470215,
10.207887769470215,
8.443637769470214
],
[
9.230987769470214,
9.315407769470214,
8.109227769470216
],
[
10.609807769470216,
10.117017769470214,
8.615217769470215
],
[
6.12526,
8.846267769470215,
8.438397769470214
],
[
5.84145,
9.811607769470214,
8.303447769470214
],
[
5.28381,
8.267487769470215,
8.571887769470216
],
[
6.177537769470215,
10.349307769470215,
2.21884
],
[
5.703587769470215,
10.508317769470215,
1.31723
],
[
5.58288,
10.498547769470214,
3.04314
],
[
8.026727769470215,
3.73673,
5.585
],
[
8.000737769470215,
3.27208,
4.70664
],
[
7.244487769470215,
3.72334,
6.166467769470215
],
[
9.649177769470215,
5.62057,
4.94957
],
[
8.882097769470215,
4.89307,
4.92438
],
[
9.774257769470214,
6.07662,
4.08297
],
[
10.856987769470216,
9.438157769470216,
1.654
],
[
10.070057769470214,
10.063977769470215,
1.87749
],
[
11.241767769470215,
9.710627769470214,
0.7717
],
[
3.43592,
9.266577769470215,
6.6953277694702145
],
[
2.51054,
9.404857769470215,
6.355227769470215
],
[
3.46116,
8.612587769470215,
7.515067769470215
],
[
7.045797769470215,
9.596197769470216,
4.82401
],
[
7.867847769470215,
9.035327769470214,
5.08873
],
[
7.026787769470215,
9.814257769470215,
3.83002
],
[
2.94034,
0.163236,
9.158077769470214
],
[
2.27351,
12.022774769470216,
8.748377769470215
],
[
2.50098,
0.732881,
9.921787769470214
],
[
9.284017769470214,
2.52535,
11.395227769470214
],
[
9.076007769470214,
2.45331,
10.410867769470215
],
[
8.942067769470215,
1.73143,
11.903475769470214
],
[
1.98721,
0.392117,
1.52676
],
[
1.615,
1.12169,
2.07405
],
[
1.54219,
11.925899769470215,
1.72469
],
[
8.063677769470214,
12.090521769470215,
6.935627769470215
],
[
8.341267769470214,
11.528655769470214,
7.749147769470214
],
[
7.110517769470214,
11.892574769470215,
6.6513377694702145
],
[
0.58775,
2.34963,
3.943
],
[
1.17941,
2.69698,
4.69171
],
[
0.256008,
3.16508,
3.41811
],
[
1.63102,
5.04427,
1.11935
],
[
0.903134,
5.7156,
1.06381
],
[
1.62612,
4.51509,
1.98008
],
[
2.17838,
3.01088,
6.107867769470215
],
[
2.36476,
4.03871,
6.103937769470215
],
[
3.04394,
2.46901,
5.96665
],
[
5.21219,
11.363137769470216,
6.24167
],
[
5.99768,
10.814237769470214,
5.97144
],
[
4.44381,
10.741347769470215,
6.506507769470215
],
[
9.145977769470214,
7.548067769470215,
2.55382
],
[
8.390957769470216,
7.382987769470215,
1.95244
],
[
9.782767769470215,
8.213687769470216,
2.17284
],
[
12.219061769470215,
9.021267769470215,
8.349757769470216
],
[
0.107241,
8.325827769470216,
7.666557769470215
],
[
0.193478,
8.829247769470214,
9.266417769470214
],
[
3.96631,
9.159247769470214,
3.78606
],
[
3.99197,
9.033327769470215,
4.78516
],
[
4.58182,
8.478457769470214,
3.3574
],
[
5.986937769470215,
1.62812,
0.864497
],
[
5.73683,
2.10772,
0.0208675
],
[
6.782257769470215,
1.04712,
0.675365
],
[
0.467963,
2.51327,
8.405507769470216
],
[
12.027088769470215,
2.69627,
8.003727769470215
],
[
1.19021,
2.39918,
7.658717769470215
],
[
6.647987769470215,
7.594907769470215,
1.27164
],
[
6.288027769470215,
8.545047769470216,
1.17284
],
[
6.996457769470215,
7.203957769470215,
0.403173
],
[
12.283295769470215,
4.89165,
3.39633
],
[
11.386817769470214,
5.04987,
3.83064
],
[
0.431678,
5.57755,
3.79334
],
[
10.532317769470215,
3.59706,
7.2812177694702145
],
[
10.071907769470215,
2.83652,
7.829747769470215
],
[
9.960637769470214,
3.77779,
6.446747769470215
],
[
4.45401,
1.46681,
5.55122
],
[
4.54752,
1.47893,
4.53116
],
[
4.55248,
0.49992,
5.8909
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12081529925766015782794044803539483548778683846796920913228253939974602277953164747070670951888204621364893950425767981903307478250050695392190098073099036 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-2.9444652592396006, -1.2973254722790293, -1.3174854686711315], [1.0498418942851246, -0.5491203147197028, 1.2576212505182016], [1.350880205650176, 1.643020192085868, 0.031642868417537856], [-1.1943529460740694, -0.2948775656403238, -0.45778672813969506], [0.5395541817790752, 0.48915202259099094, 0.12819008417850075], [0.5502000822184409, -0.015142373198869755, 0.09687205665787241], [-0.8723784199142083, -1.0232770119667727, -0.6124536653986987], [1.3044285211261497, 1.3549434271213312, 0.7372513716082725], [-0.44144277752626565, -0.12314726641029777, -0.05167099440949293], [0.8465117005167273, -3.077974824505258, 0.09831868492124202], [-1.1424156957432008, 1.622660720573517, 0.3228890762220453], [0.5224210035159658, 1.4429900106328912, -0.6576564622133413], [2.682723546563564, 0.6393828066322875, -1.6201629451547495], [0.38076634872067067, -1.0873648989701878, 0.20279204458529124], [-3.225556058579772, 0.23652155285310134, 1.4307049450749594], [0.8214862457568173, 0.2273509010204453, -0.4032827533811033], [-0.34092032616784007, -0.24193860329255368, 0.5508939087236542], [-0.16978975322325776, 0.11162627729123194, 0.11760576084147278], [1.9912387058054197, 1.988181532766824, 4.001137008185418], [-1.1773281782023994, -0.15426061511188818, -3.427130004006848], [-0.8621791702875737, -1.7870932658933971, -0.4760126831485153], [-0.9653728536910703, 0.039518579806526476, 0.3148628044814254], [0.4882717302125017, 0.06183511906930113, 0.029629990997601094], [0.14033031345346939, 0.03539586271254941, 0.006656267941919783], [-0.13672415019262357, 0.09578925366817401, 0.1900729038200353], [0.07791107919509187, -0.5276333751363803, -0.24854556618844673], [0.2578818690992224, 0.2461566348026844, -0.20794847644372286], [0.25693913233526394, 0.4373838924707682, 0.6378737339834487], [-0.4773396263397356, -0.15799166714367238, -0.17873144230919338], [0.24552655360763764, -0.286280621599166, -0.4971743915575191], [0.2823535635796591, 1.5923578479583287, -1.487429598291799], [0.20644764298463347, -1.5766340047839336, 1.686865690799687], [-0.27060187714760986, -0.2389109178804294, -0.5613793617836892], [-1.4589393474214807, -0.3453408682891799, 0.11778485480813096], [0.8537535146648904, 0.40595788820026607, -1.0659603512843596], [0.49154572403397667, -0.28905939675254505, 1.3312622612152718], [0.1178507683261262, -0.1333326395068281, 1.0218156398901672], [1.2006624308558522, -0.6684064366284889, -0.964128302397344], [-0.8330341206529601, 0.8890953022741899, -0.13581523747079424], [0.7261284654465728, -1.3051223476313631, -0.30933213995174436], [-0.4338453772941807, 0.04110917706972783, 0.2546681514553878], [-0.36287906777470763, 1.149284578144812, -0.07026944752329956], [2.2304614119716293, 0.8791042005991192, 1.5293714105319394], [0.08485975164480246, -0.2458934143722691, -0.4445086233961767], [-1.9804106759084357, -1.0264642774750958, -0.431647248197352], [-0.9698350254027228, -1.5047839337534452, 2.1070253402785366], [-0.2882064237926985, -0.05096459229887271, 0.27931980718561417], [1.057062026355, 1.493977585934749, -2.1515820111601993], [-2.734582741412596, -3.4079196826437563, -1.0562467802113742], [-0.14918007052746426, 2.730454473706577, 1.328578019923228], [2.804828338649779, 0.7782998822229508, -0.3737443908463469], [-0.4967711049013639, 0.7012244303250751, -0.18977889483845117], [-0.03928176814746589, 0.10126744756839828, -1.071974959801427], [0.5226508335458177, -0.9649131936313665, 1.270183846678219], [-1.4591778502826476, -1.3930128201792502, 1.2369408842471896], [1.2433197516794938, 0.9502430994617641, -0.37988822455001015], [-0.08521447044559273, 0.48677566681063567, -1.3004303458898585], [0.8688745960628814, -0.9919117175154766, 2.5199561848561958], [-0.2887272273131742, -0.5726410332464316, -1.123678043686786], [-0.415690105860579, 1.494736458674826, -0.8633456660994634], [-0.4235849842067742, 4.011839282028332, 0.9763830130456728], [1.0842860438533042, -2.795860631069898, -0.7498443226778927], [-0.7234659062328169, -1.2434238256552756, -0.3484682912614286], [-0.05506640786938022, -1.370814708428084, 2.3123849765746827], [-0.1701995445028993, -0.6020159129108971, -0.07846614039926246], [0.31835969006770015, 1.9120644287292743, -2.2674553739464676], [2.261995826633571, 2.592586810705049, 0.10291225002731941], [-1.7075417206550416, 0.9278498490060068, -0.04901840895174957], [-0.7753381103288217, -3.7294215394969408, -0.12782235613073772], [2.335493735613941, -0.028348840355724846, 2.3935323227750285], [0.03159547139440048, 0.2827225925521194, -0.30868124396154123], [-2.1490148530909106, -0.2251666484537209, -1.826116670395984], [3.0025862382981825, 0.1390697174218101, 1.478930223602937], [-0.8389403187785878, 0.46760003677280476, -1.2855998043409256], [-2.2078079765764174, -0.15036261107728707, -0.32613228149235146], [-2.4985386279233945, 2.1576573294964727, 2.9016778459462316], [1.9969757837204016, -2.643574386006907, -2.8814441304879503], [0.5324554693476123, 0.43776116063297793, -0.3065516302321023], [1.8994151042561052, -1.8696282651041696, 0.7420170924159559], [-0.8346039031210051, 0.7094202559179065, -0.18836262148468466], [-1.1190163968548845, 1.0829374185837959, -0.3971770801352268], [-0.45484663832385397, -0.28662623392707537, 0.014916142394013664], [0.15524324689989644, -0.05389427471713561, -0.12321014443733272], [0.14234804765894266, 0.2726365233741477, 0.009461451866653484], [1.8317887020761021, 1.153265407718473, 1.4003760539658254], [-1.1208203457684387, -0.36612791038536857, -0.41827287502623534], [-0.4461477885147429, -0.6670578113589806, -1.3903199060558913], [-0.1803888203735215, -0.08392135129650155, -0.19898987533672266], [0.022964659946956963, 0.12429815112582022, -0.01890104819839275], [0.11230319177538062, -0.17814255706289364, 0.0326886384175205], [1.8787130559068053, 1.0970784700431733, 2.175341232548095], [-1.5656021633510433, -0.5645015810571488, -0.3233062394083048], [-0.30583525436546966, -0.3817017135780112, -1.1103565747866917], [-0.3549603391423958, -0.3838586467260929, -0.5745620653827408], [-0.21968541906253633, 0.06938178323819237, 0.08440269343449323], [0.49488042767465784, 0.23334035832669864, 0.5547186273336421], [0.875695777892259, 1.4969046665036172, 2.5516293648191803], [0.4913896130703037, -0.9346797036666997, -0.36887763155384184], [-0.9808495211729831, -0.22906031607266447, -1.5401907675976085], [-2.70163899166194, -0.9982645664538353, -0.8055108904742825], [1.7854064002025976, 0.6211872065330704, -0.26901171352597425], [0.8985920525642961, 0.3372096552896465, 0.8933406532029633], [0.23713212017768898, 1.507073561220649, -1.0822132371689797], [0.10053112418974072, -1.0045653784043032, 1.4974337092138423], [-0.26862490524931787, -1.1205341423350383, -0.4836924752780943], [-0.5244200911341115, 0.4924693805690418, 0.7365879000126624], [0.07848261877876127, -0.29958561211976137, -0.32471253900605884], [0.4857262542215007, -0.10185633281469803, -0.5051187050422107], [-0.26674897183584756, -2.598133086331097, -0.3589702227009625], [1.6794894477661388, 1.7222421697342472, 0.8866278817650253], [-1.3888585339792858, 0.8820876545715362, -0.640345490908271], [-0.8593951914354057, 0.9138865905885903, -2.1383602798202297], [0.3291205055219917, -0.6595731579339928, 1.634238950379263], [0.20818567838019264, 0.04322816658080564, -0.5143249154832589], [-1.8619051088180145, -0.7600002081479516, 0.6326353438690888], [1.1761616823905099, -0.38872150324450616, 0.010201808111872586], [0.7414576947961278, 1.0973039636573676, -0.7736208897284189], [0.19882986159895785, -0.4088541802179656, -0.018930319004081434], [0.15232006910511992, 0.5669603287349982, 0.16534666174049847], [-0.5266359995351363, -0.08750496519592793, -0.17262056536452777], [-1.1690109329711558, -0.7123169815771717, -0.15614652228137094], [0.18226345286229453, 0.25803798006289536, 0.14337360996196097], [0.8701234837722653, 0.6360394301602913, 0.1388650386027722], [-0.04712079345999136, 0.058082384959229016, 1.1248228574203878], [0.19112405097543333, 0.08976120226256823, 0.4346562870221487], [-0.13298919538674758, -0.04409917902978771, -1.105595190394666], [4.999410247470569, 1.827209447141695, -0.26654862943246727], [-1.2592734248837407, -1.5760615979171329, -1.944249305739853], [-4.065992440760226, -0.9969766510035333, 1.837269931467287], [-1.6636658670316196, -2.7595691684315877, 1.9361575541228038], [2.2646020124437785, 2.2112987911807713, 0.42432477671795776], [-0.1717940445401925, 1.3999510852313823, -2.481479168726464], [-1.4207658803877794, 0.029709173947508553, 1.8463503858542654], [0.5326939722087793, -0.3317657190731172, 0.006047998917630653], [0.6347645239569619, 0.6680335048819368, -1.402158320801092], [1.7724578630490553, -2.1343187404273625, 2.5306020852955613], [-1.7083743124612976, 0.336266918525688, -0.3984619600945685], [-0.1607674068060911, 1.9245966699796881, -2.003259250008239], [0.422293599623946, -0.21102169422025174, 0.3256140798212703], [-0.525204982368134, 0.4858867016008312, -0.16170407258812897], [0.11263709578101447, -0.3418014858294609, 0.10645293341173573], [1.9759138128715226, 3.962928849826457, 3.8025985537186497], [-2.7594954493654087, -2.4039657388471727, -2.21124675419288], [1.0855045766530849, -1.3206293700228788, -1.5131922437134984], [0.9738071821450687, 2.068795499841287, 0.30400398603327244], [-0.14146905620515063, -0.3646947250105375, -0.9304950625571322], [-0.7574764142352384, -1.6272399755079243, 0.7181017600643871], [0.3121659875839747, -3.0111159678966475, -1.7859918163163708], [-1.2507220132069876, 1.9844001783134118, 1.8413288165227846], [0.6730073736411841, 0.8904395911280404, -0.047511504510739565], [0.4114035589830585, 0.03601865872929145, 0.99195941808771], [-0.025510135937958037, 0.0777766503097068, -0.9598482601433098], [-0.25338674062857214, 0.09012546117780518, 0.02535658345952303], [-0.12771221117303513, 0.455271607058297, -0.7286782778532314], [0.3720319403031675, -0.3214198985972563, 0.618312162952093], [-0.13653421518682146, -0.501705945919693, 0.34144416517927606], [2.527276054486195, -1.4665063927439623, -1.1343065984635212], [-2.093404658698069, 1.4713761875274278, 0.12002461349527244], [-0.3253465229751974, 0.054612385150031306, 0.5710062045435229], [0.9154997372132111, 1.9162100420979231, -0.10074751133105411], [-0.17761047886170822, -2.330333400981418, 0.11515091593771519], [-0.6296475534810143, 0.36736162063995087, 0.027677259662835012], [-1.5620983394997163, 0.7783302371325538, 0.8865151349579281], [1.540932294675055, -1.3418431154197736, -1.0151375597774899], [0.07274337265595052, 0.15141939557304, -0.1164019718549278], [1.7415392194104904, -1.3898602459961873, 2.874085233117033], [-3.023175539840385, -0.44124763882167445, -1.9572325342186558], [1.3931125577393746, 1.6011737809901947, -0.6405276203658894], [1.1099012511426454, -0.592579872439997, 0.030422687779807223], [-0.5157819511442067, 0.7133403756723612, 0.4128042212404577], [-0.564436534822285, 0.09091598975218251, -0.3239168067328924], [-0.42845521263180536, 0.5517481826081979, -0.2472758636839065], [-0.03788643968132549, 0.220692334778227, 1.012496682642022], [0.24806856046611261, -0.5568564802528304, -0.4566115594964901], [-0.6604794688064276, 0.4924173435811508, 1.4165075202120332], [-0.8397035279343225, 0.9537122319878302, -1.2044871494658402], [1.3480918903823504, -1.1393715319515778, -0.2568168454137201], [4.1721522324735085, -0.9256296041893245, -0.9878007954720882], [-2.4678411414833663, 0.6952098218080078, -1.4388530700955573], [-1.6762241267759792, 0.40122425686844876, 1.6088318910414854], [0.1442751507771724, 0.4783630204349251, 0.31359657110941125], [0.2143663716169453, -0.1761768598453114, -0.06824911146843177], [-0.051068666274654693, -0.4297513672718568, -0.4693172573732075], [-1.4671785371708876, -1.0472747362158354, -0.6187978415057422], [-0.885643515410754, -0.5113934984987328, 0.07381793645589951], [2.371139072319271, 1.620822080334702, 0.6359917295880578], [-1.8195686827530342, -1.6341218671565083, 0.2189061651688687], [1.0562164253017712, 1.3339638481699458, -0.8119157764005321], [0.5373859739502839, 0.09512968484665567, 0.5904897200930421], [-0.04851798658486452, -0.5037787526040176, 0.1071129358748198], [-0.24879924650441534, -0.055284529576956634, 0.03504730162199291], [0.13072298456409484, 0.5587254754012485, -0.19698948679387976]] | null | [] | null | null | null | -26.782228 | null | 5.836848 | 1.758052 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:30:11 | 8039577365627032392460159544581129694338801580165703102098558422757634185377349254645181611792638549965170924492178498379555422253143327603247326670794834 | PO_8039577365627032392460159 | null | null | null | [
"water_90k_train_77063"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:55 | 5292367513548642954867638317510699994151732034799179440306212493998346522882251135960174055232509847131285025734803810985723175979989801046129178755390046 | CO_5292367513548642954867638 | 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
]
]
| [
[
11.079877769470215,
5.03569,
1.57633
],
[
10.888117769470215,
4.04173,
1.40615
],
[
12.086896769470215,
5.21097,
1.77504
],
[
1.50756,
6.283987769470214,
11.636380769470215
],
[
2.50007,
6.18068,
11.371167769470215
],
[
1.07853,
7.159397769470215,
11.278677769470216
],
[
1.74429,
12.383765069470215,
10.427107769470215
],
[
1.66268,
11.693351769470215,
11.194327769470215
],
[
0.874634,
0.512016,
10.433687769470215
],
[
6.746497769470214,
8.358567769470215,
1.15184
],
[
7.4854677694702145,
7.673967769470215,
1.14105
],
[
6.758607769470215,
9.076317769470215,
1.87677
],
[
8.832147769470215,
2.23623,
5.74823
],
[
8.199797769470216,
2.54279,
5.02802
],
[
8.542637769470215,
1.3594,
6.25159
],
[
6.11455,
10.183437769470215,
3.32063
],
[
6.235277769470215,
11.118977769470215,
3.7255
],
[
5.08243,
10.005537769470216,
3.29505
],
[
6.08111,
11.141347769470215,
8.446307769470215
],
[
5.83226,
10.329297769470216,
7.788077769470215
],
[
6.571097769470215,
10.718057769470215,
9.223127769470215
],
[
5.09583,
4.96731,
8.476547769470216
],
[
5.38489,
3.99867,
8.623737769470214
],
[
5.91081,
5.48112,
8.213167769470214
],
[
5.80707,
1.74472,
1.29895
],
[
5.62647,
2.64077,
0.815792
],
[
5.97284,
1.84482,
2.28663
],
[
9.011557769470215,
1.51154,
1.71964
],
[
9.959107769470215,
1.57104,
1.41052
],
[
8.347457769470214,
1.9075,
1.06201
],
[
7.198847769470214,
6.351027769470215,
7.646717769470214
],
[
8.045337769470216,
5.7729,
7.590467769470215
],
[
7.240307769470215,
6.949387769470214,
6.847197769470215
],
[
5.72774,
2.5079,
8.309147769470215
],
[
5.1425,
1.77272,
8.733957769470216
],
[
6.4816677694702145,
2.03597,
7.8503577694702145
],
[
10.241267769470214,
9.115677769470215,
10.285617769470214
],
[
9.252067769470216,
9.399357769470214,
10.228117769470215
],
[
10.483707769470215,
9.168677769470214,
11.260837769470214
],
[
0.396742,
0.115073,
6.478327769470215
],
[
1.35772,
0.30874,
6.762477769470215
],
[
12.342385769470216,
11.990293769470215,
7.1360177694702145
],
[
9.823787769470215,
11.912656769470214,
3.40883
],
[
9.262937769470215,
0.225847,
3.08776
],
[
10.597987769470215,
11.745145769470215,
2.7488
],
[
9.779007769470216,
10.583187769470214,
5.85997
],
[
9.832267769470215,
11.150137769470215,
4.98647
],
[
9.638887769470214,
9.599757769470216,
5.67518
],
[
1.34139,
8.904177769470214,
10.696247769470215
],
[
0.970317,
8.706397769470215,
9.749517769470215
],
[
0.715484,
9.492077769470214,
11.283767769470215
],
[
2.29263,
5.32791,
8.234477769470214
],
[
3.19998,
4.91088,
8.480717769470214
],
[
2.36182,
6.16922,
7.708097769470215
],
[
11.303627769470214,
10.741397769470215,
8.254957769470215
],
[
10.722657769470215,
10.587407769470214,
7.362857769470215
],
[
10.993617769470214,
10.150347769470216,
9.031937769470215
],
[
3.44192,
10.416657769470214,
3.22098
],
[
3.19993,
9.863547769470214,
2.39146
],
[
2.59224,
10.741777769470215,
3.75013
],
[
9.935087769470215,
11.581840769470215,
0.130263
],
[
8.958667769470214,
11.482493769470215,
0.359285
],
[
10.120077769470214,
12.317604769470215,
11.897560769470214
],
[
6.8243377694702145,
4.4183,
1.99297
],
[
6.12181,
5.03112,
2.45497
],
[
7.464867769470215,
5.02642,
1.456
],
[
11.621456769470214,
2.23521,
0.895278
],
[
11.981513769470215,
1.74097,
1.66305
],
[
12.164593769470216,
1.99324,
0.084464
],
[
5.38211,
5.95119,
3.77487
],
[
6.2455,
6.4561877694702146,
4.0058
],
[
4.94486,
5.34554,
4.47502
],
[
4.154,
8.877457769470215,
0.863264
],
[
3.79439,
8.470327769470215,
12.419039069470214
],
[
5.15549,
8.676297769470215,
0.981404
],
[
7.403217769470215,
10.010917769470215,
10.365687769470215
],
[
7.401237769470215,
9.020087769470216,
10.382037769470216
],
[
7.034647769470215,
10.418147769470215,
11.210627769470214
],
[
6.756937769470214,
2.93968,
4.30903
],
[
6.366487769470215,
3.54596,
5.08831
],
[
6.795497769470215,
3.50649,
3.49316
],
[
9.823597769470215,
4.09869,
9.985347769470215
],
[
10.841067769470214,
4.22282,
10.167637769470215
],
[
9.184667769470215,
4.30112,
10.749247769470214
],
[
11.130637769470216,
8.915427769470215,
0.551658
],
[
12.038695769470214,
8.669977769470215,
0.968545
],
[
10.813157769470214,
9.789077769470214,
0.993241
],
[
3.28795,
0.176395,
1.39885
],
[
4.09209,
0.762576,
1.20794
],
[
3.52102,
11.962821769470215,
2.16387
],
[
9.882427769470215,
7.436557769470215,
5.62638
],
[
10.061187769470216,
7.315267769470215,
6.622967769470215
],
[
9.953797769470215,
6.571747769470215,
5.1498
],
[
3.18643,
7.3107077694702145,
4.17232
],
[
4.07742,
6.829357769470215,
3.88276
],
[
2.71609,
7.815467769470215,
3.44292
],
[
8.175537769470214,
5.45448,
11.889737769470216
],
[
8.598607769470215,
6.20644,
0.0031353
],
[
7.6221277694702145,
5.7947,
11.146077769470216
],
[
1.04469,
8.168017769470215,
2.23276
],
[
1.24097,
7.203657769470214,
1.92533
],
[
0.422638,
8.185667769470214,
3.031
],
[
3.97885,
0.369526,
9.197697769470215
],
[
3.15252,
0.0577932,
9.679277769470215
],
[
4.6112,
12.041803769470215,
9.254697769470216
],
[
9.234207769470215,
7.007467769470215,
1.1678
],
[
9.871077769470215,
7.7703077694702145,
1.24725
],
[
9.742837769470215,
6.16124,
1.42823
],
[
4.86031,
3.99702,
11.419547769470215
],
[
4.13885,
3.37758,
11.688078769470215
],
[
5.61639,
3.41383,
11.071077769470214
],
[
12.359168169470214,
7.927197769470215,
4.51607
],
[
11.414347769470215,
7.925907769470215,
4.77917
],
[
0.349909,
7.030407769470215,
4.76071
],
[
5.52576,
9.042677769470215,
6.852677769470215
],
[
6.06624,
8.565177769470214,
6.14291
],
[
4.62052,
8.560617769470214,
6.9279877694702146
],
[
3.2052,
7.7087477694702145,
6.744257769470215
],
[
2.27358,
7.960507769470214,
6.933867769470215
],
[
3.38906,
7.542747769470215,
5.78121
],
[
11.512380769470214,
2.32179,
5.43829
],
[
11.967060769470216,
1.53515,
5.94997
],
[
10.516947769470216,
2.40806,
5.7096
],
[
1.53646,
5.43981,
1.78301
],
[
1.68843,
5.69926,
0.799638
],
[
2.11949,
4.59311,
2.0205
],
[
10.385037769470214,
7.306047769470215,
8.172407769470215
],
[
10.120947769470215,
7.636107769470215,
9.098437769470214
],
[
10.707597769470215,
6.323527769470215,
8.261337769470215
],
[
7.117117769470215,
7.465317769470214,
10.124457769470215
],
[
7.277527769470215,
7.141617769470215,
9.138367769470214
],
[
6.18501,
7.393937769470215,
10.479247769470215
],
[
3.05042,
0.526953,
6.504687769470215
],
[
3.75198,
0.0857434,
5.9168
],
[
3.38339,
0.785646,
7.434687769470215
],
[
7.851067769470215,
12.301638769470214,
6.752177769470215
],
[
7.152787769470215,
11.866176769470215,
7.307267769470215
],
[
8.458547769470215,
11.562022769470214,
6.489977769470215
],
[
2.05198,
2.96244,
5.65951
],
[
1.00259,
2.86869,
5.61719
],
[
2.45525,
2.08629,
6.00247
],
[
1.13936,
5.71113,
5.29676
],
[
1.3959,
4.72285,
5.40871
],
[
1.87134,
6.24011,
4.82605
],
[
0.132474,
4.37999,
9.744627769470215
],
[
0.792388,
4.31087,
8.977427769470214
],
[
0.5603,
4.90823,
10.513507769470214
],
[
7.358217769470214,
7.9955577694702145,
4.87088
],
[
7.189037769470215,
8.842667769470214,
4.27796
],
[
8.347097769470214,
7.786347769470215,
4.92633
],
[
0.475339,
8.442247769470214,
7.961297769470215
],
[
0.44933,
9.419497769470215,
7.737517769470215
],
[
11.994232769470214,
8.081217769470214,
8.242757769470215
],
[
2.58313,
2.31636,
11.967665769470214
],
[
2.04087,
2.08838,
11.171687769470214
],
[
2.71502,
1.46635,
0.101556
],
[
6.698647769470215,
11.412707769470215,
0.32331
],
[
6.263717769470214,
12.306433769470214,
0.492281
],
[
6.11747,
10.626857769470215,
0.642862
],
[
9.478887769470216,
1.14248,
10.143847769470215
],
[
9.351327769470215,
2.15442,
10.154937769470216
],
[
9.013827769470215,
0.780605,
9.285867769470215
],
[
0.166854,
0.959169,
3.12011
],
[
12.026829769470215,
1.38091,
3.85643
],
[
0.329866,
12.420599869470214,
3.40938
],
[
1.02943,
11.082287769470215,
4.41741
],
[
0.786538,
10.137227769470215,
4.73353
],
[
1.14015,
11.740039769470215,
5.20319
],
[
9.258257769470216,
4.67154,
7.348937769470215
],
[
9.309987769470215,
3.78967,
6.824487769470215
],
[
9.629157769470215,
4.47869,
8.291847769470214
],
[
5.56272,
0.0651318,
4.68767
],
[
5.63857,
12.056337769470215,
5.58856
],
[
6.09873,
0.900005,
4.56333
],
[
4.3795,
6.537417769470215,
10.792297769470215
],
[
4.14337,
6.390767769470215,
9.844917769470214
],
[
4.57441,
5.69201,
11.281987769470215
],
[
10.570607769470215,
4.85289,
4.36194
],
[
11.158747769470216,
4.17866,
4.77793
],
[
10.592167769470215,
4.82691,
3.35116
],
[
12.239674769470215,
1.70549,
10.477527769470214
],
[
11.281757769470214,
1.44123,
10.197557769470215
],
[
12.411928769470215,
2.68276,
10.221367769470215
],
[
2.98863,
3.22604,
2.85835
],
[
2.57589,
2.29002,
2.87311
],
[
2.99074,
3.61251,
3.8176
],
[
4.41604,
4.289,
5.77812
],
[
4.79665,
4.447,
6.726007769470215
],
[
3.50458,
3.7916,
5.83475
],
[
1.2671,
10.797327769470215,
0.796416
],
[
1.97844,
11.456365769470215,
1.09522
],
[
1.54541,
9.839087769470215,
0.993223
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3797666872811589557334362178479882371806346660601155531916007867180302556158122463642215079475378557968405555775613718876565275524985697284902466192425705 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.345862972734353, -0.3073924612281076, 0.7104740049226991], [0.5512061306510001, 0.5478670905946613, -0.11783906000385072], [-1.701926062378472, -0.48185817145493687, -0.5695665145452053], [0.31448727088547873, 0.6057062026355, -0.7421255028073955], [-1.2453188392976395, 0.574080723244749, 0.10965754458268938], [1.2663201003273128, -1.2255014197424863, 0.5161375372281284], [-2.0242171468813366, -0.8461431051858327, 2.008731806568109], [0.42509926055440206, 0.9428018101933521, -1.3178150362611079], [1.3612268934091685, -0.5264842249871209, -0.39652184772936605], [-1.81988090468038, 0.9238950379262912, -0.7070655822158389], [1.271241932098669, -0.2173160015472331, 0.5677495563846782], [0.7240599951779058, -0.40503249709893796, 0.3957126725676611], [1.3965123076149195, -2.22916916010567, 3.3845941028216187], [-1.3608149339216982, -0.0060291788736767426, -1.0628034406856395], [0.252683807650478, 2.0479503497752867, -1.8308693819566946], [-1.9939663112540396, -0.03069518813972972, 0.2760501497797968], [0.07125077838661054, -0.5487820742984113, -0.3225534376501484], [2.1729778860147126, 0.3339443342994867, -0.04349771817808098], [-1.78907934426457, -3.463824753301313, -4.1844893350193315], [0.7315923491751269, 3.480081975601591, 2.5316428250533813], [0.8446730602779122, -0.11235999882049494, 1.229078962659992], [-1.7726963659102224, -0.6898153207299749, 0.36512706565159847], [-0.29685063476452395, -0.5139606565680219, -0.021945342082485567], [1.5898167083829853, 1.6785224270744978, -0.6042231484806067], [-0.8000773616553312, 0.37457307987851096, -2.172761065231833], [0.43085802054767197, -1.0750928426592288, 1.284381271541145], [0.22513455897785478, 0.5098193796150303, 0.8155323470589562], [-1.9283259874452094, -0.1535975771578438, 0.8740002393701444], [1.6942722887428383, 0.36876531838831045, -0.8291226737298205], [0.10454881329649116, 0.0055294503332969066, 0.0709758496339198], [0.9985984704594691, -0.7835469451686258, 0.5258120805601956], [-0.23304895119450905, -0.3524113940188686, 0.3376758199728367], [-0.4733154326094988, 1.216451320265111, -1.1274160339836221], [-1.1494146706145394, -1.725941132290165, 1.1341981880720817], [0.07743363983119202, 0.9776839377429477, -0.19831729726823158], [1.1512099466967787, -0.14672739383153546, -0.7822200019774055], [-2.019338679266556, 0.4692825660479468, -0.8213691625340624], [1.0641954301117234, -0.18752265777181087, -0.35877204850541095], [0.9271863774103966, -0.17439589393474214, 1.2868053278937335], [0.3731633111482308, 1.5047839337534452, -0.8472402183472012], [0.17992916031381773, -0.15391110000988703, 0.14440784509629445], [-0.7867298742612915, -1.0184852726651437, 1.3928090086433436], [2.533867406285721, -2.2449493766836133, 0.1256723612477082], [-1.3123901802734717, 1.8271140459972282, -0.9076941890295621], [-1.1801425119641709, 0.2764451972462026, 0.9083706698721452], [0.1725724311507286, 1.4581371105248278, -0.9545448237940861], [-0.055396842742488024, -1.0540178625633767, 1.2098903233751883], [0.02416060002116171, -0.619123072680061, -0.26277291231940997], [-1.9521719371462567, 0.6889437011828007, 0.0803572512675343], [0.5678492939448027, 0.5240168044779562, 1.3522158216727116], [1.2504141276952991, -1.1912350632162676, -1.4960287105407857], [0.19978864310084943, -2.6717740970281674, 1.679766978368224], [-0.5282621554067298, 0.8491482412365376, -0.5218919608057407], [0.5277244398651896, 1.6799794627354456, -1.1344974007524549], [-2.4674768825681292, -0.6705963265355681, -4.3152322670954515], [2.4779840177064525, 0.7388558454015781, 4.217606541396291], [-0.11820115071125889, 0.20794023725397345, -0.2266197813405769], [-2.4577806571577745, 0.729441487008966, 0.7960271494311489], [0.22054619757056648, 0.1777696253163415, 0.5457379105067882], [2.058405447925719, -1.0328474813230577, -1.5628138480832174], [1.0880457162284285, -0.31773958262866575, 0.11304168336186694], [-0.9135310045046686, 0.21334167659705852, -0.016539045953864007], [-0.3424120531540486, -0.004412736573156199, -0.10042748385552451], [-0.22994364394211406, 2.8377590791534626, 0.15021473930336351], [0.9399701307689506, -1.3350913162409175, -0.6967665950290799], [-0.8525826824373431, -1.4391609556072458, 0.4474010126397843], [-1.803398188765908, 1.7677658613075506, -2.032985379340969], [1.403398535679161, -1.7214052415123335, 3.180821594656148], [0.33863763696568855, -0.03275411829395, -1.0868705475852236], [0.3092154903705554, 0.3421444963079757, -1.2177479085467284], [-0.7121261792882381, -0.5387389356354497, 0.7860360477560784], [0.7342895997141434, 0.11542237555787987, 0.6453930787336972], [-0.6051294593530414, -0.688432004135206, -1.8896364869482563], [0.7908451327203376, 0.8092055166145429, 1.9026674159992922], [-0.5083666803697402, -0.22153880311458715, -0.11686857017968373], [0.9023170336141596, 3.143610811898431, -0.8340791968264376], [-0.3334426110079044, -3.1995679195438784, 0.16596156548074373], [-0.19786631003984298, 0.41167501860322314, 1.1206252070638476], [-2.109215230185616, 1.58704573877779, 5.115019088901724], [1.2943073269813516, -2.7465902763684427, -2.887658214125267], [0.38467085737875817, 0.9981388103997656, -2.544608707869554], [1.4751401963182096, -0.5829617025114785, -0.9589983226744235], [-1.8404788790538982, 0.06498422411983772, 0.13335518886824754], [0.37214078433617276, 0.5924194250606665, 0.7653339994067784], [0.8878507509804635, 0.916726942844307, 1.5852851540208113], [-0.7843318364026483, -0.0390661181968143, -0.5863094153991324], [0.06418675728040825, -0.6519887669488805, -1.041229772789165], [0.3218409645576076, -1.1524371523278747, 1.1109723458100684], [0.4122951260422575, 0.4121940875574358, -0.030931436064754826], [-0.44252254502500377, 0.8104890956491875, -0.9386778789029909], [-0.5568998444094062, 2.6756335069634165, -0.009890063190248962], [0.158979068988904, 0.03667250348214177, 0.640978607594278], [0.4095792289159134, -2.766069455502304, -1.1835682803336611], [2.2341994022684655, -1.861037825686498, 0.6108145002801324], [-2.2552483638703724, 1.3431570493640212, 0.1749305739853221], [-0.2707384742408237, 0.5175989093047337, -1.261099055875583], [1.3691321791529418, -1.8406393264332288, 1.6092742054385591], [-0.092343104145093, -0.043568401753299575, -0.19584857583436974], [-1.4684534433742171, 1.4095302274189827, -1.8843460598460051], [1.0888175982154782, -0.5446451337610774, -2.3028795534532613], [-0.20209127981502586, 0.7165493232589725, 0.5233273143884005], [-0.4284452388757929, -0.15922364283199164, 1.18114856039673], [0.6803489253494717, 1.3648564733145654, -0.8949798183215296], [-1.9885631373446913, 0.2916360949362807, 0.8112089406483463], [1.7932900038680828, -1.1101484268351278, -0.4506316423046835], [-1.1403298798119037, -1.2903698615642665, 0.727923741528812], [1.2008402238978133, 1.8203665832340294, -0.3452831939609341], [0.1828935340573413, -0.2432668474084713, -0.11986459975750763], [2.4503480407206775, 0.24007741369231916, -0.6126661497659203], [-2.787166117676444, -1.2808080650392966, 0.9442675186856151], [0.1137862459302739, 0.7305863007425678, -0.09245411638592711], [2.989026266536921, 0.23788145280331927, -0.7880524810368542], [-3.341542168173137, -0.06068249978751563, 1.1695486485126962], [-0.15207853075299257, 0.08516069889143871, 0.26153269744134133], [-0.6512732583653795, -0.14227432859276373, 0.13152088504509005], [0.6271324323996162, 0.038983249293597894, -0.4260498028665442], [0.21775571409491198, 0.3732760579553279, 0.2764460645293341], [2.8326898092497483, -0.29721229183036635, 2.8943146121596564], [-3.1213780088220036, 0.8053764615888973, 0.38827918884743273], [-0.16374132066406136, -0.401017409841582, -2.7776216668141047], [0.3601427894947729, -1.2232681656788311, 1.4967138642146838], [-0.9482179933496728, 1.2227694778782092, -1.0223533554317075], [0.9227155328674289, -0.2945159085744814, -0.6778554863463616], [1.8165331917927263, -2.338863130579883, 0.038541672087186236], [-0.35105929961683435, -0.15353296456454582, 0.4176623077016477], [-1.7237642516300586, 2.41706605054873, -0.49676676848570633], [0.895422132718603, -2.479003075385984, 0.9678879747724682], [-0.10559085397900828, 0.6510000641789517, 0.03858716108743428], [-0.6068423435377867, 1.799252575397259, -0.5590767250695128], [2.839654092795826, -0.7168268538610578, -2.3102991606433854], [-1.2112823128012724, 0.5435957211719423, 2.286774105700999], [-1.96490365351692, -0.5266403359507938, 0.016263857016233806], [-0.48361441979625786, 0.47408731459654857, 0.007094289287492216], [0.2182804203894795, 0.046846731990432135, 0.07714656911466003], [0.3929139499022572, -0.46025848506451716, 0.07576325251989113], [0.0028301399968430896, 2.360497508295563, -0.42767639237970345], [-2.1171205159293893, -0.5551696145620307, 1.8394468121273935], [2.223792004690267, -1.4538483954394783, -1.1160112608041797], [-3.467189811851598, -0.4535370407952639, 0.03315805541245384], [3.187339227389495, 0.33520406304801453, -0.004139976028294245], [0.03401757635994331, 0.0876966347679931, -0.19368253621340717], [0.17731733716325565, -1.0648458924603608, -0.09692756277828947], [-0.1082781307620123, 0.992583861942402, 0.03283581636493886], [0.3610204800238676, -0.02412465113536035, -0.006026143382716435], [-0.09033968011128976, -0.063623890528054, 1.2425608789394167], [0.3781679684586471, 0.40147750354285155, -0.49679278697965185], [-0.2592690884680831, -0.13007382314015467, -0.44413135523396696], [-1.5141636008207968, 2.262811072777197, -1.6102672446241455], [0.16073575097179074, -2.0583750930161155, 1.4055580706766369], [0.8538922799659331, -0.20168495766791036, 0.28866781841866535], [-0.2974772468270447, -1.603849349450923, 0.814296468596545], [-0.37478166147164066, 1.1748000478740288, -0.17152778861881693], [0.8243439436751643, 0.3919109369606583, -0.6772787430639031], [1.6350151687819703, -1.043705866129645, 2.60220064421791], [-1.2420101541509039, -0.440805324424601, -1.895759505856763], [-0.2158806479645732, 1.465751856419543, -0.6311306076359076], [-0.2750133127960688, -1.8138923146572585, -0.14553227767630567], [-0.2688521334297752, 0.815948642962084, 0.33536060765325326], [0.6179218855429105, 1.044182871851979, -0.19428573163137694], [-1.2759859708280645, 0.04526090478445412, -2.5727216905776626], [0.288650472756035, -0.13438768943631801, 0.4001765788455768], [1.2089449847618354, 0.2258023669891225, 2.166247768914144], [-0.8893815057075902, -1.3579051990154603, 1.7734032016624084], [0.615276671991785, 0.15996126713534647, -0.9018617099701134], [0.3075654842128452, 1.3189251586694488, -0.7975362220799878], [0.4955005351136922, -0.6137979542525493, 0.27159751818259087], [0.027659740543578375, 0.7245109824062943, -0.25995424214198115], [-0.5947567531001036, -0.628923372066198, -0.5343678286526063], [0.7745402098478265, -1.6780801126774245, 0.9095198200214045], [-0.36630006608697463, 1.0090188772846405, -0.18092783683975905], [-0.5804595906770532, 0.4634067228319223, -0.5926058909339426], [-1.4289270146553503, -1.3886417131964066, -0.531679250944905], [0.6023194620069278, 0.20719003734521166, 0.40981686449394894], [1.0461602773918368, 1.4354619930513275, 0.27203592980557245], [-0.12083639050637193, 3.3982494757273467, 1.8420876892628615], [-0.428477328351659, -0.7377543958245522, -2.5877733893251325], [0.5963612268934092, -2.3970578287046433, 0.729961856887876], [-1.9987753962182984, 2.409499005226248, -0.43740123813339854], [1.6375042713694226, -2.0215849425771837, 0.996490972449884], [0.2216758338493668, -0.09537339140661182, -0.5859148015742923], [-1.198463868117458, 0.41587613809228935, -0.49810238450824174], [0.952675828645668, -0.003711382050361397, 0.4945161687594209], [0.017679523271808266, -0.28723116391130815, 0.09874408729725087], [-0.5238520206829681, 0.018980968338962, 1.8900397736044112], [0.2701040566301194, 0.6133643126867911, -0.3577061575367771], [0.11386169956271586, -0.6115126632010033, -1.6639043698927865], [-0.6157666869610919, -0.5704684890019827, 1.2141616927979073], [-0.6494216088795917, -0.03968388397139353, -1.105664573045187], [1.3691885525564904, 0.8385240228754599, -0.1414443386359024], [-0.1286436732562839, -0.49685783321451554, -0.430454300249951], [0.2227647078209858, 0.5072912492866596, 0.06854225316688435], [-0.12915580394544443, 0.028192555935425568, 0.12503490814604354]] | null | [] | null | null | null | -26.160447 | null | 5.755947 | 1.844618 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 9291018875268021515863539179397894030893325052793206609538503444225862990077401866518298830363935676463273417508386741316868563703182785972701851539086963 | PO_9291018875268021515863539 | null | null | null | [
"water_90k_train_30474"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 11506840131835130695734092949278859442707236702444274402533421405364621882437933550929924817217172750868266895246766335413555613726196078232316388125513123 | CO_1150684013183513069573409 | 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
]
]
| [
[
3.20866482,
3.19353611,
2.8433242400000003
],
[
3.23964623,
4.69404321,
3.3780256300000002
],
[
3.60198508,
2.3150540900000003,
3.83827346
],
[
2.27388503,
2.73716477,
2.55203376
],
[
3.8625057000000003,
3.06782589,
1.94425109
],
[
2.72309348,
4.65105989,
4.3869144900000006
],
[
4.26049039,
4.98404772,
3.6290907700000004
],
[
2.7588358900000003,
5.3594796,
2.63049845
],
[
4.42798415,
2.78418682,
4.11879229
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1670975762164276935738481663943743706978839397519410641956542229887436845711316200681691459209273755335061332266867900125096718351074128353923271319511299 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.16180680716653398, 1.150791516409864, -1.0435423070468488], [-1.3603999711845178, -1.8356564676121785, 0.15856083109574287], [2.0028152353242685, 0.04176619210126224, 1.5082588811744053], [-1.1404015930039737, 0.7652723584420472, -0.4069080002901062], [-0.04986703238218392, 0.36486531022717617, 0.13767498506538445], [-5.853856845595849E-4, 0.40340502611389506, -1.0725120934827141], [0.3958290819634597, 0.17899268047294684, -0.4038350229439752], [0.25235413965513354, 0.0491793374518441, 0.5838306960228997], [-0.26009308260394826, -1.1187217528269093, 0.5424500010797675]] | null | [] | null | null | null | -4,214.982573 | null | 2.50756 | 1.314714 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 10133738495952543392623925880456513620238931361646752553893707487817501873342317604583960012908989353663363336750939338722044028677749201900574588537981318 | PO_1013373849595254339262392 | null | null | null | [
"ethanol_10k_train_6066"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 4921511966044088723522189996663429271224850254804902457152958707312894047640933005498258446344889835889578179574847427635118999380613801012369481868711210 | CO_4921511966044088723522189 | 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
]
]
| [
[
6.54705658,
4.791976109999999,
5.091016209999999
],
[
5.019747349999999,
4.73487283,
4.916668639999999
],
[
4.283473079999999,
5.88654606,
4.78356758
],
[
4.805253759999999,
7.0765039199999995,
4.53179044
],
[
2.8837633099999995,
5.79793238,
4.89926236
],
[
2.3999164799999995,
4.487981359999999,
4.840290639999999
],
[
3.2076208699999995,
3.3217197999999994,
4.9130805099999995
],
[
4.524881209999999,
3.4192151499999994,
5.06753246
],
[
7.24581386,
5.82258608,
5.01949449
],
[
7.1382809,
3.5224527099999996,
5.156903519999999
],
[
5.801446199999999,
7.062119859999999,
4.70046171
],
[
2.3506113799999997,
6.742240519999999,
4.85083095
],
[
1.3452513399999995,
4.296879389999999,
4.821177939999999
],
[
2.6564980799999995,
2.3868922899999996,
4.81184082
],
[
5.18458171,
2.5815380099999996,
5.283154369999999
],
[
8.05171646,
3.6729327299999994,
4.795137479999999
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13170438671697546312997621101567072463172136730348055333048680632218777382927937719287251997943879223481622306916121524401353051630619974931017939473544324 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.430364145416085, 0.5424196281467075, -1.2315132439664895], [4.474257584141781, -1.8848828858996345, 1.494471159013645], [-1.0290892719422495, 0.23308893781341147, 0.17402822727289202], [1.4518954211286825, 1.3547955381499894, 0.2904866101966523], [0.6487234636973986, -1.0952137185302506, -0.7818397284733051], [-0.15058269997141305, 0.29840030824275215, 0.40678787722044984], [-3.250824191259963, -0.14332289841508375, -0.39260012447156517], [1.1428383113275113, 0.9237804641804583, -0.08845074129164991], [-0.8422155838943989, -0.9101408294661529, 0.19098167469806343], [0.3421739223536007, 1.2601583732485448, -0.4577382032322213], [-0.7270069337219885, -0.32972019413935394, -0.24133086919632404], [-0.534633158875804, -0.1635410883583187, 0.03996163602952887], [-0.7767480229312896, 0.1279851100123551, -0.089124019765095], [0.1895886376420982, -0.22603505261030285, 0.28421150042173354], [-0.021574654063223345, 0.09786783082747877, -0.22984668572038733], [-0.4864386782146622, -0.08563952320259104, 0.6315149312640679]] | null | [] | null | null | null | -13,487.89115 | null | 5.079883 | 1.414147 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:28 | 11367890772311535347154399549117915478698020457189943446217980244689382490740015336453309816577094047837492245902236888718060701686016058612945843605298423 | PO_1136789077231153534715439 | null | null | null | [
"salicylic_acid_10k_train_958"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 1246018520237156947290371986365393915002582941654750164089260442190377949309744305972751683460701307396529280064245118765375370541978714595834721722843332 | CO_1246018520237156947290371 | 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
]
]
| [
[
5.38858955,
4.02710764,
3.66863357
],
[
5.10281872,
2.70020656,
3.8891772099999997
],
[
3.83454419,
2.21419929,
3.90148406
],
[
2.7602185599999998,
2.99156599,
3.85669878
],
[
3.08947667,
4.29721016,
3.6739096499999997
],
[
4.3211404799999995,
4.99268668,
3.6106823699999997
],
[
1.62308657,
2.6146344,
3.89388582
],
[
4.40160615,
6.2761089,
3.62963802
],
[
5.88563833,
1.9715383699999998,
4.0981120099999995
],
[
3.6363179,
1.3547494199999996,
4.32659149
],
[
2.20866653,
4.94623782,
3.56451015
],
[
6.483707969999999,
4.27541106,
3.7362428899999998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1061244647388349087430759534776105897044774619921218530315425283803159456631017568934718460660920518969184470691892090202347357733806610924257568497591779 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.9180361603322997, -0.9562800739916245, 0.47639751846009093], [0.8646244014576645, 0.9662676009989654, -0.10418448874901597], [1.935201725708422, -0.8710691180694653, 0.15606818622042357], [-0.5087205273541311, 1.9103565727559197, -0.8709145155221891], [-2.510032227620401, 4.404814533939205, -0.8029467047102372], [0.21247434085245354, 2.621572173952271, 0.5838269737563401], [-2.2189029637239703, -1.075840613814992, 0.423448081391274], [-0.40214313034154137, -3.7262187106111244, -0.3386067877719786], [0.0019751821492943, 0.014732526649788647, -0.12402710298103843], [-0.09004282643089852, -2.037207158798351, 0.4844201443676059], [2.0471222574246313, -1.4898971418964306, 0.36867435127707415], [-1.2495923924536627, 0.23876940888323847, -0.2521556557393492]] | null | [] | null | null | null | -11,279.403731 | null | 5.13297 | 2.329439 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 12472689896417231905907010017975718176422114038967623062970508375696878719476392771826369073449316605913793750474870544223107317451029028719573907015004593 | PO_1247268989641723190590701 | null | null | null | [
"uracil_10k_test_2830"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 2879377496816412645802937613315265594982777865531003608609719224973239520164042505672164702673258774427317313647406173932997618336240761215204233849775861 | CO_2879377496816412645802937 | 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
]
]
| [
[
0.210125,
12.305153769470214,
1.59499
],
[
0.183382,
0.612613,
2.24245
],
[
11.702984769470214,
11.896696769470214,
1.39011
],
[
9.508847769470215,
4.33144,
1.15701
],
[
9.873827769470214,
3.42979,
0.870234
],
[
10.178587769470216,
4.89196,
1.69432
],
[
4.78655,
12.421666969470214,
2.06698
],
[
4.24857,
12.363032869470215,
2.91981
],
[
4.15622,
0.121459,
1.29603
],
[
6.917117769470215,
4.9081,
2.74439
],
[
7.581077769470215,
4.74784,
2.05555
],
[
7.311697769470215,
4.82228,
3.67336
],
[
11.525916769470214,
6.966997769470215,
7.8780877694702145
],
[
11.042257769470215,
7.874307769470215,
7.790957769470215
],
[
11.695991769470215,
6.557997769470215,
6.948127769470215
],
[
4.18582,
3.50767,
4.26909
],
[
3.98455,
3.8008,
3.29598
],
[
5.18277,
3.47223,
4.48252
],
[
6.9658777694702145,
9.883627769470214,
3.32035
],
[
6.526467769470215,
9.117977769470215,
2.82131
],
[
6.954267769470214,
10.758927769470215,
2.79604
],
[
4.14499,
5.84595,
2.32917
],
[
4.8984,
5.51266,
2.87426
],
[
4.00839,
5.38562,
1.42202
],
[
4.47017,
3.05242,
9.310177769470215
],
[
4.15978,
2.09753,
9.010977769470214
],
[
4.88526,
2.92976,
10.209387769470215
],
[
5.76679,
0.0220353,
6.1355
],
[
5.67281,
0.758629,
5.47635
],
[
5.19705,
11.644035769470214,
5.92616
],
[
10.051967769470215,
4.59561,
9.164517769470216
],
[
10.665867769470214,
5.19556,
8.638167769470215
],
[
10.313467769470215,
3.62691,
8.976407769470214
],
[
2.05809,
9.256827769470215,
7.780687769470215
],
[
2.1081,
8.297687769470215,
8.148397769470215
],
[
1.48317,
9.874847769470215,
8.372097769470216
],
[
4.02563,
4.75911,
12.363108569470215
],
[
4.28521,
3.84148,
11.999847769470215
],
[
4.73675,
5.49257,
12.273417769470214
],
[
3.94189,
0.409426,
8.521907769470214
],
[
4.6153,
0.198287,
7.7860277694702145
],
[
3.87276,
12.107865769470214,
9.205227769470214
],
[
6.307347769470215,
9.385367769470214,
8.276177769470216
],
[
5.68057,
9.867837769470215,
7.592477769470215
],
[
6.550207769470215,
10.105457769470215,
9.003107769470216
],
[
1.18149,
9.919517769470215,
5.15216
],
[
1.45022,
9.883167769470216,
6.12896
],
[
1.71465,
9.181177769470215,
4.70099
],
[
0.289979,
3.51002,
6.702487769470215
],
[
0.295914,
3.19527,
7.660887769470214
],
[
1.19137,
3.81004,
6.320457769470215
],
[
0.106485,
2.00341,
3.54827
],
[
0.509677,
2.46452,
2.73521
],
[
11.956067769470215,
2.63062,
4.05394
],
[
2.99178,
0.762969,
0.150333
],
[
2.82244,
12.422537269470215,
11.921669769470215
],
[
2.20436,
0.736304,
0.8132
],
[
6.682427769470215,
11.009647769470215,
10.302677769470215
],
[
6.756467769470214,
10.245837769470215,
10.980177769470215
],
[
7.015027769470215,
11.913527769470214,
10.669037769470215
],
[
4.9616,
7.236347769470215,
9.205267769470215
],
[
4.73006,
6.372817769470215,
8.761457769470216
],
[
5.45054,
7.853247769470215,
8.550307769470216
],
[
10.234087769470214,
10.377737769470215,
10.132207769470215
],
[
10.479787769470216,
9.645157769470215,
10.813417769470215
],
[
10.009887769470215,
10.053057769470215,
9.216397769470214
],
[
1.07559,
0.306363,
5.62496
],
[
0.962304,
11.896565769470214,
5.01333
],
[
0.774741,
1.1821,
5.10302
],
[
8.643827769470215,
6.711227769470215,
4.38578
],
[
7.8374777694702145,
6.723957769470215,
4.93428
],
[
9.438667769470214,
7.144107769470215,
4.81828
],
[
12.007914769470215,
5.26092,
2.20383
],
[
0.0544178,
4.40273,
1.88234
],
[
12.088833769470215,
5.50208,
3.21047
],
[
9.065197769470215,
0.262854,
10.930417769470214
],
[
9.368847769470214,
0.802749,
10.109427769470216
],
[
9.385097769470214,
11.774694769470216,
10.772017769470215
],
[
1.46524,
4.72693,
11.350687769470214
],
[
2.47868,
4.76139,
11.509852769470214
],
[
1.00385,
5.42996,
11.928431769470215
],
[
0.2988,
0.717793,
8.335317769470215
],
[
0.620679,
0.497264,
7.401727769470215
],
[
0.939078,
1.36675,
8.788407769470215
],
[
2.58262,
4.74884,
5.99056
],
[
3.05849,
4.14782,
5.31595
],
[
3.31721,
4.95727,
6.676477769470215
],
[
9.099837769470215,
10.160977769470215,
5.01715
],
[
9.856477769470215,
9.534337769470214,
4.72897
],
[
8.309297769470215,
10.058647769470214,
4.37692
],
[
5.95689,
6.720247769470215,
11.523797769470216
],
[
6.852227769470215,
6.23347,
11.481123769470216
],
[
5.55412,
6.962247769470215,
10.601097769470215
],
[
3.4791,
0.937635,
4.33137
],
[
3.76718,
1.90659,
4.27388
],
[
2.66528,
0.733808,
4.88321
],
[
6.854587769470215,
4.26532,
5.63953
],
[
7.302067769470215,
4.75462,
6.420437769470215
],
[
7.473107769470215,
3.48458,
5.25644
],
[
7.607657769470215,
2.44869,
12.286742769470214
],
[
8.157817769470215,
1.72201,
11.909619769470215
],
[
7.8234477694702145,
3.39612,
11.930170769470214
],
[
4.81281,
4.94851,
7.466147769470215
],
[
4.64831,
4.25623,
8.158627769470215
],
[
5.54812,
4.72087,
6.780937769470214
],
[
12.297265769470215,
5.62138,
4.99538
],
[
0.624761,
5.25811,
5.54537
],
[
11.475704769470214,
5.05486,
5.13436
],
[
9.206457769470216,
9.074887769470216,
7.8327377694702145
],
[
9.469277769470215,
9.611697769470215,
7.008137769470215
],
[
8.233767769470216,
9.273757769470215,
8.132927769470214
],
[
10.037377769470215,
11.918889769470216,
1.1469
],
[
9.289197769470215,
11.702005769470215,
0.480618
],
[
9.671077769470216,
11.786673769470214,
2.12007
],
[
7.873387769470215,
1.41908,
2.51952
],
[
7.540677769470215,
0.666063,
1.92509
],
[
8.115997769470216,
2.15117,
1.7848
],
[
1.50386,
6.643047769470215,
8.930797769470214
],
[
1.28687,
5.95858,
9.693897769470215
],
[
0.665308,
6.874927769470215,
8.467047769470215
],
[
8.338467769470215,
0.10278,
6.958337769470215
],
[
8.846057769470214,
11.782113769470214,
6.529817769470215
],
[
7.370067769470215,
12.352209969470215,
6.8962477694702145
],
[
3.05074,
8.308097769470216,
11.300167769470216
],
[
4.04242,
8.110177769470216,
11.045567769470214
],
[
2.47773,
7.915347769470215,
10.540197769470215
],
[
8.458217769470215,
6.1224,
7.552557769470215
],
[
8.366227769470214,
7.067237769470215,
7.882947769470215
],
[
8.958837769470215,
5.56241,
8.164717769470215
],
[
10.882737769470214,
2.30407,
0.264023
],
[
10.539507769470214,
1.41807,
0.684898
],
[
11.240977769470215,
2.15545,
11.782776769470214
],
[
0.784174,
2.99671,
1.25474
],
[
12.294061769470215,
2.67697,
0.92847
],
[
1.39977,
2.95833,
0.432714
],
[
7.180337769470214,
9.182637769470215,
12.356426469470215
],
[
6.547087769470215,
8.470947769470214,
12.017919769470215
],
[
7.947417769470215,
8.768457769470215,
0.42653
],
[
11.071017769470215,
8.320647769470215,
11.633720769470214
],
[
12.078593769470215,
8.046507769470214,
11.689168769470214
],
[
10.611877769470215,
7.801867769470215,
12.321649769470215
],
[
7.061967769470215,
11.731609769470214,
0.971441
],
[
6.10969,
12.091003769470214,
1.18311
],
[
7.032337769470215,
10.750327769470214,
0.696137
],
[
8.055157769470215,
2.08201,
5.10417
],
[
7.893787769470215,
1.35756,
5.80212
],
[
7.980247769470215,
1.74953,
4.10745
],
[
4.18202,
10.147827769470215,
6.250427769470215
],
[
3.5092,
9.711537769470215,
6.851367769470214
],
[
4.09096,
9.685427769470214,
5.38562
],
[
8.248677769470214,
5.2202,
11.274137769470215
],
[
8.798987769470216,
5.03468,
10.452377769470214
],
[
8.869907769470215,
5.38223,
12.088446769470215
],
[
10.160857769470216,
1.66632,
8.490087769470215
],
[
9.556987769470215,
1.45373,
7.750497769470215
],
[
11.087067769470215,
1.26361,
8.294547769470215
],
[
2.3389,
7.762667769470215,
4.36985
],
[
2.28442,
6.803077769470215,
4.71403
],
[
2.33202,
7.879087769470215,
3.3647
],
[
1.65182,
2.63346,
9.667467769470214
],
[
2.59472,
2.72307,
9.319567769470215
],
[
1.56302,
3.34461,
10.386637769470216
],
[
0.922932,
9.527937769470215,
1.06243
],
[
1.857,
9.199307769470215,
1.19716
],
[
0.735727,
10.513167769470215,
1.06458
],
[
11.334167769470215,
8.235837769470216,
5.05692
],
[
11.638620769470215,
7.2816877694702145,
4.82353
],
[
12.142374769470214,
8.825067769470214,
5.19411
],
[
2.86798,
11.015967769470215,
10.890827769470215
],
[
3.22844,
10.098227769470215,
11.133537769470214
],
[
1.88488,
10.914247769470215,
10.608067769470214
],
[
10.626967769470214,
3.49823,
4.94971
],
[
9.671187769470215,
3.14676,
4.9489
],
[
11.146867769470214,
3.11349,
5.72083
],
[
8.864247769470214,
7.8764677694702145,
1.57235
],
[
9.792687769470215,
8.162677769470214,
1.87899
],
[
8.421547769470216,
7.319347769470215,
2.29363
],
[
11.089777769470215,
8.886107769470215,
2.37098
],
[
11.982337769470215,
9.034317769470215,
1.90827
],
[
11.247117769470215,
8.906767769470214,
3.37512
],
[
4.94109,
2.28303,
11.840366769470215
],
[
5.8959,
2.06609,
12.138106769470214
],
[
4.26904,
1.48649,
11.972595769470216
],
[
3.32139,
8.264237769470215,
1.44455
],
[
3.1931,
8.192097769470216,
0.422609
],
[
3.61051,
7.317897769470215,
1.79318
],
[
0.574699,
6.780787769470215,
0.343195
],
[
1.20273,
7.524797769470215,
0.673296
],
[
0.324342,
6.074387769470214,
1.0469
],
[
0.549304,
10.830247769470216,
9.487237769470216
],
[
12.091657769470215,
10.730817769470216,
9.974797769470214
],
[
0.595846,
11.815436769470216,
9.240777769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12377627220369007557345742090958536597464979092251621474092081767856543807830724577032004078553342109414537344473921005756754641169473631015833959573884523 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.7166872212768836, -3.2200748291885875, -2.514787177392357], [-0.37366720264764197, 1.718356741305053, 1.825617982595362], [2.2790899771557624, 1.5007900949328117, 0.672738515870414], [-0.7386260153717262, 1.6848882852598293, 0.9160634712486969], [0.759258681070505, -0.4320483666456784, -0.2602139934398704], [-0.0713674279677995, -0.5890370208477519, -0.3946034174424514], [0.7241250414127695, -0.49751696839446813, 0.020001457035660947], [-0.17499778842801464, 0.2778588687505746, 0.9811617431003291], [-0.7034099838164968, 0.44423976562540657, -1.0233550674486092], [-3.307826536435431, 0.5818819350127403, 2.706968446505109], [3.0196413610794552, -0.7051532229108449, -3.0272691162211434], [0.12375956830114845, 0.13757452130307557, 0.2539647848357279], [-0.3975092495745976, 0.49629409917902984, -1.6760810250592788], [0.3722934261673197, -1.2013085567888322, 0.3043270489997624], [-0.26891110868271834, 0.5767953194463958, 1.169873879687015], [-0.3857983254497297, 0.211139644726138, -1.6051459377325403], [0.6223537023449601, -0.3998114526472083, 1.6125958998322674], [-0.01770372047117758, 0.31549635480899824, -0.1730464013821024], [0.215344666989296, 0.4056695165590368, 0.11038172599750569], [-0.039078043339872644, 0.060587532284614574, -0.13743618964359866], [-0.17477186117225457, -0.36511188819679696, 0.012586619902760216], [-3.0719385339099032, 1.4653268876851, -1.2584408330774848], [2.54348557621424, -1.099784393413505, 0.9285870396677958], [0.5557940584167226, -0.3400738578314799, 0.3612173532947219], [-1.9469812476041304, -2.7047005011161933, -2.4193339959376456], [0.9129369155595798, 2.083795161600866, 0.1237018939729026], [0.9546142064446075, 0.12850577523837278, 2.013441153972243], [0.5341119801288089, -1.4969697127384811, 2.004924433620751], [-0.6129003162114298, 1.2381550806313126, -1.6050939007446492], [-0.23872401836558757, 0.0992219603027165, -0.18716316891379728], [-0.04647943758423487, -1.024144295098289, -0.018245121966026786], [0.5850388456114607, 1.0462643513676189, -0.18256656831675952], [-0.515487074879491, -0.04709564224917738, 0.3149651438909443], [-0.2547349322565146, -0.3213830390641668, 0.3322318837563073], [-0.17825270202059623, 0.7609368739299894, -0.14850012055235529], [0.3780244331003811, -0.5270913231791824, -0.16918525688059072], [-0.86957709539941, 1.008433461170867, 0.18173137466110914], [0.8436496661827226, -0.20211382917644527, 0.08862636228497882], [0.26176599660371924, -0.6795163335432158, -0.5207124557468782], [0.22293079254067125, 0.6522749703822811, -0.16520225909910097], [-0.15252734977355237, -0.06406924041608776, 0.039441174787038624], [-0.08707262455486693, -0.3606262998405933, 0.22190783208704745], [-0.841360038715519, 3.7074922855165453, -0.5203698789099291], [1.40808186458935, -1.6684576063332481, 1.2828765353079636], [-0.5195286142723582, -1.9618031163217482, -1.181230952294224], [-0.4913852766546461, 0.37801359206123714, 0.2258825906787878], [-0.09866733274011166, 0.41801876106870095, 0.7003398015309282], [0.1833978591983182, -0.5142555328327375, -0.5994053906850322], [-0.7109640198920059, -0.18437311907970852, -0.8710905044639063], [0.6927987747023918, -0.11225896033567327, 0.6445908418370444], [0.22081895811542845, -0.11922454480644842, 0.846815249612758], [0.9441764539568058, -1.4478511325850414, 0.08196389326866871], [0.24623208843512634, 0.20513023990785983, -0.46014140184176244], [-1.2765887326044687, 1.0865019522543289, 0.7635343869088815], [-2.401251142645526, -2.763190075505669, -0.49527504149949786], [0.9102873655927968, 1.570862235543691, 0.9182099969992003], [0.9764784141901397, 0.43463460494386075, -0.501757982907584], [0.13367434906064563, 0.872538867293539, 0.21720108653230716], [0.30176509462926243, 0.5157385869876309, 0.14919004428347668], [-0.1777279957260287, -1.2831193745847882, -0.24035971435162778], [0.23477744647562152, 1.5828003878490164, 0.5499095423693828], [-0.4491572609811053, -1.6990423459661792, -1.0910421794478182], [-0.02901166148898637, 0.1408164256486844, 0.4235598329959602], [0.7576585436928569, 1.417882163975487, 2.3552374361029154], [-0.19595525165954628, -0.2417616775337243, -0.7037438878221306], [-0.5063242285950187, -1.3447918780669301, -1.5566864927590534], [-1.5392324197372826, 1.0089928587906951, -3.961016490521463], [0.4176271827348212, 2.4203010166292867, 2.237265248138377], [0.9633694296572671, -3.4366137450499816, 1.7754890175937055], [2.1987448678520694, -0.5923283603318572, -2.987356746508752], [-2.7765072079901056, 0.15629396041372876, 2.278599962186455], [0.6642217955189215, 0.5527412217937843, 0.7182622074437177], [0.395393512375263, -0.5578755379323623, 0.7073084214926636], [-0.5333747894670198, 1.1154908909252697, 1.1226112854350205], [0.21618463070216978, -0.9610798021900634, -1.44057029069596], [-0.22774941761937717, 2.7266817920844804, -1.0316939947581407], [-0.46499818737825516, -0.08105107777274753, 0.8104370586612964], [0.6548551376985428, -2.3144447740120344, -0.06730333921351296], [0.7700520196422284, -0.29095874681056627, -0.29277180219700166], [-0.37639394081313, 0.04850107456379995, 0.15337164990208374], [-0.17677788705545236, 0.3135865973533988, -0.06372579629600719], [-0.5512104670666577, 0.29133861682217055, 0.28579104027142493], [0.3497479675219813, -0.2879987094827003, -1.0038195149111988], [0.25038594099352485, 0.4073117171685634, 0.42427360701319833], [0.5227592439372573, -0.2613518689084201, 0.2039884616652183], [-0.22221745216499889, 0.027710650063398394, -0.5633957950644651], [-0.5810666888691148, 0.44120427466509865, 0.13845264547373606], [0.691705997956681, -0.4483159963435343, -0.10134203391770871], [-0.41692164790733255, 0.4159121303422473, 0.4198378874370569], [-0.27038071994907314, 0.05574245507039737, 0.10547377075625354], [-1.0042314743986693, 0.7058643950786886, 0.36814260909988156], [0.24165543535011352, -0.2902644866637873, -0.48071335772133494], [0.8192616645244774, -0.5815176760975034, 0.39551449837210956], [1.3752551980614487, -1.5295752220678456, -1.2496292364612767], [-0.33383809211587595, 0.9659322513108984, 0.3806913287297945], [-1.1088908662944288, 0.199886212453145, 1.001074563799949], [1.9716988168523522, -1.6629633676950908, -0.8421059022086231], [0.10500240237427429, -0.2070439001375511, -0.49855770815228795], [-2.316951222262117, 2.421493530935122, 1.7938103737469926], [-1.6394903497405955, 3.216666406481727, 1.0844725097265804], [1.8892115182138132, -2.004820359644969, -1.5016313595703825], [-0.03699422215977784, -1.3904153072003578, 0.3115402428045855], [0.7051402136638723, 2.668452402634459, -2.6275036295799055], [0.035438663135089754, -2.380202181043619, 1.9017177409702815], [-0.6850279178440035, -0.23518897232152616, 0.7893447329028139], [0.5786469689321836, 1.7559534650562953, -0.5290210281468067], [0.43928757894444703, -0.1449008955565616, 0.16085240055297972], [-1.0342438071647995, -1.112182205778534, -0.030745230376418225], [-1.2390223637628293, 0.4716329033343567, 0.5609674022962188], [-0.3222841462378125, -0.16519055077682548, -0.1409369780039652], [1.396612045175044, -0.36931907866778374, -0.6707350918366107], [-1.7082615656542004, -0.45753087961589767, 2.672381195220229], [0.5909797350623489, 0.2869345530803295, 0.2175250167819286], [1.1559800039201198, 0.38253994272462194, -2.758298598643916], [1.3461058120111775, 3.382412885745855, -4.124508033643647], [-0.3996410315118653, -1.0281424703345805, 0.5525417466735355], [-0.9812484714134807, -2.34407116578464, 3.631101987292568], [2.211823497475339, -2.465482131365641, 4.0235259222255175], [0.8861595488740064, 1.759968985955217, -2.038284479274535], [-2.8850910560559777, 0.7654944467861089, -1.5650774570564758], [2.708924169966679, 0.38517474887816927, 0.20012601623900936], [0.36830826017800117, -0.22608596857312843, -0.27621493357478494], [-3.017212968311209, -0.294753544152517, -0.09683086070912537], [1.9929255714962195, -1.3847259298576096, -2.241016247682186], [-2.065877092103734, 0.511892186299355, 0.7315880127594694], [0.198443920605433, 0.5068445984739286, 0.9790065445185104], [-2.7217642967287814, 1.5185650627132432, -3.6617344274977324], [0.11968203665832342, 0.9638030712230253, 0.37600192883768446], [2.318928627801975, -2.546924353830703, 3.0571556929332036], [-0.7963480441898101, -1.889627814116941, 1.9475753365492192], [0.510404795728804, 1.2647850091845283, -0.8986787808774477], [0.22495806686059117, -0.26704948544091806, -1.2905866823471457], [-0.5472166282460239, -0.4868320402141842, -2.0535096346483077], [0.8671920667877394, 0.5202484592715169, 0.6944813039775339], [-0.11583910510257357, 0.345843025222328, 1.0980324814878415], [-0.7608067814602619, 1.3775838532695708, -0.5225294139074054], [-0.26121527181520626, -0.8577646991481545, -0.06569929906177312], [0.8458005283488838, -0.6792734942663913, 0.6807695576682573], [4.302630643194516, 0.8996371287377734, -2.185427735367633], [-2.4835433025794735, 0.8237975553023088, -0.24233755353305128], [-2.16392345012168, -1.5801595107135487, 2.421710351718001], [-1.0085418715623065, 0.5741804608048734, 0.338453772941807], [1.228111941968351, -0.5918209996999201, 0.03589971084780395], [0.054345695587089966, -0.18364980494802371, -0.308984793057572], [0.3284058642216221, -0.07795661155949649, -2.6728365188642753], [0.2130454994076456, -0.44606539661724887, -0.10396079533332293], [0.10284893835871871, 0.3955184011462014, 2.2976281540919286], [1.206755094854756, 1.1561447877151079, 1.1606936877399123], [-1.2049294638629138, -0.19767941052500115, 1.6207310156058925], [0.18953648920319227, -0.9318740427362435, -2.7003337305490076], [0.36707931998064225, 0.5640982944009936, 2.2018063773063226], [0.7437906864199073, -0.27291969131658783, -1.1059941406351634], [-1.1188386038129234, -0.4907044593964056, -1.1213493884786638], [3.1111310586231355, 0.7657156039846457, 2.4111164882665266], [-2.644697517662221, -0.9896394357109033, -2.5400988355856677], [-0.43968652918494466, 0.20201669346571544, 0.526202357969378], [0.010261086913911742, -0.02400487933489791, 0.7964694638282225], [0.16129688315788196, 0.20167281570406914, -0.5775672014334456], [0.26730880309724153, -0.5445670782792409, -0.5234053698702371], [-0.06180302959343502, -0.007083708433287714, -0.12973341451103443], [0.6758650715595312, -0.24403049020577158, -0.5194288767122337], [-0.7554686537857777, 0.4098936190510882, 0.4385243697887125], [-2.595643983743645, -1.8384797914357525, -0.344793612633193], [2.2436050878297626, 0.5089217415739108, 0.4351853297323738], [0.6779031869185951, 1.6962453578670387, 0.22072138876313283], [-0.5078983474787212, -1.2287320494073855, -0.5461238515003131], [-0.173667809745834, 0.5490856233944421, 0.2695767484861573], [0.812093569442493, 0.8325397692679957, 0.25961556807912395], [-0.8307488296014139, 0.4065645527507619, 0.09460801404304846], [0.13543970387484758, -0.3039649582923542, 0.07442069823230352], [0.6900451507598268, 0.181647248197352, -0.2078587126396109], [-0.899402962292264, 0.15543795196292193, -0.8409827705533093], [-0.09534607198796904, -0.09807844749381193, -0.08715154731983493], [0.7649784133228564, -0.20434838416479764, 0.9975360486233614], [-0.7895225259447749, -0.5097239784705635, -0.5486346361660535], [0.5504515943265806, 0.5522381975775047, 0.11281965888019871], [-0.11302390405767086, -0.22275907048063096, 0.2960124056179132], [0.4097678629970183, 0.04208742907792192, 0.8124404826950996], [0.24199974675332558, 0.18104405277938226, -0.8090971062231034], [-0.3199789076742415, -0.18741945107916042, 0.10172970947749661], [-1.1620813407503388, -1.46480651780619, -0.26359899950217947], [-0.08380990541410167, 0.10854612124965092, 0.07687597677762686], [1.4952524921380783, 1.9633728987897932, 0.14241309389380638], [0.04938657064107834, -2.9101035015689156, 0.11570294165092547], [0.2849233234983426, 0.5783824475770711, 0.5787597157392809], [-0.275721449472952, 2.2955987115641796, -0.3199125605146805], [1.044828997784959, 0.2492007985943075, -0.38831171196486464], [-0.9053221696648643, -0.8069549168882575, 0.020717746173980464], [-0.18961671289285756, 0.8468239224440731, 0.2725649725157976], [-1.3258027139023751, -0.3071131960597593, 1.3677965631304065], [0.6812422269749338, -0.6591742076934952, -0.5224643676725416], [0.34872587435148905, 0.4503194203773376, -0.8507743971081311]] | null | [] | null | null | null | -26.397514 | null | 5.501298 | 1.717105 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:02 | 12856720770902991231976685595451108836517014549806930750710645061960357574984361384316339520413545557808982766895233694257635040220948244835419623793360201 | PO_1285672077090299123197668 | null | null | null | [
"water_90k_train_75722"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:52 | 3227577375898543426901119311310544220577911867498484418800427497935062457809068429389310152643437568722944002643072060100334532756966084569881008809191238 | CO_3227577375898543426901119 | 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
]
]
| [
[
6.44376254,
4.69885224,
4.897087569999999
],
[
5.05313259,
4.67058515,
4.912930429999999
],
[
4.379602309999999,
5.913022949999999,
4.87009911
],
[
5.014897929999999,
7.07949273,
5.0124248399999995
],
[
3.00087674,
5.8424245599999995,
4.915171849999999
],
[
2.3251523299999994,
4.533165909999999,
4.810145039999999
],
[
3.0629163099999994,
3.3185912199999996,
4.947689339999999
],
[
4.41521471,
3.3794951999999996,
5.02130982
],
[
7.1508433799999995,
5.78738828,
4.9255439999999995
],
[
7.15278582,
3.5999561599999996,
4.80896003
],
[
6.13681738,
6.827552559999999,
5.13123505
],
[
2.5543228499999997,
6.899203689999999,
5.13823211
],
[
1.3053537699999995,
4.474634859999999,
4.91253518
],
[
2.5678773599999998,
2.3185527299999995,
5.306858689999999
],
[
4.98248293,
2.5411264099999995,
5.21146771
],
[
8.00677653,
3.9647769099999994,
4.57966156
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2364603123532819439400561108417359860379433182919203856250057462906798187522128384882500371187336559426137792672646093658019898706059771441719817031837947 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.313032789197951, 3.025534753634313, 0.1691318533714423], [-0.45492077567713823, -1.7726760443382805, -0.05354938379023639], [0.7036044246761687, -0.09046780898826429, 0.9686940453692151], [1.5709177281445514, -0.3931548692283935, 0.07036598111271969], [-2.5960777746797574, -0.21738900356086188, -0.2185984338912697], [3.5769760602173073, 2.0463259544281853, 1.071429237783114], [-1.9147554370681037, -1.0335341033538157, 0.9586866791991809], [-0.2103294869982764, 3.1928492196593514, -0.636356526082738], [-1.1593156676240841, -0.5895819797901742, 0.15183932119049348], [-0.5301042743967117, -1.8788675446779655, -0.17700047305604713], [-2.036667246450664, -0.31075327972757866, -0.7284782828284214], [-0.04379809372835436, -2.122955118553169, -0.7246781404808523], [-2.6320364688616777, 0.12821820568544592, 0.04555630872973661], [0.48038365595851484, 1.8437991708835082, -1.2065752469324904], [1.4419160559907727, -1.852289348380421, 0.32329833361369714], [1.491174511299513, 0.02494179630812416, -0.013765273307540727]] | null | [] | null | null | null | -13,487.295055 | null | 4.257954 | 2.339213 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 2541892354057741501825540820298283288937239523789671122173578476699531462586718242771542502677911906634114363236207300665731419063931917064160159066713831 | PO_2541892354057741501825540 | null | null | null | [
"salicylic_acid_10k_train_2756"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 1578001840999870774211817668087020301085996701089058714199042460459237342908196484809698988044604278192768818681739760786025403259960380048584728691457033 | CO_1578001840999870774211817 | 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
]
]
| [
[
75.54599999999999,
302.596,
81.41999999999999
],
[
74.21199999999999,
302.96799999999996,
81.55099999999999
],
[
73.288,
302.138,
82.15409999999999
],
[
73.642,
300.89099999999996,
82.66959999999999
],
[
74.93499999999999,
300.438,
82.4296
],
[
75.91,
301.318,
81.83399999999999
],
[
76.24799999999999,
303.298,
81.01299999999999
],
[
73.84499999999998,
303.967,
81.142
],
[
72.19699999999999,
302.33,
82.31249999999999
],
[
72.90299999999999,
300.22299999999996,
83.216
],
[
75.20799999999998,
299.424,
82.7867
],
[
76.91399999999999,
300.88599999999997,
81.55799999999999
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10069085415645523042450645109807966592700025083458019873516857266293423107591711939178386488825321205149585555184900611430173227387986997852923834517437748 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.4348445915356635, -0.5490947125216603, 0.345481680378413], [-0.9652528217056683, 1.949788469644223, -0.6517258067034049], [-1.884971197527202, -0.6382627971962471, 0.8969698861951075], [-0.07036545576595844, -0.9264998360834881, 0.1854866759292505], [1.2365237210609301, 0.23515868679457358, 0.1575821533946329], [0.08324960581981672, -1.7858157578406733, -0.12457342679176359], [0.5096523408839002, 0.22713770548105597, -0.3709165274677241], [0.5730958365205988, -1.1393227906395866, 0.5354481165212233], [0.8483819098615294, 0.6853708415942051, -0.4615926440513917], [0.7638759230060727, 0.8687075573317514, -0.7222567400908566], [0.11839892595656992, 0.5115450302074714, -0.34116989556176525], [-0.7777510654573271, 0.5612857298968106, 0.5512677771359882]] | null | [] | null | null | null | -6,354.083915 | null | 2.271153 | 1.29807 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 3319082288278413179549198842965392948713434573167394679228554910922960293402653449308873473640357022259879932455870993275913183080063199421260388538689988 | PO_3319082288278413179549198 | null | null | null | [
"benzene_10k_train_3638"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 6228788476593784631877459724815102013785793810998755744361637295729509472295770180566230146197438981714614454166475971636138076663540030237006701787228991 | CO_6228788476593784631877459 | 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
]
]
| [
[
168.3562,
195.96020000000001,
170.9187
],
[
168.72930000000002,
194.6553,
170.4685
],
[
170.01440000000002,
194.4644,
170.0038
],
[
170.9523,
195.57350000000002,
170.12130000000002
],
[
170.54420000000002,
196.8784,
170.4824
],
[
169.2384,
197.05040000000002,
170.95020000000002
],
[
167.2999,
196.0338,
171.23850000000002
],
[
167.96970000000002,
193.84750000000003,
170.42770000000002
],
[
170.26860000000002,
193.4317,
169.6927
],
[
172.01811,
195.3786,
170.0415
],
[
171.3051,
197.64890000000003,
170.51690000000002
],
[
169.08540000000002,
198.06470000000002,
171.29520000000002
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2772976494726327556907355800628056183134751518729695431337784600014946968228654006656089712753710352957346476077725973523040878083791296309947864756546012 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.9248325709914605, -0.5466699970338917, 0.24058760166726512], [-0.735345083285199, 1.3184944658663376, -0.14342788454033126], [1.314067158936572, 0.6986652512605959, 0.6246811433566979], [-0.8148367859874799, -0.9386015579874174, -0.2249377897809763], [0.26597186880434615, -2.198941567666297, 0.12050704841000984], [0.46423591488830257, -0.21956819707448055, -0.6221296657664267], [0.47554022198979035, 0.37768737218414844, 0.06772468270446633], [0.40807843014814926, 0.4603418830104438, 0.0917320511419517], [0.4540531089498415, 0.6684171909393197, 0.04181700672838254], [0.1655038481352545, -0.06208945158218462, -0.5523318294643833], [-0.003942207721248263, 0.32764381722528374, 0.09158343350453502], [-1.0684921242018826, 0.11461479619713691, 0.2641915793746195]] | null | [] | null | null | null | -6,353.979763 | null | 2.218244 | 1.04904 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 3400031174421643838123577609677779169664682915148512187061001052808281628225546454403918305165631862510397846077417867761054732915388952367318526340177320 | PO_3400031174421643838123577 | null | null | null | [
"benzene_10k_test_4946"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 11484694723844672567258994299304345055585210383604514498459450266048970779374967343695435871032881898635160386311349233000969122686874889223486107077230790 | CO_1148469472384467256725899 | 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
]
]
| [
[
0.57496,
3.70778,
9.26745
],
[
3.45132,
6.5291,
-1.35586
],
[
7.14251,
8.1847,
-3.25299
],
[
-1.07425,
6.35787,
8.66256
],
[
0.94674,
0.60329,
0.10731
],
[
0.56078,
8.87322,
-0.72688
],
[
-1.58245,
7.63493,
0.60666
],
[
9.34553,
7.69104,
3.6406
],
[
5.13726,
10.92626,
-0.57144
],
[
6.27269,
4.15561,
8.75939
],
[
5.73511,
3.59326,
1.15616
],
[
9.26272,
3.83913,
-2.36504
],
[
5.05246,
7.62277,
1.86581
],
[
2.62281,
3.47768,
4.37748
],
[
0.38974,
0.23968,
3.82337
],
[
4.36065,
6.45456,
7.55675
],
[
7.10861,
9.61838,
5.45936
],
[
3.73742,
3.05949,
6.9348
],
[
8.64431,
4.12985,
2.47302
],
[
5.82959,
0.14673,
7.96145
],
[
0.63961,
9.54437,
6.91493
],
[
2.38765,
3.54113,
-0.42145
],
[
8.81891,
0.25463,
-1.67233
],
[
8.20752,
11.2149,
2.15745
],
[
8.58235,
2.28117,
6.2668
],
[
-0.21225,
7.6307,
3.41875
],
[
5.2136,
0.18222,
0.84293
],
[
-1.93454,
9.50836,
-2.39255
],
[
3.77613,
9.246,
-3.84324
],
[
1.17491,
5.53947,
1.22132
],
[
7.36607,
5.50433,
-0.42673
],
[
2.27234,
8.96526,
1.60901
],
[
8.55233,
8.76011,
0.30566
],
[
-0.12938,
2.5219,
6.05455
],
[
5.99391,
2.43011,
4.40189
],
[
1.31727,
5.8713,
6.34821
],
[
7.27788,
5.93172,
5.19404
],
[
4.88942,
1.93086,
9.92394
],
[
10.93201,
2.031,
8.45481
],
[
1.81419,
8.95015,
-3.51246
],
[
8.11505,
10.04023,
-4.47117
],
[
-1.62137,
7.63655,
-1.62647
],
[
4.7635,
7.6671,
-2.93484
],
[
4.40642,
1.95418,
-0.52695
],
[
10.56518,
1.93277,
-1.97456
],
[
1.32425,
5.62808,
-0.8138
],
[
7.76561,
5.83533,
-2.48886
],
[
-0.72904,
11.00523,
-1.63813
],
[
4.16036,
11.03463,
-3.06793
],
[
-0.71277,
5.66188,
1.84934
],
[
5.30979,
5.64435,
0.0796
],
[
1.88103,
3.82869,
2.10249
],
[
8.07475,
3.62606,
0.17597
],
[
2.99909,
9.07847,
-0.30971
],
[
8.58013,
9.15989,
-1.6461
],
[
4.42957,
1.93289,
3.33441
],
[
10.89309,
1.8031,
1.67977
],
[
2.38862,
6.928,
2.29635
],
[
8.55378,
6.66206,
0.96222
],
[
0.32473,
9.67978,
1.7127
],
[
6.87075,
9.61822,
1.17139
],
[
1.76721,
1.64123,
5.71866
],
[
7.89021,
2.10741,
3.72934
],
[
-0.14338,
4.48484,
5.35232
],
[
5.85927,
4.63457,
4.10508
],
[
-1.93382,
9.26101,
4.29198
],
[
3.49095,
9.93454,
2.98272
],
[
11.07803,
2.47944,
4.8909
],
[
5.99863,
2.3328,
6.42053
],
[
0.31007,
7.43071,
5.72722
],
[
6.95599,
7.67584,
4.14219
],
[
3.11786,
5.50662,
5.48905
],
[
9.12347,
5.47695,
4.49587
],
[
3.78636,
0.60311,
8.86975
],
[
10.01411,
0.44976,
7.73032
],
[
1.47806,
5.67806,
8.36348
],
[
6.91881,
5.91517,
7.17735
],
[
-1.83346,
9.40482,
8.02735
],
[
4.36596,
9.25531,
6.72077
],
[
4.1543,
3.73385,
9.31547
],
[
10.14055,
3.85018,
7.84095
],
[
0.87439,
2.04328,
10.67612
],
[
6.8459,
1.74338,
9.56365
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7808245037534757077993749305676359248327333076367226364478424727265963980635923141383876764314686383115744542727352480947997427969577336604325493614958320 | 1 | VASP | DFT-PBE | null | [[-0.389511, 0.305801, -0.419425], [0.176532, 0.324269, 0.095182], [-0.262816, -0.426926, -0.142092], [0.177968, 0.121823, 0.310286], [0.187499, 0.035447, 0.424958], [0.106785, 0.207371, -0.296764], [-0.106137, -0.064811, 0.733712], [-0.043895, 0.201568, -0.287947], [-0.097821, -0.084514, -0.11851], [0.755873, -0.072165, -0.091005], [-0.151093, -0.440175, -0.052476], [-0.010574, 0.265867, 0.230321], [0.246718, 0.152055, -8.1E-4], [-0.227469, -0.116765, -0.306701], [0.578205, 0.214601, 0.151544], [0.04274, 0.064431, -0.412433], [-0.038072, 0.014389, 0.421872], [-0.282938, -0.148451, 0.237731], [0.177827, -0.206304, 0.174961], [0.108585, 0.218157, -0.128365], [-0.029524, 0.254028, -0.017918], [0.264269, -0.474592, 0.053901], [-0.299276, 0.145057, 0.101908], [0.215544, 0.455642, 0.231678], [0.030726, 0.062277, -0.005084], [0.077422, 0.061716, -0.365397], [0.065165, -0.27807, 0.032598], [-0.787218, -0.328684, 1.293724], [-0.205876, -0.70206, 0.801159], [-0.009377, -1.094157, 0.316222], [-0.441717, -0.755597, -0.208181], [-0.282325, 1.566626, 0.155921], [-1.079585, 0.148107, 1.533354], [2.575346, -0.700862, -3.602549], [1.140593, 1.494905, 0.549539], [-0.05364, -2.014241, 0.182766], [-0.790746, 0.126977, -0.710861], [-0.825376, 0.300591, 0.487947], [0.00869, 2.132706, 0.715046], [-1.068174, -0.01072, -0.132038], [0.823831, -0.114637, -1.619108], [0.729109, -0.208097, -0.585228], [0.429524, 0.055655, 0.284847], [-0.138736, -0.236998, 0.756208], [0.768111, -0.18882, 0.318445], [0.083531, 0.22651, 0.33148], [-0.148162, -0.414947, 1.571718], [-0.718034, -0.702629, -0.381182], [0.87025, 1.288576, 0.740878], [-0.769219, 0.948328, 0.041326], [0.926853, 0.485347, 0.102386], [0.354883, 0.219796, -1.215178], [-0.507483, 0.972076, -0.305953], [-0.019089, -0.265534, 0.740783], [0.539308, -0.297008, 0.036587], [-0.041272, -0.081887, -0.425941], [-1.44281, -0.119955, -0.222966], [0.43539, 0.293829, 0.32409], [-0.246886, 0.251491, -1.326624], [0.653497, -1.074083, -0.217314], [-0.407598, -0.497721, -0.591714], [-0.204648, 0.604362, 0.71811], [0.002307, -0.61336, -0.017337], [0.579362, 0.844294, 0.091172], [0.143681, 0.355012, -0.37263], [-0.047323, 0.214387, 0.230753], [0.091918, -1.39924, -1.043802], [-0.983573, -0.432068, 3.422038], [-0.013277, -0.469497, 0.13545], [-0.622163, 1.574866, -0.146626], [-0.806432, 0.024576, 0.049723], [0.336599, 0.07343, 0.44758], [0.94594, -0.726459, 0.348368], [-0.20525, -0.831373, 0.460426], [-0.647941, -1.329152, -1.097305], [-0.484049, 0.157512, -0.164413], [0.066006, 0.329538, -0.488477], [-0.182983, 0.603399, -0.294536], [0.306364, -0.160053, -1.839913], [-0.757554, 0.926874, -0.471569], [-0.191155, -0.409695, -0.650364], [0.193836, -0.966405, 0.677323], [0.853896, 0.128738, -0.285246]] | null | [] | null | null | null | -356.631483 | null | 4.483522 | 0.957579 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 4471277898377069930158667359909356079525652732242216935998873908871266986582233243123261771175358858598979433293476715037393490737255704841171897026145358 | PO_4471277898377069930158667 | null | null | []
| [
"lips_19555",
"lips_20k_train_4606"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:30 | 4816038389750135762072183386001671760721030104443141832713330976302227096884940010632945445735896655219564470625372927054052955482267955259201769704238934 | CO_4816038389750135762072183 | 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
]
]
| [
[
3.32461232,
2.3886238200000003,
4.27604828
],
[
2.77845978,
3.4549065800000003,
3.18617012
],
[
3.92334978,
4.47952966,
3.1381784600000002
],
[
4.2349069,
5.10438915,
2.14277665
],
[
3.82325666,
2.6970948100000003,
5.39665877
],
[
3.27135018,
1.2845544000000002,
3.92904937
],
[
2.68713501,
2.96998215,
2.26686987
],
[
1.8049037300000002,
3.85297892,
3.2630145500000003
],
[
4.39839732,
4.5962108,
4.09883636
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12730520585021254675354378241130463636865707189300399987965975103325187416405360539679044538910806680559798735137130452505610945432388145014097227222465858 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.24031255586512118, 0.5411917136390013, 1.7064224918094135], [3.0272424287000392, -1.247851680830431, 2.129475852240225], [-1.2728625687738713, 0.44354399544565304, -1.1437817488828765], [0.08222620093246057, -0.18473149283736112, 0.13379891052783566], [-1.4422315661306544, -0.7419240115888608, -3.3574455541764983], [0.16701639540159285, 1.1267435000358421, 0.40417425518422534], [0.271237188032484, -1.1595726539335312, -1.9818050950369825], [-1.3295578674512527, 0.9262467541662819, 1.2090406717441848], [0.7372423451543281, 0.2963538759034095, 0.9001202165904679]] | null | [] | null | null | null | -7,263.528076 | null | 3.905893 | 2.021576 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 5128550637941425704063525667433696846792332853703304323902567910305516069813615848051019944628378603298380237689767705831208943906385721915460474749286177 | PO_5128550637941425704063525 | null | null | null | [
"malonaldehyde_10k_train_8638"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 4246915493857089541056535785387186419037375622103896881025079680651405483413995330568854254111820222604045434095573217612531876396134276758763002737248938 | CO_4246915493857089541056535 | 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
]
]
| [
[
6.62386866,
4.03801362,
4.47978612
],
[
5.11714889,
4.07494435,
4.21708621
],
[
4.67375847,
5.30968586,
3.64575458
],
[
3.25836833,
5.3856856,
3.6050733
],
[
2.39715672,
4.36902436,
4.07665731
],
[
2.91985734,
3.27086921,
4.72208141
],
[
4.27254575,
3.15203996,
4.76470628
],
[
6.7997945699999995,
2.84923244,
4.54875649
],
[
7.32192096,
4.26204748,
3.63360992
],
[
6.91448772,
4.5209864,
5.35215324
],
[
5.30894101,
6.1559406800000005,
3.32201932
],
[
2.85089974,
6.27738014,
3.1344099
],
[
1.30057973,
4.59421721,
4.15735407
],
[
2.27076547,
2.4554882200000003,
5.08386612
],
[
4.62310096,
2.25394864,
5.1985237600000005
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7911718160931764220489480773925239160313745701821981379261960117699653199644322572912278944949823177767110962870629558514496681722820626173878445414341910 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.2112514362659614, -5.086490536548324, -2.5536875620335504], [2.8514271929529036, 3.4068677145881208, -0.3312017108486626], [-2.1986450746637773, -1.6973305755217254, 0.6661803463899788], [0.47354532278798706, 0.5166103654397217, -0.6459112717428139], [-1.0998349867582216, 1.756987781063055, 0.3535740768021892], [-1.6148086960284496, -0.45076984753766147, -0.4456951668109607], [0.3229218158037257, -0.7027906063737673, -0.11768318980124073], [0.22742815241548445, 2.2464785338081135, 0.5134132709481686], [-0.7898021542001875, 0.4696973166319862, 0.3298385773937983], [0.6036046448166731, 0.9329978276173259, 1.869019158485114], [-0.159885533285994, -0.682902176098571, 0.12049570470580966], [-0.4242184916692255, 0.14429161469184917, 0.07265697737997175], [0.8338420499226664, -0.31341822080037807, -0.4871714573215462], [0.19863629859314988, 0.4041962322586643, 0.07522907742849909], [0.9870408955792316, -0.9444254232184014, 0.580943169025251]] | null | [] | null | null | null | -7,381.667155 | null | 5.695466 | 1.877872 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 5152519830100083021452871296884815127025520134453431570542147041804554286583692791504136363862060366540754307878826216165930587362501774348114425456996637 | PO_5152519830100083021452871 | null | null | null | [
"toluene_10k_train_9321"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 11693348602014742487228837905464503481314024398785212536511488696673261148467212441449500215003943554557355200172843629138770382153977990175105651109458331 | CO_1169334860201474248722883 | 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
]
]
| [
[
5.84394,
8.638557769470214,
7.762737769470215
],
[
5.03388,
8.139177769470216,
8.039797769470216
],
[
5.743307769470215,
9.596237769470214,
8.009287769470216
],
[
6.662107769470214,
9.329647769470215,
5.16594
],
[
6.70725,
8.620857769470215,
4.42451
],
[
6.26978,
9.006737769470215,
6.08766
],
[
3.98417,
0.457444,
5.81287
],
[
3.6872,
0.3877,
4.82433
],
[
4.96904,
0.360525,
5.920447769470215
],
[
3.614,
11.299127769470214,
10.458847769470214
],
[
3.13771,
10.475017769470215,
10.856457769470214
],
[
4.52899,
11.107507769470216,
10.092767769470214
],
[
7.632247769470215,
7.592017769470215,
11.304737769470215
],
[
7.166387769470215,
7.107607769470214,
10.568437769470215
],
[
7.828737769470215,
6.911517769470215,
12.056533769470215
],
[
1.28617,
10.739937769470215,
4.44142
],
[
0.535187,
10.047647769470215,
4.50502
],
[
1.07255,
11.517152769470215,
5.05404
],
[
9.739777769470216,
0.913152,
6.20283
],
[
8.893047769470215,
1.4802,
6.140257769470215
],
[
9.589607769470215,
12.418188669470215,
6.541907769470215
],
[
11.839517769470215,
6.614507769470215,
7.070807769470215
],
[
12.387124269470215,
5.89664,
7.554017769470215
],
[
11.052857769470215,
6.877587769470215,
7.661537769470215
],
[
9.017147769470215,
3.20781,
2.60179
],
[
9.997087769470214,
2.92376,
2.43894
],
[
8.941497769470214,
4.17614,
2.89457
],
[
12.165490769470216,
1.70341,
4.93979
],
[
11.292097769470216,
1.53575,
5.42007
],
[
0.432107,
1.19186,
5.4505
],
[
9.706497769470214,
11.930888769470215,
3.48249
],
[
9.868697769470215,
0.207063,
4.15777
],
[
8.762117769470215,
11.613710769470215,
3.64321
],
[
8.108897769470214,
5.08615,
6.23806
],
[
8.652597769470216,
5.95912,
6.27172
],
[
7.4765777694702145,
5.00933,
5.42057
],
[
11.148887769470214,
6.24863,
12.020255769470214
],
[
10.328397769470214,
6.07348,
0.105398
],
[
11.849282769470214,
6.836307769470215,
0.0881247
],
[
5.12172,
10.641787769470215,
2.0714
],
[
5.14841,
9.732117769470214,
1.5608
],
[
4.22155,
11.108557769470215,
1.98161
],
[
6.365767769470215,
7.284907769470215,
3.15594
],
[
6.15383,
7.295917769470215,
2.17621
],
[
6.195157769470215,
6.345867769470215,
3.53048
],
[
6.00244,
5.12157,
4.48919
],
[
5.28314,
5.65328,
4.98136
],
[
5.54029,
4.57472,
3.73045
],
[
0.849158,
8.612707769470216,
8.420437769470215
],
[
0.364008,
8.086727769470215,
7.7219777694702145
],
[
0.401465,
9.570247769470214,
8.708917769470215
],
[
10.395887769470214,
9.175597769470215,
0.625018
],
[
10.043167769470216,
8.258187769470215,
0.596206
],
[
11.226187769470215,
9.262077769470215,
1.15697
],
[
2.35668,
8.355297769470216,
11.076477769470214
],
[
2.91247,
7.512107769470215,
11.000607769470214
],
[
1.95825,
8.585077769470214,
10.157017769470215
],
[
9.759227769470215,
2.38958,
9.696617769470215
],
[
9.507417769470216,
2.18542,
10.672097769470215
],
[
10.157607769470214,
3.28216,
9.551447769470215
],
[
8.156757769470214,
10.074497769470215,
10.438757769470214
],
[
9.134087769470215,
10.123917769470214,
10.508127769470216
],
[
7.842977769470215,
9.247487769470215,
10.912457769470215
],
[
2.11883,
7.340067769470215,
2.81098
],
[
1.41739,
7.090857769470214,
3.51076
],
[
2.89641,
7.731237769470215,
3.31407
],
[
6.939737769470215,
1.94027,
3.67098
],
[
7.644207769470214,
2.49734,
3.14275
],
[
7.089567769470215,
0.951801,
3.55481
],
[
3.24677,
7.4651277694702145,
8.324407769470215
],
[
2.2934,
7.8659577694702145,
8.379947769470215
],
[
3.34627,
6.709447769470215,
9.032787769470215
],
[
2.43756,
5.16487,
5.66649
],
[
3.07996,
5.98849,
5.65875
],
[
3.08088,
4.4039,
6.00378
],
[
5.94796,
11.053987769470215,
9.137357769470215
],
[
6.809107769470215,
10.808627769470215,
9.549067769470215
],
[
6.107007769470215,
11.871294769470214,
8.517707769470215
],
[
5.13808,
2.66343,
9.126697769470216
],
[
6.09778,
2.25728,
9.059377769470215
],
[
4.66005,
2.25494,
9.930867769470215
],
[
3.42997,
5.90491,
10.591887769470215
],
[
4.44067,
5.73684,
10.761297769470215
],
[
2.86998,
5.05691,
10.837907769470215
],
[
11.597685769470214,
2.72406,
1.83032
],
[
12.001130769470215,
3.16634,
2.65418
],
[
11.828963769470215,
1.74938,
1.82404
],
[
2.76158,
2.32486,
3.06531
],
[
2.73602,
1.3644,
2.71795
],
[
1.83166,
2.72618,
3.14528
],
[
5.88811,
4.90953,
10.570107769470216
],
[
5.55546,
4.01579,
10.151537769470215
],
[
6.7358677694702145,
5.28582,
10.112977769470215
],
[
0.137357,
7.358107769470215,
4.57069
],
[
12.235433769470214,
8.297677769470216,
4.44645
],
[
12.159840769470215,
6.888827769470215,
5.41619
],
[
7.355767769470215,
1.27471,
8.537227769470215
],
[
8.254547769470214,
1.71848,
8.718017769470215
],
[
7.039447769470215,
1.69501,
7.651207769470215
],
[
0.882295,
4.6079,
8.330737769470215
],
[
1.28751,
4.79937,
7.361267769470214
],
[
1.36841,
3.85105,
8.779077769470215
],
[
10.929837769470215,
9.927657769470215,
10.631467769470214
],
[
11.781106769470215,
10.525397769470215,
10.549487769470215
],
[
10.783957769470215,
9.636157769470215,
11.590563769470215
],
[
8.949137769470216,
12.004474769470216,
0.49087
],
[
9.184457769470214,
11.782894769470214,
1.44611
],
[
8.630257769470216,
11.200957769470214,
12.420127069470215
],
[
6.931687769470215,
2.50538,
6.298187769470215
],
[
7.1846977694702145,
3.45808,
6.398317769470215
],
[
6.834787769470215,
2.15675,
5.33447
],
[
5.9788,
1.52777,
0.758991
],
[
6.41283,
0.585191,
0.801761
],
[
6.403087769470215,
2.18969,
1.38366
],
[
0.546506,
3.92996,
3.97978
],
[
1.19259,
4.39455,
4.61768
],
[
0.318867,
2.99501,
4.37027
],
[
1.87472,
3.10307,
10.218227769470214
],
[
2.60441,
2.42982,
10.383947769470215
],
[
1.52523,
3.35827,
11.122397769470215
],
[
8.098747769470215,
5.5335,
9.106277769470214
],
[
7.7972877694702145,
5.55389,
8.130427769470215
],
[
9.048477769470214,
5.15816,
9.082487769470214
],
[
0.459586,
7.759267769470215,
0.865032
],
[
1.14695,
7.742687769470215,
1.5717
],
[
0.979099,
8.060157769470216,
0.0160911
],
[
10.005987769470215,
7.640097769470215,
8.941167769470216
],
[
9.199807769470215,
7.427807769470215,
9.515547769470215
],
[
10.743287769470214,
8.113617769470215,
9.477537769470215
],
[
0.577703,
4.06731,
12.336981769470215
],
[
0.415245,
5.04534,
12.118616769470215
],
[
12.424729769470215,
3.80027,
0.667735
],
[
9.020727769470215,
2.26757,
12.306933769470215
],
[
8.854477769470215,
2.91194,
0.61042
],
[
8.807617769470214,
1.36417,
0.193531
],
[
4.20369,
6.940697769470215,
5.58375
],
[
4.22275,
7.820497769470215,
5.08159
],
[
4.17422,
7.073077769470215,
6.589367769470215
],
[
11.283757769470215,
9.767627769470215,
4.44893
],
[
10.697387769470215,
9.619187769470216,
5.31132
],
[
10.676007769470214,
9.987737769470215,
3.65936
],
[
3.9636,
1.52523,
11.380377769470215
],
[
3.68984,
0.557774,
11.198967769470215
],
[
4.67384,
1.61445,
12.124888769470214
],
[
6.523257769470215,
4.87395,
1.01671
],
[
5.64332,
4.99351,
1.54439
],
[
6.2761277694702144,
4.80179,
0.0210072
],
[
8.993727769470215,
7.513067769470215,
6.079
],
[
9.142707769470215,
7.825577769470215,
7.065157769470215
],
[
8.295427769470216,
8.134487769470216,
5.58042
],
[
8.908997769470215,
5.98662,
1.10107
],
[
8.000927769470215,
5.49772,
1.05979
],
[
9.225747769470214,
6.04618,
2.06524
],
[
7.118687769470215,
11.544620769470216,
3.80233
],
[
6.373037769470215,
11.267817769470215,
3.14464
],
[
7.139457769470215,
10.815477769470215,
4.57151
],
[
3.42117,
3.09506,
6.958767769470215
],
[
4.01944,
3.4625,
7.661317769470215
],
[
3.60703,
2.12076,
6.735787769470215
],
[
1.94199,
12.196477769470215,
2.22108
],
[
1.76874,
11.567161769470214,
2.99082
],
[
1.2072,
12.222435769470215,
1.5189
],
[
0.655828,
11.347647769470214,
10.090087769470214
],
[
1.56311,
11.632356769470215,
10.408217769470214
],
[
0.206917,
12.199119769470215,
9.821557769470214
],
[
3.81261,
4.91201,
2.2531
],
[
3.66991,
3.98412,
2.68867
],
[
2.98327,
5.48878,
2.28599
],
[
11.811050769470215,
0.0642336,
1.5167
],
[
11.356027769470215,
12.320825769470215,
2.42674
],
[
11.170867769470215,
0.00657823,
0.730446
],
[
3.66474,
9.461977769470215,
4.51497
],
[
2.76366,
9.938937769470215,
4.67222
],
[
4.40961,
10.096657769470214,
4.37997
],
[
4.92031,
8.120567769470215,
0.708356
],
[
3.99377,
7.659957769470215,
0.691526
],
[
5.41955,
8.158817769470215,
12.283025769470214
],
[
12.410847069470215,
1.34753,
9.376217769470214
],
[
0.624461,
2.10536,
9.767597769470214
],
[
11.426707769470214,
1.58754,
9.631057769470214
],
[
9.963977769470215,
6.27169,
3.53584
],
[
9.678777769470216,
6.462427769470215,
4.47831
],
[
10.960047769470215,
6.2876677694702146,
3.41021
],
[
10.840487769470215,
4.88024,
9.611317769470215
],
[
11.766747769470214,
4.81663,
9.198507769470215
],
[
11.036217769470214,
5.25502,
10.542597769470214
],
[
1.41999,
0.345483,
6.702057769470215
],
[
2.43813,
0.408316,
6.573997769470215
],
[
1.11612,
0.616114,
7.592257769470215
],
[
10.324117769470215,
10.417437769470215,
7.3954477694702145
],
[
11.086627769470216,
11.063977769470215,
7.743217769470215
],
[
9.736977769470215,
10.060867769470214,
8.146407769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9857310113563125787429445173033065412208972036567668840556429791772194841829183663214279076271002566215993635308215529192465949482107980590072449415389183 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.918968002456146, -0.9493411250049868, -1.6314636443584098], [-2.0809331272668614, -1.2947322957157947, 0.7390553205218269], [0.0018024962143091308, 2.2339608994072986, 0.919688714738436], [-0.3050950282127203, -0.6637577990435601, 2.2445764449370613], [-0.5982952682766911, -0.11840582953029681, 0.46261315876658465], [0.9836161543625209, 0.35054456707827925, -2.5641832881478823], [-2.300234339902136, 0.036897780275553196, -1.6393645936865258], [0.6090365698605236, 0.29499074608898673, 1.6017852155979138], [1.7636332571858742, -0.10018637914496291, 0.0826000454456361], [-2.9337759946436592, -0.2720580455254261, 1.7013363098490406], [1.0483761857928615, 0.7903160900101126, -0.6620665969371029], [1.562727119770066, -0.4995073831812986, -0.8169546913946434], [0.522637824298845, -0.7805331362866059, 2.4328896312832495], [-0.634950989830238, -0.5488557933645902, -1.5628008388362449], [0.18463373766072924, 1.2559994310622657, -0.7578320003191601], [0.39049683181472056, -0.25215910135591046, 0.027737188927222805], [-0.09452432122085712, 0.3698021553720384, -0.22290477404672573], [0.05117057204260789, 0.39485492955059126, 0.4289907599655168], [0.17222465061499045, 0.8799151103270871, -0.9150314043221921], [0.21047443856426482, -0.34116186451996744, 0.3180171132307511], [-0.3380344415477188, -0.5757415704416032, 0.42990531002770105], [0.33934013630221693, -0.33049688385170845, 0.4329221544006813], [-0.17136300482382877, 0.158247082025904, -0.3306438883425005], [-0.33529772962621834, 0.13624324169619767, 0.03496751157389339], [0.5931566157224555, -0.5395455089477601, -0.19219557928442202], [-0.8653230716393212, 0.5214583192399824, -0.047030596014313635], [0.2728628842714735, 0.17297918693940986, 0.06416594248525186], [0.12504097912796414, -0.49980225944601425, -0.16089576470955555], [-1.0363036046021512, 0.15851854164606868, 0.2574508293828587], [0.7777665030970681, -0.15664390915729567, 0.2929279131606746], [0.6898500120552356, -0.3808322622386659, -0.9787073318381373], [0.8101161639026353, 1.1775276533226484, 0.9602428739681499], [-1.2993115506502022, -0.542767465781344, -0.29317899162724864], [-0.7209464487357613, -0.7082234051964136, -0.3827563298659354], [-0.5480622292992526, -0.23721407843361728, -0.524216279598205], [0.7771594049050066, 0.6315599127860083, 0.9636946608315856], [3.9626686648870018, 1.428319916463289, -1.0195780494108546], [-2.333225790225025, -0.44031097303963657, 1.6911023688971454], [-1.643007182838895, -1.0752316079602715, -0.7196932246107199], [0.1381902923264523, -1.427257494627181, -0.8562816449932613], [-0.23155245415107725, 1.7205639768747627, 1.0839911675885885], [0.09664352755271781, -0.20370919649686997, -0.1282984945699403], [0.35291832100924003, 0.15104776475118514, 0.886983467848947], [-0.35037588050919927, 0.4221257803379975, -1.2329123541012952], [0.31191707732522944, 0.44220598668200023, 0.34477539968743115], [-1.6318062211953588, -1.866610119806492, -1.9235949579627865], [0.11648132826146157, 0.28237698022421004, 0.29175144359277244], [1.2822520914532718, 0.9799085189752876, 1.8335926509896567], [-1.3044805581140408, 7.132536473592095, 3.8122991155446626], [-1.3470684962871609, -0.6591221707056042, -1.3240334563140814], [2.684657587946846, -6.3977308404147, -2.202630296281263], [-1.2723563909226678, 3.0032800648033953, -1.0596638757495493], [-0.9578231540312188, -2.9197867177322974, 0.1037990470292951], [2.0998268902869492, -0.2504271369422719, 1.3215877178832047], [-0.8491872689774558, 1.0559085397900827, -0.7604295132980523], [0.26702476787166984, -0.7885034682652429, -0.06548031007106518], [0.17657450916111173, -0.13892054472318924, 0.9106299424297457], [-1.2644120774379763, -3.7412772999047723, 0.09366701184535302], [0.062485581417938536, 0.7402825261529229, -0.1562891903565054], [1.110894290328232, 2.9613165704849673, 0.07934860098558055], [-2.768996536071173, 1.2920523908394086, -0.7367396745606777], [3.6271601854598248, 0.35564636009942535, 0.023683637662984182], [-0.6397470655475245, -1.5444794826829578, 0.5970897447238831], [0.18401363022169492, -0.49587780327590186, 0.03849228031284637], [-0.5848523797381846, -0.05000754536324419, -0.039783448074891634], [0.9651343508299032, 0.6071545654651326, 0.17706799326294465], [0.815358890432653, 1.806537753701998, -0.7697224520522521], [-0.8711295322048245, -0.9201483747981399, 1.021611828354261], [0.09391462117940098, -1.2157011203563493, -0.08954221327186031], [-0.3690406807825669, -1.180866693378987, 1.2785010919094626], [1.0331900581600069, -0.23352942604936922, -0.42589759467696303], [-0.1785328344720761, 1.2797456432031888, -1.1491241307654816], [3.2984858971089985, -0.998819627658006, 1.206330126120313], [-1.8185756435674478, -0.8293958679162482, -0.5595927585327651], [-2.737132553819255, 1.009877487584842, -0.7543672042087516], [-2.2735176830357684, 2.5710001335616024, -3.064779111659234], [2.891816836740889, -1.1046238332873672, 1.7567687111999208], [-0.4080992102519804, -1.332953463321729, 1.4007489857123776], [1.9705756851970382, -0.5184792016832231, 0.5667521807834341], [-1.917593358692692, 0.5854724871772189, -0.12083725778950345], [-0.15798559616175176, -0.12768836088691843, -0.008817320684876144], [-0.11739761288990883, -2.058353410937828, 1.094233781371799], [-1.3535297556169592, -0.14220971599946575, -0.44828564143393124], [1.358096001304394, 2.0864360387363337, -0.7791411468605218], [-0.38906147823206066, 1.8479245047379678, 0.6196174240650254], [0.17867506890564477, 0.3913393973769889, 0.1321574708636232], [0.34093203449011555, -1.7932943402837405, -0.4348861170520006], [0.4117496049525336, -0.1785380381708652, -0.007104176315191505], [-0.295636004738835, 0.2423228097198155, -0.09589376128552175], [-0.020260557871201516, 0.10160135157403215, 0.02416493643681929], [0.16211993484969117, -0.6080522035062522, -0.27180436520945755], [0.903487865841707, 1.5847040743226952, 0.32096284038694706], [-0.6822829667327537, -1.0592085521055032, 0.02305706896462005], [-0.8947760067856232, -2.415079972177557, 2.134674326511284], [-0.6171456671402032, 0.8237888824709937, 0.056604100861559065], [1.3474587736963433, 1.4728202139414028, -2.0728890762220455], [0.18808118810850752, 0.7080759670640558, -0.9863437598111404], [0.3357036181317681, -0.4312318195773556, 0.9312322532189212], [-0.21313656413645488, -0.46902238110849187, 0.3090125461177805], [0.5193204663207941, 2.608904742824533, -5.577758003722379], [-1.43113425022506, -1.0304190885548115, 4.044483819098615], [0.7832087047473344, -1.0099858979762815, 0.9626842759833689], [1.5395533144959435, 1.3247056007410067, -1.5116831710646594], [-1.4016856514944156, -1.113149226470175, 0.048138116573260274], [-0.2129396908656006, -0.3053031761642842, 1.040752767066831], [0.04849717178970813, 1.1390809921025198, -0.016597197287832193], [0.15011977180046243, -0.30624374472041394, 0.7497142302081652], [-0.24541120495114593, -0.7930350226274169, -0.5135096693396333], [-0.8212520793113078, -3.640373243968479, -0.03458061656892386], [0.7834255255302135, 2.6527675872009824, -0.40043633014346597], [0.11449915266438052, 1.1253649093775855, 0.11790930993750358], [0.23486981212912805, -2.7043492514479293, -0.7374855380537819], [-0.7915259499785781, 2.068275129962377, -0.005882131018728112], [0.42548216605696665, 0.5878314972949439, 0.6909167703070008], [0.10526995922034715, -1.2171147918607212, 0.18115116224612454], [0.1082208900753322, 0.5161028459028678, -0.04391141223181438], [-0.24466404053334442, 1.0965494273329481, -0.28243465455245587], [0.4999670432410024, -0.6643735700669369, -1.044100479954485], [1.0873171983979546, -0.7425244530478932, -0.08888914907382835], [-1.3068092133221627, 0.9520557212066336, 1.6548846253250145], [-0.029736753551090785, -0.21589018807901988, -1.0176656901058605], [-0.265198269596696, 0.038287991771217646, 0.3338467649471911], [0.12429554927642568, 0.17507150749419353, 0.8043704131563382], [-0.5333531073887319, 1.1954153679101773, -4.9381800583855], [1.8891464719789495, -0.5435957211719423, 3.2510802011403035], [-1.3530961140512008, -0.5162199291256224, 1.1874493723471977], [1.0709992662784709, 1.0061178152097177, -0.28169312747500924], [-0.23237073578566314, -0.2540801334922196, 0.3309404991734792], [-0.8367677745341388, -0.37058227654883763, -0.2632538208158359], [0.5869598777477698, 0.6560953525766114, -0.4377004508137718], [-0.1391993762499718, -0.026908283074275865, -0.09222385271450946], [-0.4142504158622616, -0.7440205164497591, 0.47987209308376394], [0.5910751362068157, 1.8002672966611333, -1.6724384359069093], [-0.019287379469326797, 1.261805891627769, 0.9515353513277238], [-0.4259097366408043, -3.1867624841070366, 0.5370130422037318], [0.8097952691439742, -0.5663749126212245, -0.011171474017064663], [-0.16575471845387701, 0.9173470502833413, -0.1961980909363709], [-0.19142846735459565, 0.42023857224381755, 0.420207350051083], [-2.534149273303464, -1.0745204357924278, 2.46004860254669], [2.0081680725326225, 0.5850822097680365, -2.4089569532690502], [0.3448027191060739, 0.21132177418375647, 0.27265170082894924], [0.11669641447807767, 0.3861851337263861, -0.04900626698790834], [0.39828546797730496, -0.05412106925602718, 0.15535469278229633], [-0.48946858093399453, -0.3601332493803262, -0.46297308126616393], [-2.1205679663771675, 0.29592741187102456, -0.45529328913658496], [1.0827509527105201, -0.28877015782818427, -0.457756373230092], [0.5239864495683532, -0.17078539425823877, 0.6443089748193016], [-2.1341496202167165, 3.4624934736944355, 0.38565218824206915], [-0.18312032859623287, -0.7477931980718561, -2.2474861798432992], [2.544114356484589, -2.2265412922171746, 1.9343362595466191], [-0.9072258561385432, -0.2506144700986795, -0.8371103513710879], [0.5691068544855017, 0.21782379582073605, 0.0942147011429057], [0.36416091224308905, 0.3231830852036294, 0.6202982413232658], [-0.8698546260014952, -2.5386895004969534, 1.9274023309101442], [0.6484979523445266, 0.33160700626004963, 0.2291461771026846], [-0.1794044540192502, 2.1687975813208027, -2.454012311951335], [-1.5605372298629867, -0.4041357263409498, -1.873548384858624], [1.5852721447738387, 0.16578767521287466, 1.8025005507247884], [0.2849319963296578, -0.025770971339761636, 0.053425508184550906], [1.8523042845521263, 0.9311541977370849, -0.740135088020565], [-0.7448054076837816, -0.7957192639194606, 0.6728512626775112], [-0.6212739348462221, -0.1403957933298989, 0.3489938648391277], [0.1238350219335904, -1.596915420814448, 0.3577633982234572], [1.4504096178230153, -0.3299071313222772, 0.3741038797043605], [-1.2968571393880102, 1.811247101106133, -0.8709864304881243], [1.1271688582911399, -1.5222423431908736, 0.5631182644623798], [-0.3244081226268965, 1.1132489640302994, -0.7301179678515489], [-0.5913916945498193, 0.2803046071814512, 0.18877328004745772], [-0.4907434871373239, -0.3484487773909695, 1.2063431353672858], [0.3294002043319058, 0.09934164537486578, -1.393160258311608], [-0.3112401628410808, -0.04033105064413118, 0.03310350330348145], [-2.4746276319874836, -1.5785376912576126, 0.6248124500228095], [0.7178589207875625, -0.3284097669957139, -0.33413470294685466], [1.8495896883504797, 1.5301693110129344, -0.4330782653643543], [-1.6906557180844144, -0.4242519249349104, 1.6881275877560435], [1.610991426038962, 0.7377023588366611, -0.39775425705925105], [0.2307723329742781, -0.20128427286114972, -1.2492432954677517], [0.7313191549886993, 4.158986874537088, 2.6521257976836603], [-2.83788917162319, -3.5196604413083485, -2.0302144097357733], [1.9003474336224855, -0.49456386933165425, -0.9021565862348291], [-1.1476367401949306, -0.6051684870939598, -1.4806734626972853], [-0.10627080395411725, 0.42187600279612086, 1.3733688572504001], [1.3096408927465644, 0.11223988010677989, 0.2827048132479233], [0.9901641420054709, 0.12503750999543808, 0.8316768225521367], [0.08232728490077414, -0.4230663488941273, -1.01476029161528], [-1.0520057656982582, 0.15435298076539472, 0.11113149226470175], [1.1145455523119168, -1.1337341915967203, -3.7267112797109516], [-0.5262413857102962, -0.036131145351449144, 0.23853321607665395], [-0.8855177593566841, 1.0969743960673914, 3.3096131396863555], [2.694340804110228, 2.510736965168175, 1.0649803213457458], [-2.971979816586963, -2.4794063620421394, -1.1993745154055502], [0.23859262497116282, 0.07570948096573711, 0.012820135885921045]] | null | [] | null | null | null | -25.994132 | null | 8.19197 | 1.843049 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 6517659841174337399029874081428873293451068339596628125369871573057618628743701042636917433798404573793668832249354621677566757989317615984138550052487409 | PO_6517659841174337399029874 | null | null | null | [
"water_90k_train_29596"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 6686559222006220504684238166874186883763295263967328892910772727398515692348791033513513560477884043032873687360087397340603648164853804499796505630105061 | CO_6686559222006220504684238 | 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
]
]
| [
[
7.73539287,
4.70197992,
5.39059082
],
[
6.49903385,
6.61299095,
3.8494539899999998
],
[
8.36677626,
5.15070601,
4.28614471
],
[
7.74808221,
6.2061,
3.43615907
],
[
2.4374407700000003,
7.1693729,
5.72689009
],
[
6.5141860000000005,
5.27155718,
5.83010944
],
[
5.85984104,
6.13663714,
4.94594482
],
[
5.11657867,
5.4594206100000005,
7.7285828599999995
],
[
3.33653921,
4.84989139,
5.35370711
],
[
5.95077388,
3.46311547,
7.33484561
],
[
5.79821022,
4.80794453,
7.01775821
],
[
3.45710206,
6.05393514,
5.45536151
],
[
4.60772207,
6.70789695,
5.12423797
],
[
5.96779758,
3.36336062,
8.37667333
],
[
8.23764117,
3.87329586,
5.89952667
],
[
5.89105709,
7.48450831,
3.41122625
],
[
9.23582049,
4.63086152,
3.91396155
],
[
8.28184938,
6.56448636,
2.55608324
],
[
2.80713676,
8.02115222,
5.1492066
],
[
1.43646968,
6.86426754,
5.48873208
],
[
2.36992365,
7.57922093,
6.800487410000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 770883068834357340863444641160471747896246850997158468521751108061971217508454594827133192086709308346562808101494623153946682594009826642312189834718489 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.26478623673992213, -0.3835584353122898, 1.176665839020368], [-0.38863906008381427, 2.833810199940748, -2.351917420484707], [-0.6618131997330076, 2.0912718477600443, -3.169340517760743], [1.1328897628709824, -2.145613372176098, 1.9101301301181657], [0.6425271796739356, 0.3095952514711907, 1.4277453506361897], [-0.5579871532356293, -1.0329166471661986, -0.7353556630450329], [-0.5098708541072872, -0.5734689049747729, 1.5460517221733767], [-1.6966933535962405, 2.737508976165481, 1.7289998417825607], [-0.3698490471189813, 0.5738570050469983, 0.37163656021046765], [1.3955615600750573, -0.6155426957621646, 1.693605794738224], [0.9809160420904494, -2.6294855051471826, 0.20474277754611644], [-0.7233442359126548, -0.3896263954612023, -0.026690161331469956], [1.130235238697811, 0.7840897646461823, 0.35410577143299315], [-0.5590839157603648, 0.4958928894028363, -2.6785126659496368], [-0.46631063750310053, 0.15873274109703303, 0.42977861488264524], [1.1129047709313828, -1.2847329422353115, -0.11579549911621378], [0.5191161807625101, 0.03842045467342355, -0.017051899437376998], [-0.2074519045933536, 0.137551896307591, 0.03515563148879392], [-0.4394376519036503, 0.11890985590909409, -0.21980607261155022], [-0.6198333381389775, -0.24537140378280778, -0.4629954547874781], [0.5509498533248546, -0.9793245804026058, -1.101152679505692]] | null | [] | null | null | null | -17,637.896285 | null | 3.854366 | 1.770836 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 6991390140795123759089078252740110024779851452236921003063324680293408649571682907861645308326893524242423297205893730323591849251092862511718715469159990 | PO_6991390140795123759089078 | null | null | null | [
"aspirin_10k_test_2970"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 11141395392523554123687319991633341270023131500149356915255177411601791707711409554371015095536113951469017676678630615883826709655677302824974543287791026 | CO_1114139539252355412368731 | 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
]
]
| [
[
3.12322758,
2.9646100399999997,
3.7078456799999997
],
[
2.38460999,
4.28303987,
3.3759621099999997
],
[
4.52571632,
2.99368282,
3.09202427
],
[
3.4540432599999997,
2.76126717,
4.6783953
],
[
2.4246634,
2.1095065999999996,
3.32432121
],
[
1.21030391,
4.3526979599999995,
3.75702694
],
[
2.77591469,
5.16731726,
3.8665369299999996
],
[
2.5231823899999997,
4.34846598,
2.2924187099999997
],
[
4.77076487,
2.00588032,
3.2192833899999997
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3016383006439469070135732619002639414302843026027830838312366477647538234362916732148156659312829244265397905539986686980930197024040853570573292233334181 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.3242016099983868, -0.12127610595728108, -2.10038451604734], [-1.8050166934873975, -0.5577548882527368, 1.2847905285743773], [-1.384139796175455, -2.2731332425504713, 0.001737987187626298], [-0.6380322964508173, -0.05644208391116071, 2.3313228135792254], [1.4261894861867814, 0.9592639283437667, 0.31896864857557417], [2.683380218225781, -0.7677023405283142, -1.281370553786298], [0.713342741265158, 0.27400498004598334, 0.06669330833953441], [-0.5757517555805334, 0.4467507065712308, -0.16709276819863558], [-0.09792137812742298, 2.090954585564419, -0.4491366889818616]] | null | [] | null | null | null | -4,214.493257 | null | 3.071125 | 1.996376 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 7172347180129689637175871846640374318934925794932548816418818826349895005138525309329441198605159228310315374532214367984085101138920038349545202356594686 | PO_7172347180129689637175871 | null | null | null | [
"ethanol_10k_test_1492"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 3770510267281748239234740692004572110003707975952346130647782680411392960523305112126645153700051822654704519177942843842282170834490228470422870553529861 | CO_3770510267281748239234740 | 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
]
]
| [
[
6.59369694,
4.79302534,
5.08464807
],
[
5.11813102,
4.7598920300000005,
4.9904445200000005
],
[
4.31544377,
5.99647211,
4.88299345
],
[
4.8637736,
7.21054618,
4.94008553
],
[
2.9477935900000003,
5.82604211,
4.73302229
],
[
2.3952228,
4.53965931,
4.76729843
],
[
3.14537625,
3.3220423,
4.87884746
],
[
4.50093606,
3.4553849800000003,
4.98557336
],
[
7.31061824,
5.79437512,
5.00893314
],
[
7.2230804299999996,
3.52865246,
5.18833886
],
[
5.8634038,
7.03738422,
4.9730666
],
[
2.41976549,
6.8017872,
4.53761257
],
[
1.30296104,
4.52779402,
4.59293491
],
[
2.5799221400000003,
2.4192818600000003,
4.994339940000001
],
[
5.11523506,
2.61680197,
5.36767967
],
[
8.23812762,
3.7771529800000003,
5.45391032
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12588662988067027070079853529531958555837017397869651314823810512344196966703514847618468145694335613589529031572720838912270033615796565036341657133423938 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.5783478198892206, -0.9035402522641686, -0.2881682801725917], [-0.1635899497833892, -0.22690573288029384, -0.0875999451188182], [1.6358227218438417, -2.558100521443386, 0.17856341757594416], [1.2040180841187147, -0.01343960103053024, -0.12529837150007953], [-0.3414601996599166, 0.7024500197019711, -0.22053680290916097], [-0.6796641635004396, 0.17392877600312187, -0.8049533273500844], [-1.2748655614231577, 2.211857337341423, 0.06667504293541855], [1.1143737429100686, 0.6391082856176341, 1.275995959934624], [-0.5858155825764225, 0.5313167556887018, 0.27046868318071776], [2.1467288717222286, 1.7745764069318515, 1.0268505457173918], [-0.5974664233304374, 0.32036138361720484, -0.003703965697125851], [-0.12363075771415426, -1.2051428205732315, 0.33614005231457017], [0.3654268740450896, -0.36863464129900764, 0.25995183194194554], [0.0010930739127915149, -0.7269990642509979, -0.06185562192857018], [-0.1340582946928007, 0.2975897789292836, -0.7950809062130256], [-3.145260255761235, -0.6484261100895768, -1.0274483127111567]] | null | [] | null | null | null | -13,487.989129 | null | 3.37176 | 1.448808 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 7687423338392845688478718250261243578796683309377049720457920264513496906571148680561671459381463276806341886287711131952118747356065654593979554731913380 | PO_7687423338392845688478718 | null | null | null | [
"salicylic_acid_10k_test_5884"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 2296983821810228367796357848164457930641505546527391751353597851079278551966113769280753884655539739951342562028616705318615496192737372424820051807947964 | CO_2296983821810228367796357 | 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
]
]
| [
[
9.547177769470215,
7.092437769470215,
8.141107769470214
],
[
9.828227769470214,
7.553777769470215,
7.274627769470215
],
[
9.327767769470215,
7.677697769470215,
8.940947769470215
],
[
11.451310769470215,
11.046367769470216,
3.0967
],
[
11.802870769470214,
10.238897769470215,
2.5598
],
[
10.507677769470215,
11.316337769470215,
2.83959
],
[
9.116247769470215,
10.810807769470214,
8.068337769470215
],
[
10.104917769470216,
11.020367769470216,
7.976457769470215
],
[
8.576097769470215,
11.669356769470214,
7.938857769470215
],
[
11.283777769470214,
3.74648,
4.47338
],
[
12.197370769470215,
3.41734,
4.0371
],
[
11.440117769470215,
4.08993,
5.45098
],
[
5.24926,
5.61124,
6.715387769470214
],
[
5.79404,
4.86982,
6.3052
],
[
5.50852,
5.67909,
7.689387769470215
],
[
5.53531,
6.30451,
9.357807769470215
],
[
5.76245,
7.297197769470215,
9.518987769470215
],
[
5.901897769470215,
5.64116,
10.016487769470215
],
[
3.04633,
3.86254,
0.920049
],
[
3.94435,
4.34617,
1.08184
],
[
3.08558,
3.26057,
0.0474851
],
[
6.191767769470215,
10.006637769470215,
6.089547769470215
],
[
7.029407769470215,
9.622967769470215,
5.63819
],
[
6.236707769470215,
10.970187769470215,
6.412967769470215
],
[
4.87042,
2.87776,
3.17885
],
[
4.17537,
3.56892,
3.22671
],
[
5.71623,
3.09179,
2.68307
],
[
2.19593,
3.23529,
3.43455
],
[
2.20178,
2.22271,
3.62082
],
[
2.63749,
3.42372,
2.53631
],
[
11.585001769470216,
6.024047769470215,
2.50266
],
[
10.934857769470215,
5.37963,
2.95868
],
[
11.209597769470214,
6.994717769470215,
2.44831
],
[
7.748307769470215,
0.916967,
7.235827769470215
],
[
7.574417769470215,
1.56884,
7.986517769470215
],
[
7.104287769470215,
1.04586,
6.470317769470215
],
[
1.99461,
1.14689,
5.24607
],
[
2.67002,
0.536627,
4.83717
],
[
2.38446,
1.64737,
6.01231
],
[
6.775887769470215,
12.163082769470215,
3.10914
],
[
6.0769,
0.127679,
2.5126
],
[
6.49116,
0.0792647,
4.00833
],
[
5.70112,
0.919244,
5.42502
],
[
4.97263,
0.453989,
5.94801
],
[
5.60211,
1.94237,
5.48205
],
[
4.43345,
7.404047769470215,
12.186943769470215
],
[
5.30286,
7.9348877694702145,
12.149677769470214
],
[
4.59656,
6.4514977694702145,
0.109901
],
[
8.762717769470214,
4.34815,
3.79588
],
[
8.674047769470215,
5.36414,
3.96487
],
[
9.662707769470215,
3.95563,
4.08793
],
[
11.469105769470215,
5.40421,
6.763427769470215
],
[
12.404496069470214,
5.26669,
7.206297769470215
],
[
10.809927769470216,
5.91881,
7.375797769470215
],
[
2.97188,
10.854437769470215,
12.061655769470216
],
[
2.6815,
10.017577769470215,
0.101967
],
[
3.59385,
10.557777769470215,
11.291487769470216
],
[
6.01037,
11.884731769470214,
11.851566769470216
],
[
6.44369,
10.978817769470215,
12.071180769470216
],
[
5.62095,
12.334826769470215,
0.251134
],
[
3.85441,
11.820185769470214,
7.006047769470215
],
[
2.93275,
11.338257769470214,
7.110827769470215
],
[
4.4072,
11.636293769470214,
7.788337769470215
],
[
8.458277769470214,
4.1038,
7.724367769470215
],
[
8.564167769470215,
5.05633,
8.065697769470216
],
[
9.249667769470214,
3.47539,
7.649137769470215
],
[
3.59125,
2.68163,
10.916157769470214
],
[
3.58291,
3.39301,
10.155607769470215
],
[
3.191,
1.82471,
10.527187769470215
],
[
4.59322,
0.757737,
1.51616
],
[
3.66845,
0.314517,
1.54434
],
[
4.68915,
1.48557,
2.24595
],
[
2.5157,
0.510427,
9.963087769470215
],
[
1.96744,
0.220996,
10.806777769470214
],
[
1.8424,
0.812345,
9.235997769470215
],
[
7.313987769470215,
3.06936,
1.90679
],
[
7.814477769470215,
3.42009,
2.6905
],
[
7.897567769470215,
2.7916,
1.1171
],
[
11.017957769470215,
0.89162,
11.020657769470215
],
[
11.118067769470215,
1.58042,
10.275377769470214
],
[
11.843770769470215,
0.766026,
11.612730769470215
],
[
1.75378,
9.834727769470215,
6.841727769470215
],
[
1.20174,
9.130817769470216,
6.45637
],
[
2.68244,
9.450227769470215,
6.912087769470215
],
[
1.60246,
5.65474,
3.93109
],
[
0.768362,
5.91204,
3.40335
],
[
1.79902,
4.64238,
3.8568
],
[
4.34393,
8.882227769470216,
2.84866
],
[
4.21691,
7.943077769470215,
3.3392
],
[
4.98559,
8.880477769470215,
2.10527
],
[
11.871941769470215,
11.438767769470214,
7.511717769470215
],
[
11.871405769470215,
11.982423769470214,
6.651827769470215
],
[
0.374219,
11.085327769470215,
7.705687769470215
],
[
6.05297,
8.810377769470215,
9.543837769470215
],
[
5.39605,
9.559527769470215,
9.230227769470215
],
[
7.008527769470215,
8.860077769470214,
9.149727769470214
],
[
1.15413,
5.91786,
0.745308
],
[
0.307368,
5.842,
1.27429
],
[
1.7346,
5.06161,
0.888214
],
[
6.5897277694702145,
3.41916,
5.83106
],
[
7.293227769470215,
3.28408,
6.605347769470215
],
[
7.070787769470215,
3.74971,
4.99185
],
[
0.733531,
1.50956,
8.275267769470215
],
[
0.175783,
2.32446,
8.549457769470216
],
[
0.138817,
0.78168,
7.886607769470215
],
[
2.84278,
7.639967769470215,
9.464117769470215
],
[
3.4776,
7.987357769470215,
8.730377769470214
],
[
3.25698,
7.495467769470215,
10.350837769470214
],
[
1.72217,
11.920487769470215,
2.58587
],
[
2.45466,
11.569386769470215,
3.16825
],
[
0.833301,
11.463955769470214,
2.8364
],
[
2.02907,
8.650777769470215,
1.52819
],
[
2.90778,
8.830717769470215,
1.99927
],
[
1.79035,
7.647997769470215,
1.52212
],
[
10.344597769470216,
1.94529,
7.116457769470215
],
[
9.420797769470216,
1.48394,
7.050587769470215
],
[
10.966087769470215,
1.55066,
6.402927769470215
],
[
7.271397769470215,
9.299017769470215,
3.2118
],
[
6.358297769470215,
9.420297769470215,
3.66863
],
[
7.425177769470215,
10.037297769470214,
2.50812
],
[
9.002407769470215,
8.960727769470214,
10.075707769470215
],
[
9.180227769470214,
9.552547769470214,
9.293587769470214
],
[
9.221867769470215,
9.515947769470214,
10.910867769470215
],
[
0.653719,
6.246647769470215,
10.488317769470214
],
[
1.38572,
6.736127769470214,
10.003587769470215
],
[
0.943526,
5.987717769470215,
11.432797769470215
],
[
11.523384769470216,
8.826257769470214,
1.61354
],
[
11.077967769470215,
8.433587769470215,
0.778293
],
[
0.0739411,
8.800257769470214,
1.49388
],
[
3.68662,
4.39516,
8.792797769470216
],
[
3.89606,
4.25837,
7.808467769470215
],
[
4.24409,
5.15046,
9.165627769470214
],
[
7.405447769470215,
5.42237,
11.273807769470215
],
[
7.6313477694702145,
6.087667769470215,
12.009326769470215
],
[
8.215747769470216,
4.94468,
10.939577769470215
],
[
8.523497769470215,
7.129267769470215,
0.86745
],
[
9.417137769470216,
7.232187769470215,
0.456141
],
[
8.656997769470214,
6.974117769470215,
1.85443
],
[
8.361737769470214,
6.997097769470215,
4.05394
],
[
7.8590377694702145,
7.882627769470215,
3.88388
],
[
9.097277769470214,
7.237747769470215,
4.70287
],
[
9.999067769470216,
10.865277769470215,
11.979350769470216
],
[
10.333887769470214,
11.683713769470215,
11.474753769470215
],
[
9.821017769470215,
11.159927769470215,
0.467839
],
[
8.823857769470216,
1.80242,
12.274465769470215
],
[
9.548757769470214,
1.3678,
11.714906769470215
],
[
7.987687769470215,
1.83308,
11.714826769470214
],
[
4.20002,
6.320977769470215,
4.20937
],
[
3.18129,
6.059477769470215,
4.14504
],
[
4.51032,
6.105897769470215,
5.15037
],
[
4.10934,
8.510407769470214,
6.9124577694702145
],
[
4.95243,
9.090937769470216,
6.699477769470215
],
[
4.35728,
7.505097769470215,
6.946187769470215
],
[
11.716920769470216,
3.62951,
9.715507769470214
],
[
12.247960769470215,
4.07343,
10.460587769470214
],
[
11.247347769470215,
4.30323,
9.068477769470215
],
[
6.576947769470215,
9.185967769470215,
12.226429769470215
],
[
7.243437769470215,
8.524557769470215,
0.188903
],
[
6.421997769470215,
8.989717769470214,
11.249727769470216
],
[
1.35442,
5.25724,
7.9227577694702145
],
[
2.23928,
4.86356,
8.201887769470215
],
[
0.922597,
5.62735,
8.725967769470214
],
[
10.527567769470215,
8.309957769470214,
5.38983
],
[
11.528671769470215,
8.075307769470214,
5.34443
],
[
10.402697769470215,
9.353157769470215,
5.42005
],
[
0.97381,
0.139817,
12.405204869470214
],
[
0.727474,
0.214919,
0.942299
],
[
1.79106,
11.988544769470215,
12.263482769470215
],
[
6.772547769470215,
1.71311,
10.706827769470214
],
[
6.03069,
2.4179,
10.706997769470215
],
[
6.485217769470215,
0.747562,
10.996767769470214
],
[
5.40111,
5.11176,
0.912643
],
[
6.04579,
5.43554,
1.62297
],
[
5.82257,
4.33605,
0.330216
],
[
4.74267,
11.627193769470216,
9.529617769470214
],
[
3.99207,
12.273614769470214,
9.817627769470215
],
[
5.4668,
11.547458769470214,
10.248987769470215
],
[
10.829947769470214,
7.283947769470215,
11.827273769470215
],
[
11.646876769470214,
6.903607769470215,
11.383867769470214
],
[
10.370137769470215,
7.854037769470215,
11.140667769470214
],
[
3.70025,
11.181347769470214,
4.35095
],
[
4.13216,
10.403187769470215,
3.8758
],
[
3.79937,
11.049087769470216,
5.33655
],
[
11.918712769470215,
0.324104,
5.33356
],
[
0.350848,
0.883244,
5.26169
],
[
11.709555769470215,
12.147092769470214,
4.53855
],
[
0.64289,
7.424917769470214,
5.60369
],
[
1.20247,
6.817947769470215,
4.97191
],
[
0.0111176,
6.866277769470215,
6.140907769470215
],
[
9.237057769470216,
11.964532769470214,
1.90699
],
[
9.262367769470215,
0.264034,
1.201
],
[
8.429697769470215,
12.072563769470214,
2.47998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 444329830038658206202630074134582555496245884629592204939321398512565226705416489349877916877700130957262938856204022533595937112532649946516083368782197 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.4118532452867498, -1.782197452615986, -0.8296430436087304], [-0.282664050940742, 0.6512212213774884, 0.5395108176224994], [-0.02998817893091743, 0.9300007111721679, 0.03687770267105859], [1.8697019841703484, -0.3251075864724646, 0.6991993242129839], [-1.1758711425414516, 0.5056217292584902, 0.28598097527722705], [-0.6069594267605414, 0.02625409140817293, -0.6853401397713494], [-0.5871723621149914, 0.4545691077217686, 0.005784908579685106], [0.7140211929306016, 0.023046314653789247, -0.13067875312438748], [0.08775647730406773, -0.3881321843566407, -0.029115345187359174], [4.468155965260107, -0.63715388898429, 0.43768744156679895], [-3.902075928903598, 1.331353325944081, 1.8640429617372027], [-0.5377328872028905, -0.5863267610617627, -2.3133650065132962], [-0.7919552551286787, 0.7042989490263012, -0.22809286173945775], [0.6059837332375853, -1.051220874464236, -0.8808951402657008], [0.07479883367764474, 0.6420453658460433, 0.959306208186112], [-1.2183376610761596, 0.04776518482670816, -1.8358259050533117], [0.16484363752421888, -0.612284545188053, 0.40177888443105364], [1.216607431228784, -0.058393739603443455, 1.4704655402393354], [0.374156783975383, -1.5775489884876837, -2.3638582304301896], [-0.6895811542844654, -0.34011939019588455, -0.4833672441037756], [0.15713262320190524, 1.9683207490550951, 2.7330606595167843], [0.015236993788518212, -0.9000751067191893, -0.1270192519509534], [-0.4555534740760399, 1.0061525065349783, 0.5269222029685366], [0.6343135367285733, -0.07499614059006475, -0.373643786003091], [0.9853333749629236, -3.6617734552386505, 1.0202848851630406], [-1.664021453115541, 2.630977098521629, 0.037376910841559516], [1.2995023529391356, 0.8834536255036747, -0.9368652571581214], [-0.33477432425634807, -1.412678465186388, 0.11264576861232964], [-0.16022578849045901, 1.065448654236765, 0.17290373330696793], [-0.20808594082006823, 0.022044602636887633, -0.632301439863455], [-1.0826728972286834, 1.6873426965220213, 0.21653501308730244], [0.33669232090169693, 0.2991567406112265, -0.1433449896186209], [0.8335978546884458, -1.938555591981447, 0.15716341175307408], [1.2809381575090242, -0.5553951081762251, 0.6101293466062344], [-0.2558103633395951, 0.3182924756250076, 0.592631909427888], [-0.877525745299759, 0.010575260228303612, -0.9291160823780209], [-1.6326301401702996, 0.3396809785729029, -0.7802122415279448], [1.1828874630754207, -1.3764737308612296, -0.6893643335015862], [0.6107017534730352, 0.8793730583698893, 1.5537073752022938], [-0.035615328708979675, 0.12776771729345218, 0.13767859527885754], [-0.47597365540759706, 0.019236903591072534, -1.5867205076034714], [0.3870940464482153, -0.023342448479045572, 1.405089737785618], [0.42719461660014607, 0.695322568615105, -0.09998430217531953], [-0.7621337246514822, -0.4795685439877332, 0.359204389146472], [0.30214886741495856, -0.6546946903192122, -0.3226293249241561], [0.3151299276859325, -1.0913327192968763, 0.11013975400381258], [-0.37728290602293446, 0.054540834291681196, 0.14997710372532796], [-0.14182377500594087, 1.1253779186245583, -0.2965692013883468], [-0.607440768898533, 0.49739121234039824, 0.0995515278926928], [0.1329909299530106, -0.912373181524094, -0.09919984458286282], [0.15702031003637384, 0.33500762341872603, 0.12461687767665257], [0.14897365714216332, 0.5966561031581248, 1.658162955562147], [-1.3274071876956808, 0.19370942199048416, -0.7449615186474546], [0.9970373608227395, -0.8181775606100816, -0.9737681544041504], [1.4560946587501062, -0.735312993809333, -1.893782100316905], [-0.5720642899639731, -0.47536655721553545, 0.8679769580217618], [-0.9676884996522195, 1.0314294734030283, 1.1690759792060195], [0.3958141446940485, -0.2564053195678155, 0.8742821063878872], [-0.4265341804954962, 0.4456664463767513, 0.09071044365001309], [0.07415661051875673, -0.38446964769224634, -0.7220782532223904], [-4.35089928587907, -0.5120179423534248, -3.3183640264833576], [1.9746952800717417, 1.1937415114663503, -0.34394454244743833], [2.2001975670973595, -0.5092252906699415, 3.676690725100735], [-2.126079550677955, -0.42649298454674917, -0.22045686740802029], [1.096488717513742, -0.18566537094566815, -0.033866625730902856], [1.233341659251396, 0.46188464093611076, 0.23155332143420876], [0.0582831610041751, 1.8299760803312328, -1.6195515105470302], [0.11256641220579587, -1.0721527528433876, 1.4259522335142487], [0.0073275884498701675, -0.3699673728085923, 0.35181340229968794], [-0.30330148669674406, 0.03917144973313698, 0.9673545956465855], [0.6696856792474758, 0.36350351162939953, -0.07244893003280065], [-0.25902668283282426, -0.624526246589409, -0.9056560736704983], [-2.6845578503867213, -0.48955530924714624, 1.4683623786454076], [1.4935569536159636, 0.6847980878141516, -1.9498085906128741], [0.8447077516031728, -0.0628923372066198, 0.4596860781977163], [-2.175393269535986, -0.8608478906806959, -2.247729019120124], [1.8922730276680664, 0.956084251352528, 1.7518902435851404], [0.3821657100533726, -0.10740998034736424, 0.3583969485510301], [-0.5035272404958777, -0.40566431286024773, 0.16953737383198644], [0.5188000964418843, 0.023592486205861792, 0.28880051273778734], [0.20073181350637367, 0.22565232700737017, -0.5393330245805386], [1.359331879766805, 3.211800948113919, 1.4903783609389551], [-2.595726375641139, -2.7581685061741883, -1.6664498458837875], [1.2995673991739995, -0.5139519837367067, 0.2075842175284859], [0.16205532225639319, 0.045313809055476634, 0.05495452834541459], [-0.127405626586044, -0.20205268571567336, -0.12054715158201115], [-0.15299871815553162, 0.5255518956207406, -0.09859621552332731], [-2.5807874237007664, -3.0609847479588495, 4.629297171095882], [0.8723437285889477, 3.330354215776574, -2.0226820557385525], [2.091847885476997, -0.487603922201234, -2.3694001696405804], [0.7758498073764165, -0.7207599828624852, 1.5009158509868814], [-0.1217522414932534, 0.22069493662762157, -0.8569060888479532], [-0.8878290689021757, -0.05777580037223792, -0.30498618417971496], [-0.24266148378267274, 1.814789952698378, -0.764817965943526], [1.8795196292191156, -1.4712330858107274, 0.47142909179845033], [-1.4525648164048337, 0.3868603136442717, 0.4396301557813961], [2.785032601172914, -2.0067500646125933, -0.8287280599049804], [-1.7005210637054151, 0.10997670477508746, 1.09742538329578], [-0.8274314716233632, 1.8418275043234065, -0.40091767228145764], [2.46160971218342, -0.07270000849937469, 1.9835242223505802], [-2.0769696433558305, 0.8271756230995658, -2.245014422918477], [-0.19979037766711244, -0.17340502295698448, 0.1931209703857502], [-0.39412077437976245, 0.4187394733509912, 0.075467508972044], [0.3072042607885685, -0.36653293160778677, -0.07477758524092258], [-0.07968510684060898, -0.016888517691708602, 0.08435065644660225], [-1.0845549016240743, 0.5326809629618066, -3.0314884486559714], [-0.6520277946897988, -0.4115219431305105, 1.0705959796223157], [1.6383281903443636, -0.1317190592406416, 2.2252056761946393], [-2.445604001991282, 0.11264360040450085, -0.5976144510184506], [1.5571591620657297, -0.6177527653322648, 1.1379795425254937], [0.8482939673519938, 0.6906175576266277, -0.33754269201214887], [-1.6043350280045723, -1.1259676711539894, -0.53653170006574], [0.6529384419778912, 0.02855169788018657, 0.4582203697054533], [0.533569928171611, 1.054794080966084, -0.2374196245357867], [-1.1295105227462348, -0.918288052481037, -0.70121575749376], [1.193442298785977, 0.6023758354104765, 0.25047136838197925], [-0.2645959414618578, 0.2987040188165748, 0.3846214222402617], [-0.9661273900154896, 0.9528883130128896, -0.235442218995929], [0.9136480877274232, -0.05086051832309072, -0.5815090032661883], [-0.10435714372442599, -0.8785274573166606, 1.059065450388803], [0.18171142714908423, -0.764193522088834, 2.3646951586521032], [0.1494571674879838, 1.410076615791838, -2.0958547335446034], [-0.1948741832361109, -0.3213353384919334, -0.1630726453696621], [-1.3677358533112003, -1.0723782464575822, 0.485192875095618], [1.2729331342051264, 1.0819660614764974, -0.5388343367799165], [0.1672191260214427, 0.26959279322409035, 0.22103577889830758], [-1.4645636785293654, -0.6687360042184651, -0.45317278188002696], [0.20823164438616298, 0.3033691347810023, 0.3819185343608904], [1.8149113723367905, 0.07208683932539249, -0.09058598852064048], [-0.4283455013156685, -1.0498939312730153, -0.1667382175250168], [0.10906605748699509, -0.021253987334197148, -0.1364401149670519], [0.5154263650602848, 0.9765824881659216, 0.3345041655608807], [-1.332788679526741, 0.47935172320485403, 0.1983376784218222], [0.2422170011777705, 0.06690829174710718, 0.20284234700691917], [1.2181728772811715, -0.6957041731929722, -0.38253820815835893], [-2.475772445721085, -0.18530414752139152, 0.6197735350286984], [2.488673282302394, 0.21443965704155848, -1.6771347740640714], [-0.4248460138799992, -0.06523703715267479, 0.9520036842187427], [-0.5831221498908091, 1.1870504221067, -0.16277776910494646], [0.10695899311897564, -1.0116901093297117, -0.5883215122642508], [0.9458546468162904, -0.12927201988506765, 0.4894208803617612], [0.3062862415938582, -0.3018873815508063, -2.3597863361277196], [0.23680472079554146, -0.16538612312298248, -0.48800287244173157], [-0.5927836839759034, 0.0731592349175127, 2.5272240174983045], [0.888076244594658, 0.02974455909927443, 1.425783113303603], [0.9312279168032637, -0.058235460431941694, -0.12243739516715148], [-1.489190183048778, 0.11911613441500886, -0.864867747995275], [-3.3064735747502656, -0.5714875466815146, -0.3633361259850168], [2.70034673979598, 0.8447944799163245, -0.24045815098705492], [0.6565073120640819, -0.014225351379760734, 0.41094476620648623], [2.232317397873075, -0.619383257619516, 0.18090875661086567], [-1.6424174303094639, -1.1108552625873138, 0.10288709881650544], [-0.41446506843731185, 1.5887282680529318, -0.2759161545359775], [-1.2689696502940957, 1.297069623755232, -1.7557713355986768], [-0.1467746607622031, 0.23669544312097038, -0.256538881170069], [1.407375028837164, -1.7625404804401634, 1.9219774749225083], [0.46149002711127074, -0.3078699005920075, 1.3824840029626393], [-0.01633228565531046, 0.29830767042547174, -0.024345114507391852], [-0.06346214222402617, -0.07706461085873172, -1.3355292942223331], [-0.047671951890070126, -0.7293504222801567, -2.436896479350856], [1.136791364635316, -0.500842999203834, 0.18429983365509536], [-1.359973669284127, 1.2659905327373364, 2.5034561232790935], [0.05743669266781495, 3.1389881928074477, 0.37716322095078514], [-0.6386065882295803, 0.1317528832827707, -0.09700865375108628], [0.3717023727131912, -3.2583610430293852, -0.19049093428942626], [-0.675700287764543, 0.7618171663084788, -1.0163734382399008], [0.3683130302352245, -0.2366611854372755, 0.4630988373202339], [0.25233125705751647, -0.5277591311904501, 0.5114932360588572], [-0.5854031045266976, -1.0598850329480862, -0.0574444982159986], [0.0488237038887241, -1.0151722511027506, 0.16118283542608752], [0.0543682449485094, 2.2717917896040505, -0.3682844098918845], [0.9746311011200094, -2.7726434616391997, -2.184842319253859], [0.2703455949822467, 0.01385415419947165, 0.25025281303283703], [-1.205081238410929, 2.81853141212774, 2.118655607072174], [0.35493692249784475, -0.410211478318789, -0.06405146111189167], [0.26581924431886184, -0.4937139318627681, -0.2576646146747775], [-0.46907008168072534, 0.42827351681575265, 0.12763068655867257], [-0.5821421199521953, 0.20986907493846627, 0.7797742635465288], [1.390831603103486, -0.8022412330684651, -0.3009385738049272], [-0.9180191947102668, 0.8091925073675702, -0.6439447159040647], [-0.49062640391456913, 0.6615592363051658, -1.3663525367164313], [0.1856224404306581, -0.7602083560995155, -0.7802209143592599], [0.07114540348613127, 0.15010502798722666, 1.7888018136624846], [0.11238601731444045, 0.8750886797001975, -0.2303464969567035], [-0.9298489366241524, -1.373234428365015, -0.5044205421213398], [0.6825865158287844, 0.6416420791898881, 0.20124654604492875], [1.505148192668682, 0.5674850350295656, -1.58993379160574], [-0.7833561428796921, 0.8452107758194525, 0.9721029707916388], [-0.8606917797170228, -1.205592935458524, 0.9191249807029502], [1.7746997899440256, 0.4345825679559697, -1.9342928953900433], [-0.1106787704700501, -0.22450100865028194, 0.5501263631522619], [-2.1020688171819195, 0.2150203030981088, 1.4063776532359202]] | null | [] | null | null | null | -26.409735 | null | 6.120497 | 1.654863 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 9986310774334167231673885667643726451084721411009688344490156677734653312959843207379802393177644671150741892843834100192619964086148398869379869158662735 | PO_9986310774334167231673885 | null | null | null | [
"water_90k_train_8844"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 5042300416181645129685079985579629365746533302504994153573266169913579445742843632229119378740368349297606930547781814659703299472870849758360836655303955 | CO_5042300416181645129685079 | 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
]
]
| [
[
8.377347769470216,
9.527447769470214,
10.093617769470214
],
[
8.122407769470215,
8.758047769470215,
9.455127769470215
],
[
9.292047769470216,
9.274227769470215,
10.513817769470215
],
[
7.503797769470215,
8.105927769470215,
4.35815
],
[
6.892297769470215,
7.4573377694702145,
4.83239
],
[
7.266837769470214,
9.031037769470215,
4.69389
],
[
4.91471,
3.07448,
4.24431
],
[
4.00989,
3.03694,
3.84549
],
[
5.48489,
2.50603,
3.6853
],
[
2.84237,
0.972547,
10.345957769470214
],
[
2.64521,
12.436344959470215,
10.559567769470215
],
[
3.17843,
1.5018,
11.191767769470214
],
[
11.481217769470215,
6.672867769470215,
7.902097769470215
],
[
11.753289769470214,
6.809517769470215,
6.909327769470215
],
[
10.617787769470215,
6.156047769470215,
7.942257769470215
],
[
2.76134,
11.373347769470215,
4.71105
],
[
1.92031,
10.867377769470215,
4.38143
],
[
2.68238,
12.317132769470215,
5.02386
],
[
9.453767769470215,
1.11303,
5.75347
],
[
9.201087769470215,
1.78036,
5.01268
],
[
9.294647769470215,
1.51323,
6.679897769470215
],
[
12.140002769470215,
7.250377769470215,
5.35399
],
[
0.212541,
6.728807769470214,
4.67586
],
[
11.417017769470215,
7.912477769470215,
4.97886
],
[
8.463987769470215,
2.6837,
3.78905
],
[
7.850577769470215,
3.46166,
4.06522
],
[
8.607007769470215,
2.59349,
2.77546
],
[
11.741202769470215,
12.272413769470214,
5.30207
],
[
10.762347769470214,
0.0215612,
5.61454
],
[
11.876504769470214,
11.253387769470216,
5.39413
],
[
8.150387769470214,
11.619514769470214,
4.02278
],
[
8.580777769470215,
12.411957169470215,
4.5193
],
[
7.5367777694702145,
11.134847769470214,
4.61519
],
[
6.8610077694702145,
8.087997769470215,
7.815617769470215
],
[
6.635017769470215,
8.739187769470215,
7.151757769470215
],
[
6.06592,
7.945407769470215,
8.447967769470214
],
[
11.861158769470215,
6.830057769470215,
10.679747769470215
],
[
0.129741,
6.10699,
10.895607769470216
],
[
11.794917769470215,
6.8656777694702145,
9.646177769470215
],
[
3.72237,
11.892304769470215,
2.31406
],
[
3.97352,
11.035667769470216,
1.77626
],
[
3.53446,
11.696950769470215,
3.3116
],
[
5.85146,
6.548097769470215,
2.75141
],
[
6.541087769470215,
7.252837769470215,
2.90917
],
[
5.68328,
6.14757,
3.65473
],
[
5.63399,
6.419397769470215,
5.65863
],
[
4.59476,
6.514667769470215,
5.73687
],
[
5.88748,
5.8897,
6.4212077694702145
],
[
1.41044,
8.708037769470215,
6.7680777694702146
],
[
0.600036,
8.395557769470216,
6.28617
],
[
1.27389,
9.636017769470214,
7.241377769470215
],
[
11.394087769470215,
9.706837769470216,
1.42912
],
[
11.276917769470215,
8.792687769470215,
1.76044
],
[
12.387112769470216,
9.849387769470216,
1.34206
],
[
2.2513,
8.472517769470215,
9.835687769470216
],
[
1.92416,
8.604617769470215,
10.777157769470215
],
[
1.95238,
9.250907769470215,
9.245777769470216
],
[
9.078127769470214,
5.24654,
11.001897769470215
],
[
8.468177769470214,
5.47953,
11.803253769470215
],
[
9.922637769470215,
5.81932,
11.198197769470214
],
[
5.75154,
9.247637769470215,
11.083547769470215
],
[
6.720937769470215,
9.415657769470215,
10.729977769470215
],
[
5.35001,
8.529057769470215,
10.495177769470216
],
[
3.23439,
6.7440777694702145,
1.87135
],
[
2.41126,
6.570267769470215,
2.47859
],
[
4.11437,
6.564937769470215,
2.32041
],
[
6.00539,
0.864318,
2.84381
],
[
6.774887769470215,
0.204012,
3.10084
],
[
5.08396,
0.418065,
2.77617
],
[
4.6892,
7.431197769470215,
9.131707769470214
],
[
3.73093,
7.775357769470215,
9.301847769470214
],
[
4.89861,
6.493357769470215,
9.410377769470214
],
[
3.37896,
1.48174,
6.02196
],
[
4.10098,
2.13882,
5.72278
],
[
3.62689,
1.17128,
6.945577769470215
],
[
8.208007769470214,
1.00533,
11.363167769470214
],
[
8.805207769470215,
0.243005,
11.516638769470214
],
[
7.9174777694702145,
1.04874,
10.395647769470216
],
[
4.49653,
0.537897,
8.219847769470215
],
[
5.42249,
0.110716,
8.410697769470215
],
[
4.02191,
0.881528,
9.065057769470215
],
[
5.05488,
5.00635,
10.360887769470216
],
[
5.97269,
4.57381,
10.346087769470214
],
[
4.7162,
5.29526,
11.307967769470215
],
[
9.828637769470214,
11.887432769470214,
1.74986
],
[
9.266407769470215,
11.886566769470214,
2.56428
],
[
10.247107769470215,
10.942687769470215,
1.65732
],
[
2.70006,
2.80107,
2.3492
],
[
3.31672,
2.42449,
1.61355
],
[
1.78068,
2.35965,
2.4196
],
[
3.06045,
4.42012,
8.546637769470214
],
[
3.67464,
4.81867,
9.270777769470214
],
[
3.52528,
3.66763,
8.088497769470216
],
[
1.55391,
5.80495,
3.76609
],
[
1.28716,
4.83412,
3.57488
],
[
2.18129,
5.84004,
4.57838
],
[
7.551367769470215,
1.67424,
8.495997769470215
],
[
8.208037769470215,
2.43761,
8.779907769470215
],
[
6.774917769470215,
1.96157,
7.887727769470215
],
[
12.008875769470215,
2.37669,
8.588087769470215
],
[
0.0827479,
2.2912,
7.6831977694702145
],
[
0.199292,
2.62327,
9.331447769470214
],
[
10.602587769470215,
9.158647769470214,
11.347147769470215
],
[
10.685337769470214,
9.353887769470216,
12.330499769470215
],
[
11.214277769470215,
8.362327769470216,
11.086937769470214
],
[
9.426317769470215,
2.52894,
1.15394
],
[
10.065897769470215,
1.91154,
1.61326
],
[
8.970037769470215,
2.11682,
0.329726
],
[
5.70718,
3.20013,
6.993757769470215
],
[
5.754187769470215,
4.15142,
7.403947769470215
],
[
5.28165,
3.30063,
6.05731
],
[
6.3351777694702145,
2.21051,
0.306466
],
[
7.123407769470215,
1.80057,
12.174992769470215
],
[
6.18849,
1.69852,
1.1929
],
[
11.994487769470215,
3.69161,
4.38655
],
[
11.194657769470215,
4.29744,
4.31485
],
[
12.192804769470214,
3.45855,
5.32815
],
[
1.04524,
3.22922,
10.575647769470216
],
[
1.57485,
2.51457,
11.055267769470214
],
[
1.60155,
3.58985,
9.795437769470215
],
[
7.262787769470215,
5.36637,
7.910927769470215
],
[
7.3820277694702146,
6.376917769470215,
7.881097769470215
],
[
8.157997769470214,
4.85275,
7.972837769470215
],
[
1.71291,
9.450907769470215,
0.9001
],
[
2.26863,
8.716037769470216,
1.31447
],
[
2.2429,
10.132517769470216,
0.320222
],
[
10.850017769470215,
9.549647769470216,
7.653737769470215
],
[
10.918447769470214,
8.625737769470215,
8.087177769470216
],
[
10.962897769470215,
10.365567769470214,
8.294077769470215
],
[
0.311464,
1.41367,
3.3287
],
[
12.303574769470215,
2.313,
3.501
],
[
12.276730769470214,
0.660443,
3.76556
],
[
11.851790769470215,
3.95095,
0.297729
],
[
0.0446152,
3.44539,
12.155936769470214
],
[
11.002777769470216,
3.40367,
0.308752
],
[
2.63334,
6.11523,
6.5261277694702144
],
[
1.9269,
6.869297769470215,
6.763957769470215
],
[
2.58893,
5.39771,
7.2100377694702145
],
[
0.0813491,
9.945707769470214,
4.00226
],
[
11.520804769470216,
9.582637769470214,
4.03642
],
[
0.327646,
10.053927769470215,
3.0254
],
[
3.66434,
2.66909,
12.175490769470215
],
[
4.65781,
2.52242,
12.325155769470214
],
[
3.39001,
3.68421,
12.167931769470215
],
[
7.597497769470215,
4.87549,
1.05899
],
[
7.2526177694702145,
3.92768,
0.883158
],
[
6.961427769470215,
5.39644,
1.6945
],
[
10.058887769470214,
9.064467769470214,
4.89202
],
[
9.952917769470215,
9.578927769470216,
5.7673
],
[
9.209837769470216,
8.620887769470215,
4.48642
],
[
9.962667769470215,
5.53651,
1.74123
],
[
10.707847769470215,
5.02323,
1.31995
],
[
8.990737769470215,
5.15494,
1.60111
],
[
6.592817769470215,
10.334087769470216,
5.8513
],
[
5.66401,
9.896757769470215,
5.67092
],
[
6.602457769470215,
10.751347769470215,
6.7686877694702146
],
[
0.796725,
1.64765,
6.3135477694702145
],
[
1.80159,
1.59801,
6.147
],
[
0.208473,
0.982347,
5.77295
],
[
1.46514,
0.43472,
0.772007
],
[
2.3446,
0.082709,
1.184
],
[
0.982002,
0.888927,
1.56633
],
[
1.52392,
10.767187769470215,
8.652037769470216
],
[
1.97805,
11.575762769470215,
8.196007769470214
],
[
0.672517,
11.135287769470215,
9.097527769470215
],
[
2.64822,
5.18275,
12.108388769470215
],
[
2.80951,
5.96712,
0.302781
],
[
1.69061,
4.79399,
12.141367769470214
],
[
3.67048,
10.814067769470215,
10.982187769470215
],
[
3.23102,
10.376487769470215,
10.198307769470215
],
[
4.63234,
10.512337769470214,
11.049847769470215
],
[
4.23029,
9.304877769470215,
5.6811
],
[
3.77219,
10.137937769470215,
5.27009
],
[
3.5032,
8.811157769470215,
6.18061
],
[
4.65197,
9.491557769470216,
1.38163
],
[
4.85257,
8.614987769470215,
1.8777
],
[
5.11067,
9.537907769470214,
0.459134
],
[
11.406647769470215,
0.409107,
12.091963769470215
],
[
12.414958469470214,
0.513136,
12.287754769470215
],
[
10.923687769470215,
0.117062,
0.521588
],
[
9.863907769470215,
5.74713,
4.41721
],
[
9.940867769470215,
6.642857769470215,
4.79552
],
[
9.876447769470214,
5.71944,
3.36172
],
[
9.442597769470215,
3.6734,
8.804237769470214
],
[
10.369057769470215,
3.21704,
8.782197769470216
],
[
9.229107769470215,
4.19237,
9.684887769470215
],
[
11.462945769470215,
11.879827769470214,
9.196167769470215
],
[
11.676375769470216,
0.395721,
8.833467769470214
],
[
11.124767769470214,
11.828833769470215,
10.155937769470215
],
[
7.3340277694702145,
11.537077769470216,
8.170757769470214
],
[
7.468887769470215,
0.06157,
8.484977769470214
],
[
7.921757769470215,
10.887187769470215,
8.759707769470214
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2788259353864896703295542885986570343793214426871489375678416334530461641233027913664810332425003271708806332046325101095883987920321520599721854394428228 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.1818749100193751, -2.065391413550085, -1.1164795936951986], [0.03706330126120313, 1.3039298333255276, 0.5583959078112722], [-0.8587447290867682, 1.0181860599847705, 0.09161328538992182], [0.42252126144596913, 0.2999294898814077, -0.4051608550024024], [-0.4558960509129889, -0.9988976831398424, 0.54438928523728], [0.051042647780709195, 0.7776797747839165, 0.11467954755573594], [0.11446316041442257, 1.9777220982007344, 2.8496668765491844], [-2.7071549123783853, 0.24583313819462874, -1.022409728835256], [2.4911320299802435, -2.203566962063301, -1.7088773366775771], [0.5097456605488515, 1.0650106762553488, 1.6873557057689939], [0.38081144744350953, 0.3123849765746826, 0.2805947133889435], [-0.7422295767831775, -1.309766648800634, -2.0524862405531183], [0.4133280602518937, 0.5113284522638691, -1.208459306208186], [-0.05891020670826157, -0.039866360342264616, 1.3394233954828425], [-0.5000234166445509, -0.5028681053159252, 0.14718705389123923], [0.26717957791064556, -3.478729013916425, -1.1115534255081845], [0.5398794129533939, 1.4832666392605198, 0.8618973032698309], [-0.9777403111464963, 1.9306069420810978, 0.620588781172324], [-0.3667198311226286, 0.35414032294154685, 0.16572609811053696], [-0.02391034547356261, -0.14438572937644079, 0.3078430148149305], [-0.01568247376902169, -0.23967716252712426, -0.5005828142643791], [-3.0831394955534392, 2.492983679466031, 1.1157510758647247], [0.8919139724516186, -0.8429645125088245, -1.770953126815874], [2.049472431671098, -1.7034177893646805, 0.6710039496073809], [-0.46370159909663783, 0.497694761436429, 7.857324986600475E-4], [0.8108620273957394, -0.8730635735881064, -0.6115386816949487], [-0.17162102155545494, 0.4681420887300026, 0.64881451068753], [-2.579868103581359, -2.1206113305337433, 0.9980347364239834], [1.9856100382818775, 0.5261676666441173, -0.797969863645746], [0.4462041619182915, 1.3154473533120676, -0.5092122814229687], [2.6851085751752346, 2.9728210812245344, -2.150623663299873], [-0.3753419263746004, -0.7981693387659948, -0.19045450839790257], [-2.2696409274378895, -1.8370661199313807, 2.4320483666456783], [1.619438763739933, -3.3442480915434687, 4.31342398176624], [-1.1163018006532377, 3.638100962163906, -3.9305748526052313], [-0.0935954609870029, -0.22251102750501722, -0.4002476960623611], [1.5898557361239036, -1.757453864873819, -1.5409626495846582], [-1.4950790355117751, 1.5105036660057969, 0.09093160084854982], [-0.14351627803709543, 0.2156221975913813, 1.244928561888457], [0.2476167059545925, -1.0391352840265529, -0.5173213787026485], [-0.2399325774093559, 1.1755545841984483, 1.2751620518531237], [-0.03429176792197227, -0.12462511686640197, -1.023584897478461], [-0.6211481787921521, -0.6981065474672731, -0.9442978735952181], [1.3826054226010516, 1.4994631517415913, -0.1725672274519395], [-0.6252287459259375, -0.9461712051592939, 1.23867978692588], [-4.812901010037935, 2.24621127363997, -3.465216742727397], [2.5142407890195018, 0.25305457118920127, -0.5513709144459882], [2.268192564608257, -2.475898201775155, 3.7767231614898535], [2.3282779399597233, 3.3956953269050305, 2.589668402967496], [-2.0373651591551276, -0.6944249305739854, -1.2580592284996175], [0.22525858046566166, -2.7182778185400847, -1.1935940733339925], [-0.2726677455668823, 2.130012679679383, -0.5029548336290769], [-0.9650866502576698, -3.125181045353704, 1.0587185371361965], [1.2776511544405764, 0.5583265251607509, -0.8424441426299146], [0.5599743631106323, -0.018737001594066396, -0.45818567838019264], [-0.3451465968677202, -0.1236750081958256, 0.8111699129074279], [-0.1801394764732105, -0.05360243394338029, -0.2836692320901697], [1.0459044288680395, 2.538524716701965, 2.463951376638515], [0.2099922291431416, -1.1631784539117072, -1.293982095807033], [-1.1315703201835865, -1.5014535665284217, -1.1663917379139759], [3.0894619895821953, 0.2878907327328265, -0.9150574228161378], [-1.8448109582958232, 0.07946655149146681, 1.236914865753244], [-0.7071262920350452, -0.47457732956585547, -0.1681566590866121], [-2.655920161384045, 0.5902338715692448, -0.5456598550249517], [1.4068763410365421, -0.11368867657797828, -0.4207424637432287], [1.2211780133318764, -0.35806347818696194, 0.7176941369925743], [1.5828610976682227, -1.0455922069406933, 0.262932492415609], [-1.9884026899653606, 1.380979266729458, -0.4909689807515181], [0.4955829270111862, -0.23988617776181978, -0.09320431629468894], [-0.1843674817393537, 2.9597120966916615, -0.47893976371738367], [0.381951491119888, -0.9593322266800575, 0.0707533915106858], [-0.41388528966389304, -1.902441922385098, 0.8165514047384882], [0.04473056114953175, 1.066931708391658, -1.44921710351718], [-0.4321229529949889, -0.45044084001574985, -0.4380603733133511], [0.5931002423189069, -0.9904676911015016, 1.4930192380744234], [-1.6918655780528802, 2.565648996640145, -0.014376475465427493], [2.0912624693632234, -2.584148145835393, 0.5916171881640137], [-0.14957902076796187, 0.12974425555017838, -0.6560042878478022], [1.3530137221537069, -0.5963048534898605, 0.8052637147818003], [-1.8009090861784556, 0.7769078927968667, -0.2739478554690007], [0.2975349211552905, -0.44435684884816123, -0.28678321217387986], [-1.1519558101898828, 1.0524957806675652, 1.8647324518267585], [0.13261929913115575, -0.03091530459850862, 0.33746723837970694], [0.9934901728148368, -0.9746311011200094, -2.319991049638083], [2.1586503686820593, -1.433181038415439, -2.0294728826583266], [-1.7975960646160623, 0.179668541732797, 2.2048939052545213], [-0.2698581818623344, 1.4674473949416578, -0.2046159410108705], [0.6819013621548863, -0.12343000071117216, -0.014814887088409109], [-1.304137981277092, 0.3112358264254232, 0.5558244133263257], [0.587727423319162, -0.01197214980408074, -0.06730897655386782], [-0.2990331527649853, 1.2095694286165273, 1.4901702129873915], [-0.5089304144052259, -0.3673277965978217, -0.40492755584002443], [0.7334266529982845, -1.4261083444779217, -0.8009489812025055], [0.44963860311909704, -0.6307490030580404, 0.6285764588135914], [-0.05876623770842982, 0.6113565522373303, 0.050829296130356125], [-0.5796183260394823, 0.11434867904106238, -0.40160759601257906], [1.156695512503621, 0.9810663419558622, 1.1341374782528755], [-1.604981153937552, -1.1602427005115237, -1.1885204670146208], [0.5600784370864144, 0.6682503256648159, 0.22172743719569205], [-0.166422092823579, -0.6306709475762038, -3.0488124292080143], [-1.089017073335727, -0.12366633536451042, 1.6272616575862122], [0.555208642302949, 0.38602295178079243, 1.2460430207124558], [0.9591110694815208, -1.6536530832782608, -1.6702225275058844], [0.253839028781658, 0.5102270026868432, 1.1696353768258478], [-0.8420061646484989, 0.9119135214643902, 0.3480871203251271], [-1.2818097770561983, 0.7235222796363655, -1.219569203122913], [0.7820855730920204, -1.1804157061505984, 0.3950617765774579], [0.6256233597507774, 0.0476420306220328, 0.7051315408325571], [-1.3405898912947323, 2.530905634391592, -0.884364272791767], [0.6450028013245148, -1.960298380088567, -0.1900611954977598], [1.02208016124528, -0.5986118266196946, 0.9327456622834177], [1.7217695004275706, -1.1416741686657543, -0.29516290179059274], [-2.3749898094232047, 0.8310567151131024, 1.6985913587377908], [0.3711889410993334, 0.40826833046262617, -1.025779123801198], [0.24537911547527982, 0.1956170112382548, -2.243570396504502], [-1.0351457816215766, 0.8184550912121669, 0.03376632443674297], [0.5238606935142833, -0.6717584859318003, 2.2537956646250823], [0.35097127037898534, 0.6497511764695678, -0.4933149816222704], [0.36713439245949353, -0.6282208727296695, 0.2511318044866291], [-0.16290222423431908, 0.15750642223158887, 0.40208460173491317], [0.8859817558320454, -1.0154020811326023, 0.015904324794063618], [0.04239856690135348, 0.30003313021562394, -0.03777477697814273], [-1.1935246906834711, 0.6857651085057925, 0.004318363159200226], [-0.36702815027588276, 1.9400429825519978, -1.2445556301419047], [0.9069309798738276, -0.28242988449523254, 0.006895377901278896], [-0.6187718230117968, -1.6111171820930317, 1.2968831578819557], [-0.07330190299264717, 1.3275372801654082, 0.7775323366515585], [0.21468119539368583, 0.7464836005432662, 0.052225188330532], [-0.09014020499104096, -1.859632827013441, -0.9817775141237057], [1.6283067337596897, 1.2304969705800217, -2.677701977232083], [-0.030665700513258155, 0.2172431497641857, 0.5862703876582142], [-1.2301327116647847, -1.651727714726294, 1.4844287986567517], [-0.5959275853276509, 0.266742900853927, 0.6065518036887285], [1.2949057523420981, -0.24050888705024864, -1.0893076131847852], [-0.9175985623914812, 0.05494845736349397, 0.4111138864171319], [-2.567778176728018, 4.573574229895943, -1.47594676963052], [2.71267083309483, -2.3232867255378458, -0.9436777661561838], [0.13778874023656015, -1.8761285521748858, 1.9841226477113265], [-4.188968852393614, -1.6668531325399425, -0.40219691490044457], [4.0308718103494625, 1.6491648930726628, 0.5717000310487361], [0.4014935482807846, 0.19288853850650375, 0.12028609935942468], [-1.259707066449499, 2.2363502644346265, 0.03042641709727274], [0.7760753009906107, 0.15859269435381337, 0.052707831393220966], [0.778399619783075, -2.4192169127148913, 0.020734875015827915], [-2.1436203520128774, 0.4272705038741538, 1.052404715938756], [0.15675925781378736, 0.3733922738949512, -0.018304053854813335], [0.955585563551906, -0.8141880582051055, -1.1860183551801955], [-0.05928877579516854, -1.1107815435211348, -1.5584600867630043], [-0.5990194496915074, -0.3521581473444658, 0.05396799378331451], [0.7469302513559971, 1.17119215004692, 1.3343064250068948], [-2.9283381294090503, 1.2411688895133328, 1.5501731964413636], [1.0985441785354362, -1.4029952490230055, -1.131006586148101], [2.6045769999982653, 0.5221217908355926, -0.4009406552844429], [-1.245969301646277, -1.5012410821612001, -1.6474693545505479], [1.0988043634748912, 0.641789517322246, 0.3524486871935238], [0.46306848241063076, 0.8887267069432953, 1.146114658299119], [-1.4807081540225457, 0.526254394957269, 0.465019869456543], [0.3150067734812571, -0.3685749497409425, -0.5316619052822746], [1.1419516992678396, 0.48132912874471173, 0.547090872191954], [0.5749870341171838, 0.45690209934554815, 2.8559113150961037], [-0.781456792821671, 0.13942877263825795, -1.0959119742312837], [0.17164790733253196, -0.6559305687816233, -1.4245905989977674], [-0.027492398263352258, 2.4969905275336375, -0.3402551200059669], [-0.2591368277905268, -1.5224678368050677, 0.5240341501405866], [0.2433934707456727, -0.7167401255479061, -0.3304340058246735], [-0.9489595204271196, -0.5542589672739383, -0.2042378055655293], [-0.31848934889586183, -0.295070969778652, 0.24106524917911654], [1.4339312383242009, 0.8737617365089773, 0.19288810486493801], [-0.8823001389387576, 1.2112476214760117, 0.9578231540312188], [-0.6797461635730677, -0.6269459665263403, -1.1185046998072896], [0.9025815549692722, -0.4830636950077448, 0.21543920085063129], [-1.0503709369953496, 1.3948557968337227, -0.7488903112332246], [0.755048021466992, -0.8210916319319772, 0.30978442810483026], [-0.21859914694031185, -0.6689484885856867, 0.4401071615037302], [0.6970658077094533, -0.5932563532825799, -0.4788226804946289], [-0.216184197060604, 0.857977183515376, -0.684221344531693], [-0.43127431645079994, -0.2883963587985006, 0.936869593573779], [0.3063504205455905, -0.33444215481697726, 1.9574840463267957], [-0.9633997845668701, -0.25033130215623933, -0.376842326192124], [0.45312074489213594, 0.30326202531426005, -1.6708729898545218], [-0.27588883511733475, -3.8524066239616452, -4.054357837550931], [0.21042847255829444, 3.200808134421947, 1.0990515391673734], [-0.0021747991805908975, 0.3296335034942837, 2.8616397201797703], [-0.04909299530105999, 0.3658451760844942, 1.020354267813562], [-0.7588293759204041, 0.5935165382220349, 0.35471749986557116], [0.9154173453157171, -0.8881803185704399, -1.2828071526574423], [0.7481314384931477, 1.4190703418656647, -1.3573761563052351], [-0.8245304095484404, -2.006979894642445, 1.4404401982262325], [0.1489550105548357, 0.7271605323730774, 0.07913568297679324], [1.7882727709522597, -2.2842850031135464, 2.6699441296206676], [0.012364552056935403, -0.05344242020561549, -0.6597205960663506], [-1.956235158617412, 1.9226496193494336, -1.9348739750881592]] | null | [] | null | null | null | -25.390546 | null | 6.341704 | 1.937699 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:46 | 10302810553228786604321346015281841954359840871884615502338885434923546286987980906206409744181263547509966023958813758956879057326740608049765413949457080 | PO_1030281055322878660432134 | null | null | null | [
"water_10k_train_9180",
"water_90k_train_77709"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:56 | 1822517310068971920059635832662692452645812682821793574707522792777879261467402278842240637803546075994491134283462571195326442092227739689826230408219440 | CO_1822517310068971920059635 | 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
]
]
| [
[
6.57225387,
4.78758077,
5.051377120000001
],
[
5.08553427,
4.74707293,
4.85229987
],
[
4.345724880000001,
5.93610845,
4.972291520000001
],
[
5.02189592,
7.16478897,
4.846748900000001
],
[
2.9373327600000003,
5.81735958,
4.98222287
],
[
2.35158367,
4.4885987,
4.79115769
],
[
3.09980015,
3.35646161,
4.85254866
],
[
4.47534317,
3.46010668,
4.852419680000001
],
[
7.27786049,
5.799961440000001,
4.92958682
],
[
7.20890013,
3.65872614,
5.3199900200000005
],
[
5.99405421,
6.92912983,
4.83197748
],
[
2.31988847,
6.73993209,
5.14712063
],
[
1.2952203300000003,
4.43082229,
4.83816388
],
[
2.6730075500000003,
2.3878138100000004,
4.89380489
],
[
5.0815503,
2.51400958,
4.95160961
],
[
8.16665189,
3.9338616600000003,
5.53294463
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9182523084786373623617087509368773186600274000492687421730372421483360076627153934642884606870869407100288511337785442748937246567849705492901184123407753 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.06724912082405918, 1.127014961594368, -1.001186333040866], [1.5337269480848903, -1.991731345850769, 1.0103587719396243], [0.4217305602651977, 1.3241188272536446, -1.3926487356804849], [-1.4628702694093294, -1.3629597226908698, 0.6957880084796508], [-0.4788076920470793, -0.7160683404894007, -0.2928388947200406], [0.5287616055250971, 3.6527394832589306, 1.402962206457181], [1.1587405736159246, -0.3681921598704264, -0.5406438972703953], [1.0388311808496073, -0.1834250205647217, 0.5094918388695617], [-0.5488690765845065, 0.9267814190991008, 0.15819549299925104], [1.2399270507314746, -1.2722851144267222, 0.8798347049724687], [0.010434651429240398, -0.04219060544742673, 0.01917162818052325], [0.40752361782862373, -0.9093598575721663, -0.41616382273469543], [-1.227654355370466, -0.030190593153504912, -0.1321135311285458], [-0.6897092199350835, -0.964908761239398, -0.11968705184526798], [-0.36425547106972456, 1.1680762187952929, -0.23284061534960596], [-1.500260983089808, -0.35741938869592604, -0.5476797701283602]] | null | [] | null | null | null | -13,488.021133 | null | 3.948468 | 1.573184 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:38 | 11133883960230939405832450520737558073512732208838691690398873502605867515277663795939697749441919623944372191258966842995413455011867081169450851990566094 | PO_1113388396023093940583245 | null | null | null | [
"salicylic_acid_10k_test_5623"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 5020584610184392443600505712517099237827666899771442625430169748476278929349519216336502945350568779804968273059249551389153978752880816423933799014263193 | CO_5020584610184392443600505 | 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
]
]
| [
[
7.64618849,
4.60918118,
5.27893241
],
[
6.66918973,
6.83633383,
3.9967548500000003
],
[
8.389152150000001,
5.18371338,
4.2932968
],
[
7.98941439,
6.4441581800000005,
3.7070008700000003
],
[
2.60142387,
7.474300810000001,
6.08050576
],
[
6.494787840000001,
5.12604841,
5.77122141
],
[
5.99636968,
6.2746651700000005,
5.12015317
],
[
6.06737503,
3.19145826,
6.9081995
],
[
3.20472407,
5.14769044,
5.29062094
],
[
4.87441713,
5.05578184,
7.62767556
],
[
5.773162490000001,
4.335522,
6.89160309
],
[
3.52378041,
6.320377880000001,
5.57097435
],
[
4.74738126,
6.89318903,
5.40522695
],
[
4.2024256200000005,
4.42263503,
7.989443570000001
],
[
7.97853027,
3.6278357700000003,
5.55887853
],
[
6.454934420000001,
7.84348792,
3.6312942500000003
],
[
9.37978361,
4.89320571,
3.8793124500000005
],
[
8.48464931,
6.91264076,
2.8517967200000003
],
[
3.26784152,
8.37845719,
6.12490731
],
[
1.5461034900000001,
7.62907618,
5.61544636
],
[
2.2333706300000005,
7.25343328,
7.06466777
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8860327092512844319067261902738084579526792318141812074242892225371386342035524363185222013251130046094742082356327541915028577833869790824589361233611090 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.84095440379148, -1.549931864096522, -0.6159276199952112], [1.3417959196473395, 1.124131931659222, 1.4166920960718608], [1.6340439526997084, 3.0526036899020017, -2.361023791174048], [-1.647979709635712, -2.2258347173981923, 0.40260528685569963], [-0.3170290163130865, 0.18852195563892932, -0.87087815900514], [-2.7025634421093234, 1.7172118708243427, 1.1916195516982717], [-0.949561125027494, -0.11331140104260581, -1.0849359422334761], [-0.4579785259885414, -3.0230504474502116, 1.5483608660871382], [0.7978890028889906, 2.4574832603545067, 0.6871545657090549], [-0.11431480340250279, -0.8179676591391515, 0.12597455351904607], [0.6706904368373262, 2.955975540869154, -2.404452449678463], [-2.0057818341104583, -1.5616686276537792, -0.8163932421994777], [1.3176850497761512, 0.23748800840487078, 0.2372179163584808], [0.5486262861451902, 0.23142550763794578, 0.0019068926507859072], [0.03280609957515177, -0.49954623936583603, 0.7927526627714615], [-0.97944577635939, -0.2419093577375741, -0.13362483048209595], [-0.6289624699691281, -0.7753152178426389, 0.7646904137058002], [0.3206383870841101, -0.04753280917368889, 0.34674826660701547], [-1.0674118916604627, -0.43382721140679364, -0.10708374530212583], [2.014544438314272, -0.27455023515600696, -0.29750883387512844], [0.3513546178163792, -0.4003959778279746, 1.1761055419105662]] | null | [] | null | null | null | -17,637.587798 | null | 4.190814 | 1.959761 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:52 | 11514644259982490040182222699862093223647243050151564449021404388465123782486470530260931461824688142195212689713501933001553946188859172646288649959908936 | PO_1151464425998249004018222 | null | null | null | [
"aspirin_10k_train_2466"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 724788964728649442466758515282362553933169587816916583200103177326233540920974915573142151126483715238820295358489710866579295848002176242439790486719611 | CO_7247889647286494424667585 | 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
]
]
| [
[
4.12673381,
2.84965968,
4.47645837
],
[
4.17438502,
3.99073477,
3.4016193599999998
],
[
2.9368938599999996,
3.78218693,
2.58025382
],
[
2.2730892,
4.582013229999999,
2.04481744
],
[
4.62426702,
2.8880700499999996,
5.57402031
],
[
3.35656535,
2.0775884799999997,
4.23832742
],
[
4.2951700299999995,
4.93637458,
4.0110389799999995
],
[
5.07659456,
3.93080931,
2.64399377
],
[
2.68654746,
2.7148686599999996,
2.36148282
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4382142057524338473889728865071409153824910815467849225236422007669433119220961423177490062255620112363235078690733942297420586196216557812445605352862906 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.506434570199937, 0.7572993407793382, -0.5637682497224057], [1.6931172288939222, -0.39099970728726324, 0.7134227984857953], [1.678829532150365, -2.3053290945830267, 0.42993428699449654], [-2.2893972795127655, 3.3998068105284798, -1.533392892475875], [0.593252132468433, 0.0441723246115322, 0.27773391933865144], [0.22089139111419256, -0.378406177396532, -0.13075922645874397], [-0.3088726119346962, -0.5305428642229676, -0.9424109150110032], [-1.3700602669399047, -0.11952259457864953, 1.3725101538108144], [0.288674443960403, -0.4764780378509091, 0.3767301250382755]] | null | [] | null | null | null | -7,263.627116 | null | 4.376222 | 1.673788 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:14 | 11851141819946603456546795467884284515806490666063369058356009572672342807746536246696669716144602867522809831353439291886613271452831665063025305292961836 | PO_1185114181994660345654679 | null | null | null | [
"malonaldehyde_10k_test_1640"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 6543664665131104544581781058046844181544750892671292181978323712985259200290029128820043454813043317362519716641731297202427824786856468648355806379691407 | CO_6543664665131104544581781 | 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
]
]
| [
[
25.734174728393555,
12.842364311218262,
15.711328506469727
],
[
26.70499610900879,
13.30562973022461,
15.887402534484863
],
[
27.31410026550293,
12.797330856323242,
16.634876251220703
],
[
27.2397518157959,
13.532389640808105,
14.965056419372559
],
[
26.44258689880371,
14.628393173217773,
16.59308433532715
],
[
25.252511978149414,
14.931883811950684,
16.63883399963379
],
[
27.45771598815918,
15.285802841186523,
17.158466339111328
],
[
28.406476974487305,
14.960532188415527,
17.039348602294922
],
[
27.352705001831055,
16.283462524414062,
18.2040958404541
],
[
26.45023536682129,
16.866931915283203,
18.02170181274414
],
[
27.17829132080078,
15.600896835327148,
19.55777359008789
],
[
26.3344669342041,
14.913341522216797,
19.615589141845703
],
[
28.107173919677734,
15.038570404052734,
19.65309715270996
],
[
27.02701759338379,
16.383739471435547,
20.300989151000977
],
[
28.488216400146484,
17.296934127807617,
18.192276000976562
],
[
29.499187469482422,
17.163137435913086,
17.506296157836914
],
[
28.29520034790039,
18.43488883972168,
18.863197326660156
],
[
27.379562377929688,
18.600940704345703,
19.25585174560547
],
[
29.228734970092773,
19.53742218017578,
18.975399017333984
],
[
28.8424129486084,
20.256898880004883,
19.697345733642578
],
[
29.348737716674805,
19.919462203979492,
17.961618423461914
],
[
30.187721252441406,
19.124942779541016,
19.28894805908203
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6301404971284261877539379321776773256079126086607515682108803606506166696495169656008392798957306474604522101084363045077410891105984049529968804721842471 | 1 | GROMACS | AMBER-03 | null | [[0.9914253354072571, -1.6606370210647583, -0.5177072286605835], [2.4729082584381104, 6.005405426025391, 3.455778121948242], [0.07465174049139023, -2.845376491546631, -2.0692806243896484], [0.1056961640715599, -1.283528447151184, -0.002689003711566329], [-3.44341778755188, -4.761903285980225, -2.7470788955688477], [0.26400983333587646, 3.49039363861084, 2.2856438159942627], [1.8304088115692139, -0.531403660774231, 1.2275562286376953], [0.21928751468658447, -1.4682646989822388, -1.9926495552062988], [-6.137150287628174, 1.6669186353683472, -1.143229603767395], [-0.3586685359477997, -0.20236800611019135, -0.392041951417923], [2.1917593479156494, -0.12565723061561584, -1.595287799835205], [-0.34429219365119934, 0.08538589626550674, -1.448528528213501], [-0.40441492199897766, -0.2507193684577942, 3.308873414993286], [1.2080522775650024, -0.8576146960258484, 1.303411841392517], [1.7802815437316895, 5.011219024658203, -1.3816189765930176], [0.2139120101928711, -2.6173245906829834, -0.29156583547592163], [-2.8450279235839844, 0.23791861534118652, 1.449373483657837], [-0.292775422334671, -1.140533685684204, 0.8436154127120972], [0.5854095220565796, -3.580371379852295, -2.0361602306365967], [0.6676658987998962, 0.881930410861969, -0.5736815929412842], [0.22307109832763672, 2.1464426517486572, 0.7615154385566711], [0.3259812295436859, 0.8467228412628174, 0.7933783531188965]] | null | [] | null | null | null | null | null | 7.356804 | 3.082892 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:40 | 12324153127563620486164385473602516296339166389372817514968353232636727568530691985545576828938184533861224612226978864612231724439776344248045997583189439 | PO_1232415312756362048616438 | null | null | null | [
"ala_40k_test_2184"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 6272398365635861996169284768035361814425012990584925057708821154691607834077761323701677121846447943349341085673848525432158258156945391422152788483739648 | CO_6272398365635861996169284 | 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
]
]
| [
[
3.90313399,
4.00390533,
4.84775078
],
[
4.02665159,
3.64850478,
3.38176611
],
[
3.07478967,
2.7301745,
2.85405236
],
[
2.57305751,
2.78849577,
1.72775015
],
[
4.55265817,
4.9625584400000005,
5.3338776800000005
],
[
3.1712882000000002,
3.45993874,
5.52805891
],
[
4.32101185,
4.4850337,
2.77555663
],
[
4.9172908,
3.03288671,
3.43625843
],
[
2.8975217100000004,
1.8170573700000001,
3.6447869500000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10757721196048463615467600274432295392006270311854762985867684797206123553301430401179605750448291749350022659808612166292004565585155793567103079022680218 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.6888544143285551, 2.7226127019893824, 1.6203959058669868], [1.188168531093491, 0.6544773854576029, 1.4817554334580973], [-2.1155538949463004, -2.3759810641752255, -1.00301732969774], [0.4266174844876761, -0.3273443490032146, 1.5778621805902793], [-1.3164991336746583, -2.1342202616926933, -1.0064794341969705], [0.49273248648294327, -0.02247786504242547, -0.6426812349076164], [-0.1366680265409604, 0.7605379060950742, -0.4269725188748144], [0.9177621853066772, -0.5550678268147577, -0.0794110023920223], [-0.1454140465374254, 1.2774633731862508, -1.5214519998461995]] | null | [] | null | null | null | -7,263.664069 | null | 3.335701 | 1.968489 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:44 | 12885414317843345792744531642861388123899852307516887264870714645016820648140168024930216686258760159145952782244872040342595006009354785998180663889791182 | PO_1288541431784334579274453 | null | null | null | [
"malonaldehyde_10k_train_5213"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 9997927902855278751643437649057386153653884556116522461996625208764563739934537847454719023781823745651825222172816104663196617864804396984959418599878579 | CO_9997927902855278751643437 | 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
]
]
| [
[
5.42937599,
4.11248188,
3.57841027
],
[
5.19793977,
2.7247464499999996,
3.73619571
],
[
3.94735787,
2.30399686,
4.01567319
],
[
2.7658454,
3.01359875,
3.84733337
],
[
3.05989911,
4.32858889,
4.06127786
],
[
4.31081436,
4.95272668,
3.72770271
],
[
1.6189080699999998,
2.5339160099999996,
3.7396157
],
[
4.22579072,
6.1710001299999995,
3.4892648499999996
],
[
5.88430956,
1.9081323599999997,
3.7428801099999998
],
[
3.77911596,
1.31232354,
4.1750064
],
[
2.32046668,
5.03832822,
3.9164233499999996
],
[
6.36738034,
4.45882171,
3.21352871
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3101491684455402542601390815838251367865795061293532066234363737968952330644042242958105289599882597700033063769536573403662815091427337711083640392844223 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.09823563904930373, -3.5561994295866275, 0.2547715633709802], [-0.0864066691025084, 2.9429747231852246, 0.2077043818744049], [-0.7981542499400267, -2.321863425933462, -0.12708857881795807], [-1.9898466727680053, 0.18756699077546599, 1.0755501297364294], [-0.24081439882965242, 1.3727636737097855, -0.6389612908903065], [-1.4846531772147336, 2.066562209144066, -0.7237946612970114], [1.9362421311585936, 0.2893207741005475, -0.03403019140655738], [0.6829883731003751, -0.5589521159128211, 0.357283944146711], [1.0161950785995495, -0.2014699086826979, -0.25847334808456784], [0.09978291043497947, -0.10575423488190874, -0.21705815975071957], [0.09600611426977336, -0.5832004216982575, 0.14998608887840775], [0.6704249212446517, 0.46825116578368475, -0.04588987776311251]] | null | [] | null | null | null | -11,279.513078 | null | 3.566667 | 1.757761 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:10 | 12987489204200326338258173503456919938776305409089353710669088509495809613803552251377316590793366406088093263227239450827035951560835707134491815030380467 | PO_1298748920420032633825817 | null | null | null | [
"uracil_10k_test_3430"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 9938451041382276773436896303743362324757615493121470229435180928566396513344731400273963596535002667686786862650722066814235879059084518639723623732928336 | CO_9938451041382276773436896 | 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
]
]
| [
[
11.621839769470215,
9.065647769470214,
2.06146
],
[
11.855890769470214,
8.088487769470214,
2.25948
],
[
0.00737775,
9.547037769470215,
1.68709
],
[
4.82719,
7.154187769470215,
9.989527769470214
],
[
5.31477,
6.443977769470215,
10.542377769470214
],
[
4.64463,
8.090477769470215,
10.396637769470214
],
[
3.24515,
5.43904,
8.324147769470216
],
[
3.51221,
6.197707769470215,
8.967507769470215
],
[
4.04418,
4.79299,
8.197427769470215
],
[
9.953247769470215,
5.00445,
4.61911
],
[
9.782817769470215,
5.24272,
3.65863
],
[
9.134397769470215,
5.06553,
5.19251
],
[
11.904703769470215,
1.485,
7.296317769470215
],
[
0.12284,
1.59582,
8.033977769470216
],
[
11.666461769470216,
0.510604,
7.211707769470215
],
[
6.8043977694702145,
9.428397769470216,
3.3758
],
[
5.9658,
10.077547769470215,
3.32545
],
[
6.53141,
8.537967769470214,
3.71556
],
[
3.04057,
9.574897769470216,
10.240977769470215
],
[
3.60448,
10.149387769470215,
9.609067769470215
],
[
2.04929,
9.824217769470215,
10.147537769470215
],
[
11.437367769470216,
7.187017769470215,
8.978387769470215
],
[
10.927137769470214,
7.624377769470215,
8.191887769470215
],
[
11.926961769470214,
6.296887769470215,
8.766777769470215
],
[
5.61227,
2.56931,
10.583397769470215
],
[
6.543677769470214,
2.16756,
10.609687769470215
],
[
5.59404,
3.22607,
9.766247769470215
],
[
6.592287769470214,
11.340297769470215,
12.233923769470215
],
[
6.16594,
12.172630769470215,
0.192563
],
[
6.223937769470215,
10.562587769470214,
0.369417
],
[
9.835647769470215,
4.4896,
8.671117769470214
],
[
9.425657769470215,
4.63972,
7.721067769470215
],
[
10.811717769470215,
4.3205,
8.521227769470215
],
[
3.88296,
0.569233,
10.005977769470215
],
[
4.67968,
1.19224,
10.129577769470215
],
[
4.1436,
12.186146769470215,
9.473547769470215
],
[
2.07747,
6.583677769470214,
6.14478
],
[
2.62519,
5.95006,
6.764787769470215
],
[
2.5456,
7.5487177694702146,
6.221217769470215
],
[
2.50015,
11.098337769470215,
7.878507769470215
],
[
1.50891,
11.207627769470214,
7.599637769470215
],
[
3.08493,
11.663947769470214,
7.234757769470215
],
[
10.512437769470214,
10.800327769470215,
0.0900186
],
[
10.445927769470215,
11.741930769470216,
0.506657
],
[
10.675737769470215,
10.002157769470216,
0.697138
],
[
9.869467769470216,
9.722067769470215,
4.01439
],
[
10.652237769470215,
9.459627769470215,
3.44578
],
[
9.022277769470215,
9.586597769470215,
3.48043
],
[
3.26786,
8.838667769470215,
6.613757769470215
],
[
2.93598,
9.500327769470214,
7.246617769470215
],
[
4.2124,
8.540547769470216,
6.7758677694702145
],
[
8.644107769470214,
2.29332,
0.0729518
],
[
8.638577769470215,
3.3006,
12.276037769470214
],
[
9.061947769470216,
1.74903,
11.735803769470214
],
[
8.365087769470215,
9.238197769470215,
8.366957769470215
],
[
8.498727769470214,
9.737437769470215,
9.208367769470215
],
[
9.116397769470215,
9.398077769470214,
7.7124077694702144
],
[
4.66305,
3.60205,
0.426083
],
[
3.64185,
3.57747,
0.560549
],
[
5.05177,
3.11484,
12.061529769470216
],
[
8.655797769470215,
11.279427769470214,
10.637137769470215
],
[
9.472187769470215,
10.935917769470215,
11.111367769470215
],
[
7.821577769470215,
11.113947769470215,
11.234567769470214
],
[
6.379927769470215,
5.33344,
11.473593769470215
],
[
5.69172,
4.6907,
11.884767769470216
],
[
7.381477769470215,
5.00182,
11.502437769470214
],
[
1.95013,
0.880352,
12.052074769470215
],
[
2.64304,
0.556295,
11.340777769470215
],
[
1.2072,
1.41937,
11.642766769470215
],
[
6.10305,
10.845697769470215,
6.25358
],
[
6.3309077694702145,
10.417497769470215,
5.3223
],
[
5.151,
11.214327769470215,
6.37455
],
[
0.591941,
0.202635,
2.03738
],
[
0.869507,
0.479613,
1.07795
],
[
12.022948769470215,
0.336669,
2.14047
],
[
7.923157769470214,
8.145827769470216,
11.385137769470216
],
[
7.349717769470215,
7.813937769470215,
10.643227769470215
],
[
7.5096577694702145,
7.870737769470215,
12.309919769470214
],
[
5.75773,
4.04714,
4.27978
],
[
4.86186,
4.47019,
4.18944
],
[
6.20522,
3.78107,
3.35739
],
[
6.911657769470215,
3.33862,
1.70501
],
[
5.99416,
3.36031,
1.24566
],
[
7.605527769470215,
2.75261,
1.18242
],
[
2.60785,
2.85771,
1.96436
],
[
1.72922,
2.68249,
1.43385
],
[
2.53327,
3.594,
2.67222
],
[
5.0615,
11.305947769470215,
3.26263
],
[
4.17236,
10.902467769470215,
3.58392
],
[
4.84525,
12.015831769470214,
2.54996
],
[
12.322034769470214,
3.64057,
1.61406
],
[
12.178879769470214,
4.65424,
1.53039
],
[
12.284333769470216,
3.24453,
2.54299
],
[
5.44552,
7.226617769470215,
4.11095
],
[
4.48432,
7.472817769470215,
3.84816
],
[
5.46888,
6.468007769470215,
4.81952
],
[
11.405497769470214,
6.05788,
1.20448
],
[
10.506987769470214,
5.78928,
1.60994
],
[
11.207037769470215,
6.481087769470215,
0.321507
],
[
0.123391,
9.582367769470215,
10.145597769470214
],
[
12.010727769470215,
8.806467769470215,
9.826497769470215
],
[
12.431410569470215,
10.341617769470215,
9.490397769470215
],
[
3.98398,
0.786782,
6.501767769470215
],
[
3.64324,
1.24178,
5.61779
],
[
4.47255,
1.47933,
7.074447769470215
],
[
8.770897769470215,
5.29083,
1.90325
],
[
8.227407769470215,
6.09523,
1.556
],
[
8.214697769470215,
4.4479,
2.01228
],
[
6.07821,
7.863627769470215,
7.503857769470215
],
[
5.56434,
7.576367769470215,
8.363957769470215
],
[
6.867727769470215,
8.453137769470215,
7.696437769470215
],
[
12.406789769470215,
11.020147769470215,
6.785917769470215
],
[
11.775473769470215,
10.221767769470215,
6.886217769470215
],
[
0.302241,
11.358287769470214,
5.8963
],
[
5.48302,
10.419417769470215,
8.893957769470216
],
[
6.04548,
10.701447769470215,
9.650317769470215
],
[
5.91835,
10.451557769470215,
8.004477769470215
],
[
3.05988,
7.496737769470215,
2.25269
],
[
2.71388,
7.393217769470215,
1.30777
],
[
2.72809,
8.408447769470214,
2.63441
],
[
9.528647769470215,
12.283196769470214,
4.44249
],
[
9.149577769470215,
0.132564,
5.3783
],
[
9.525047769470214,
11.289747769470214,
4.41082
],
[
11.912627769470214,
3.10785,
4.62744
],
[
11.797740769470215,
2.49072,
5.40217
],
[
11.145267769470214,
3.76303,
4.51822
],
[
0.239071,
3.25032,
11.190667769470215
],
[
12.148598769470215,
3.20863,
12.061275769470214
],
[
1.11534,
3.77548,
11.290387769470215
],
[
1.0396,
10.030287769470215,
0.384382
],
[
1.89955,
10.116457769470214,
12.364210569470215
],
[
0.267394,
10.019337769470216,
12.195606769470215
],
[
7.974657769470215,
0.139899,
6.705447769470215
],
[
8.097967769470216,
0.53565,
7.663557769470215
],
[
7.237927769470215,
11.911824769470215,
6.608387769470215
],
[
10.567117769470215,
9.046857769470215,
6.4979977694702145
],
[
11.212777769470215,
8.481917769470215,
5.92462
],
[
9.745087769470215,
9.311257769470215,
5.8795
],
[
1.31809,
1.67839,
9.253947769470216
],
[
2.30808,
1.45444,
9.232887769470215
],
[
1.05369,
2.41272,
9.919597769470215
],
[
2.16462,
2.0689,
4.47195
],
[
1.44234,
2.81648,
4.59584
],
[
2.52505,
2.10049,
3.52756
],
[
2.45035,
4.5121,
11.031137769470215
],
[
2.40863,
5.31842,
11.652847769470215
],
[
2.52398,
4.90971,
10.092367769470215
],
[
1.28858,
12.025420769470214,
4.63046
],
[
0.813715,
12.261429769470215,
3.7297
],
[
1.73466,
0.435564,
4.93007
],
[
11.890401769470214,
7.235037769470215,
4.98144
],
[
0.16388,
7.103897769470215,
5.71027
],
[
11.375257769470215,
6.357627769470215,
4.81665
],
[
2.50658,
10.208877769470215,
2.90715
],
[
1.91989,
10.142747769470216,
2.08495
],
[
2.04467,
10.636297769470215,
3.68562
],
[
10.487827769470215,
7.216287769470215,
11.415397769470214
],
[
9.632237769470215,
7.7018477694702145,
11.371897769470214
],
[
10.973297769470214,
7.211757769470215,
10.523907769470215
],
[
5.97214,
4.51019,
8.593037769470214
],
[
6.1599477694702145,
3.85197,
7.896147769470215
],
[
6.867357769470215,
4.9085,
8.947457769470216
],
[
10.388807769470215,
0.851497,
2.01302
],
[
9.807057769470216,
1.66105,
1.70014
],
[
10.292737769470214,
0.545289,
3.00083
],
[
8.364307769470216,
1.05699,
9.242007769470215
],
[
8.444147769470215,
0.234926,
9.841167769470214
],
[
9.207867769470216,
1.58211,
9.150667769470214
],
[
0.297854,
4.8489,
8.118137769470215
],
[
1.10972,
5.16656,
8.594817769470215
],
[
0.466299,
4.2646,
7.352847769470215
],
[
6.407227769470214,
2.566,
6.838147769470215
],
[
7.146987769470215,
1.8727,
6.869557769470215
],
[
6.28098,
2.91545,
5.92665
],
[
6.754957769470215,
7.6015777694702145,
1.32167
],
[
6.942807769470215,
8.443357769470214,
1.92217
],
[
6.12994,
7.042167769470215,
1.84887
],
[
8.014757769470215,
5.34659,
6.501517769470214
],
[
7.402117769470215,
4.52741,
6.6220577694702145
],
[
7.544267769470215,
6.24163,
6.538687769470215
],
[
9.032497769470215,
4.52683,
11.295817769470215
],
[
9.339287769470214,
5.18836,
12.016240769470215
],
[
9.510197769470215,
4.83013,
10.455187769470214
],
[
4.55098,
0.521309,
0.907402
],
[
3.5953,
0.284546,
0.766046
],
[
4.61751,
1.51509,
1.08482
],
[
2.6208,
5.14318,
3.92058
],
[
2.44897,
5.83334,
3.20338
],
[
2.37737,
5.5478,
4.84542
],
[
2.04709,
7.329337769470214,
11.955915769470215
],
[
1.1652,
7.741147769470214,
12.162034769470214
],
[
2.44122,
7.836417769470215,
11.205627769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6191932606010093489737693899025703893238351215009526032748373591402890438530852681411447022170756537410368707088336043571663979722684207271790376562214449 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.0352325099347284, -0.638224983651713, 0.021885759731350374], [-0.42626835821568637, 0.5388386731955741, -0.08558003028552695], [-0.7922371221464217, -0.12059441851267881, 0.038925705057821766], [-0.7398792394967677, 1.1801728668737739, -0.792388896694437], [0.11759275159450003, 0.6665287686487555, 0.6964370274391036], [0.5628060425350339, -1.827096700334598, -0.027753710670878194], [1.19962602751369, -0.4588795048854059, 0.6951534484044593], [0.10166379595950134, -0.5132711664784662, -0.7125338023600508], [-1.0062132163541846, 1.0873779082171608, 0.2902146178837251], [2.350146484120913, -0.44000308752794814, -0.10768967915727833], [-0.7047672819173202, 0.2868122661587857, -1.1489983747114116], [-1.5582432659801253, 0.29507313798648077, 1.0491003672076777], [-1.5372159864565065, 0.4928986857191425, -1.6793723645433842], [1.6944674274474296, 0.414064817272117, 1.7382652255890152], [-0.14771956573399037, -0.8455490162407439, -0.322351360680505], [-1.2712245864360388, 3.8537379035685233, -1.1377106847547236], [2.903256301245592, -1.4538440590238209, 0.017164053542591408], [-0.9861312754439189, -2.4977103725327963, 1.1613571593355223], [-0.6475829686407766, 0.3079436196581864, 0.14147599447020273], [-0.1243484535474482, -0.4380777189759814, 0.14747195639994243], [0.6557874670649231, -0.3187941989165899, -0.062067550948547566], [0.23931246997032157, 0.07501478717739236, -0.8333029784237302], [0.8909469517599776, -1.1206295434795053, 0.8076313977308405], [-1.0176700265215182, 1.2686661011980649, -0.39577598423626176], [0.7246150563820765, 1.5837934270346028, -2.5796642920454524], [0.129958474483663, -0.3594663086521899, 0.330013373505888], [-0.3807377283773306, -1.2366113166572132, 2.158962590609405], [-1.5909701949479023, -1.7185301979313563, 1.977995292387162], [0.057196888881950625, 0.443164334542326, -0.41422960106710516], [1.1326327420196942, 1.109905587558303, -1.5078801345329593], [-1.962843856079568, 0.5226161422205571, -3.1961204690961003], [0.42408627385679076, -0.11120347676461763, 2.6438605894403073], [1.5995519615342584, -0.2752522492988016, 0.4371844173505194], [-0.17957227330519865, -0.36024339433802877, -0.23874006310352064], [-0.054578994749467924, 0.307714656911466, 0.3043595721171942], [-0.11028675849460463, -0.011425067604720101, -0.02870381934145457], [3.4948734894096054, 2.518963145670609, 1.476206954569975], [-1.496449342859571, 1.0525217991615106, -0.8520709853897483], [-2.383831760949016, -3.6729006978160075, -0.4634153956632374], [-0.3488321165350998, 1.4203799393942547, -1.7563263968028475], [1.1457677450465125, -0.32394889620875855, 0.421308799628109], [-0.8755353305129286, -0.6936573850025932, 1.2735619144754757], [-0.14666191395510594, 1.2282463708537361, -1.1420644460749367], [0.1948169425494308, -1.5993351407513796, 0.44675055029114696], [0.06242487159873238, 0.40909485128696144, 0.9640285648372197], [-1.5090553031761642, 0.0859546965983421, 0.7580921852586151], [1.558746290196405, -0.358416896063055, -0.9733388492540497], [-0.7373988097406303, 0.033253413192764085, -0.09988760010615545], [0.22775201946877174, -3.10244088164534, -3.5644426058042056], [-1.1178889287839129, 3.144538804849154, 2.9132257208423744], [1.4191570701788165, 0.009769467470811586, 0.5871983806089368], [0.8233248859956324, -0.5756461692971364, -1.6424304395564369], [0.39011175810432724, -1.1671419378227377, -0.2250356887008619], [-0.8956866540737156, 1.0313947820777676, 1.7867333433938177], [-1.0268979190408543, -1.5053910319455068, -1.9134390724927277], [0.39334889239271276, 1.460253281365728, 2.3758744382173513], [0.6753967386685122, 0.05568217889275697, -0.3994112014820134], [0.23154638316915663, 0.7803163155037266, 0.7772548060494733], [0.9477843517839147, -0.5420259387038974, -0.5404995203924282], [-1.012973688364356, -0.5059035962762332, -0.8028483312605266], [-2.1526747879059105, -0.04672878148454589, -0.5140343756342007], [1.304393829800889, -0.43486443497371263, 0.9802857871374973], [0.9833949971639843, 0.4826690811829048, -0.5616178646448562], [2.3740488072255093, -0.7163151568134629, -0.015484429665939882], [0.7881348729343485, 0.3774268750227662, -0.03085632934556549], [-3.214229340882165, 0.6776256563165097, -0.05812184634171302], [2.0255397536568993, -1.498314001592332, -0.554584198448257], [-1.463414528380106, 0.944714169498346, 1.2145563066227474], [-0.6321453288997819, 0.5742628527023675, -0.7282446362874732], [0.04740482868556303, -1.124103012421229, -1.7607452043579244], [-1.1704679686321036, 1.4196557579794384, 2.434741280769037], [0.8226223866591039, -0.37432373597819996, -0.8926771816073531], [-0.3939945846841268, 0.6482160853267837, -1.493322787170454], [0.0753231063306465, -0.6710603230109294, 1.6066810288753246], [0.3546086558325658, 0.0447197201103878, -0.08478169616296596], [-0.022155658241878325, -0.2595219015009202, 3.4513705675327357], [-0.9558110571661003, -0.5145720911757411, -1.4189185673176492], [0.8621227968840252, 0.787983098386333, -2.067368819089942], [3.5166856601672465, -1.7543620005099625, -2.2443552877385247], [-1.828831266597631, 0.6348122245291953, -0.6449551007522814], [-1.7254381080738854, 0.9329885015602424, 2.940389028521473], [1.4102197175085385, -1.0263775491619442, -0.19237554053421171], [0.12721612522180767, 0.12000553326637907, 0.03726689597632664], [-1.6169279790741926, 0.9768643551836645, 0.8767451904813941], [-1.5628051752519023, -0.22863881647074738, -0.7770032939413335], [1.5978347409338556, 0.6163651123218383, 1.340685292439199], [-0.20503657332965605, -0.04554450636846004, -0.4689009614700796], [-1.8267627963289639, 0.5450831117424932, -0.4097197287832191], [0.695404960512599, 0.20765793659466483, -0.36912393996319254], [0.6227353069228274, -0.5770555043858507, 0.5258641175480865], [0.48549642419164873, -0.4962854263477146, -1.4484929221023637], [-0.2298807659150791, -0.30268441474867, 0.5568738259154606], [-0.28223648035690435, 0.3318160214947451, 0.9059119221942956], [-0.6940216439178302, -1.4469318124656338, 1.277820274651222], [0.7022521608359221, -0.32344413742621586, 0.03516976200016305], [-0.006505750954445086, 1.6200978989198858, -1.501284446317776], [-0.33808127483682066, -0.6573095489607346, 1.9916896930338084], [0.2811371989877071, -0.09053915523153859, 0.18935609431183684], [-0.09515787154842995, 1.1517346529913461, -2.0336531873522365], [0.40276151621906187, 0.7132883386844702, -0.10320669265046928], [-0.3879838789411514, -1.1993615061585776, -0.06805050363131447], [0.18483234549784655, 0.503327765375629, 0.046427400596343885], [-0.6798675832114801, 1.7787846934934686, -2.1923746732510803], [0.7449181544908788, -1.4388053695233238, 2.5254851148196136], [-0.1585267808358181, -0.6244655367702029, -0.37889735357225246], [0.6070765099832961, 1.7386901943234585, -0.3992386121388416], [0.24932091730802253, -1.0575607141556218, 0.5173560700279092], [-0.7683217897948529, -0.2507554036075509, -0.07470560074100671], [-2.468469921753716, -1.9320292864167852, 0.8752794819891312], [1.2101895360555615, 0.7093161819421244, -1.504289582368481], [1.2109093810547202, 0.9137087975466294, 0.6303196979079396], [0.26704775087465504, 0.7762053934603382, 3.578189043438743], [-0.07293634315271295, 0.04239401366491302, -1.7192630521774879], [-0.20865487855434306, -0.609769424106655, -1.7235734493411248], [-3.704309356423879, -0.6891605219656799, 0.738409194588847], [2.0484316919132786, 0.7975622405739332, 1.9050350989483325], [1.5410407050664945, 0.1258375786842621, -2.2939508736142984], [-0.9783040451819819, 2.131699545370182, 1.3725015741188837], [0.045313809055476634, -0.3362686530919511, -0.7456119809960919], [0.9970330244070819, -1.7617555892061412, -0.5716479940608451], [-0.9680310764891684, 3.637047213159114, 3.163324157477802], [0.7712965709359546, -0.5816911327238067, -2.658881933278174], [0.34824409857193156, -2.5165520985649934, -0.5731917580349446], [1.2251501700742222, 0.8006887962630505, -1.8117371160754399], [-0.44654673875524054, -1.1708235547160255, 1.6093088967638196], [-0.5875149389519404, 0.32660885357311975, 0.35781413428665093], [-0.6530251702910429, -0.6323404676043732, 0.3885064170278901], [0.37859944181657657, 0.27603410504186376, -0.14563591801052186], [-0.10882105000234166, 0.014771262746893827, -0.021716986433957253], [-0.9697482970895712, -0.6277915675795689, 3.346437981450548], [2.734417957617608, 0.42588935548721363, -1.7825270202059624], [-1.4292218909200658, 0.20568226562107014, -1.5952675828645668], [2.6637257095676943, 3.1663856669320554, 1.7321855708370841], [-0.4845684312409261, -1.3173987403579797, -1.5242674493029644], [-1.6436012717839839, -1.4833967317302472, 0.054480558114040796], [-2.7160792558016906, 0.21806880330538947, -2.001264498805751], [-0.5634608412993289, 0.34592194798729603, 0.37305446711522555], [3.340275934801123, -0.798043582711925, 2.041285278909582], [-0.6316683231774478, 0.24208647506647724, -0.3420495288050746], [0.29628950257843273, -0.006798198826392466, 0.41617404984796524], [0.19841053020486962, -0.32944096663908706, -0.19368773991219626], [-1.614482240643316, 2.158216727116301, 1.4666928586172383], [1.5887803050408231, -2.0531627213957013, -0.16601403611020046], [0.2547353658980803, -0.12570184887417976, -0.852469935630246], [0.26035015689151847, 1.8696803020920603, -0.6309051140217132], [0.0436243415152824, -0.29897591207830526, 0.4865761916903869], [0.23042585336323726, -1.0072929838529225, 0.19956748590231269], [-1.774144728739855, -0.45992891747454084, -2.3493312379772875], [1.042188120649491, -0.842045192389417, 1.6089533106798979], [0.5904940565086997, 0.9371037600192883, 0.5025428741416066], [0.1535537793597022, -1.3068959416353143, 0.9188691321791529], [-0.38893615581955654, 0.029161831563208458, -1.065509364055971], [0.4807957496188291, 1.0392176759240468, 0.1482950080917516], [1.44331524180721, -1.5028325467075332, -0.8495688735553231], [-0.4942126196633901, 0.48302900368248414, -0.4196973875697512], [-1.08590786330924, 1.0399028295979449, 1.251047244381306], [2.806372102623878, -1.8968436097711585, 1.4430377112051247], [-3.0561496445006444, 1.760259525804275, -0.2973089938995304], [0.026529627259055735, -0.0017268517795782576, -0.896805449313372], [1.4217675924046813, 3.422676505126511, 3.6414400022202447], [0.5197627807178676, -3.0585520187749453, -2.9284291941378595], [-2.201346717246619, -0.6714549368357695, -0.5955719992437291], [-0.48516685660167247, 0.9565916119844652, -0.13503771814338966], [1.1246797557036876, -2.1173286638809534, 1.2774950434769035], [-0.8363124508900925, 0.836620336401781, -1.216035024361983], [-1.943026436524415, 0.055338301131110657, -0.44200217514609386], [0.40769765816208825, -0.5126033584671985, 0.23519807879440707], [1.5543708467979038, 0.689221231784886, 0.04585672829580599], [-3.222902172197331, 1.8047468140354164, 2.1207154045095256], [2.064068806774522, 0.2845313115228971, 0.43773947855469], [1.0331640396660613, -2.103256995072097, -2.62971953798093], [0.2835599544155986, -0.36724713926659064, 2.874232671249391], [0.16394903497405955, -0.5148496217778263, -0.21405631789742816], [-0.5531922090221729, 0.9470341518751528, -3.2177201554865196], [2.0422089354446475, 3.5968269579350336, 1.2144001956590744], [-0.23032308031215254, -1.9470853215799122, -1.8908767018263246], [-1.662672827846033, -1.7003736255730573, 0.7743537439745504], [0.06344219471200128, -1.6991507563576191, 0.07625847118798708], [0.4582247061211109, 1.3741233935748196, -0.2423280134186046], [-0.5957281102074021, 0.31937701318096906, 0.1857854896593832], [0.19910132121912255, 1.934939021323023, 1.5337772088400436], [-0.36524111338339293, -0.7222343641860635, -0.20229639227562954], [0.01775172459250702, -0.6305148366125308, -1.2957730354736146], [1.9563695875027969, 0.2083907908407963, 0.594492231744991], [-2.065556197345073, -0.5164714412337623, -0.45977280651086794], [0.04402459268047729, 0.4462908902314432, 0.08908298685372229], [-0.23747946707186135, -0.017202127272064983, 1.6996624534052136], [0.12803917691361688, 0.5465574930660714, -0.5924541163859272], [0.2398141932619039, -0.5175035081602669, -1.3883728554256365], [0.33884448399255523, -1.9301516184370517, 1.48000131827036], [-1.783932018879019, 0.533092922449277, 0.6388190725968018], [1.5248528654167381, 1.3444709833082689, -2.099748834805113]] | null | [] | null | null | null | -24.745516 | null | 5.195789 | 1.955539 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:27 | 3123412886557861630008105280797250189828267572072555546332703129138172754810843088656022268955683988137855243764100706980207203009647770477601558794312213 | PO_3123412886557861630008105 | null | null | null | [
"water_90k_train_49761"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 11494527150195619481253252755406307854835586966759091363096950224316442336048421994796857812718616858313129296372340972627877128257997718848846659939829670 | CO_1149452715019561948125325 | 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
]
]
| [
[
10.627907769470214,
12.294470769470214,
3.63481
],
[
10.276417769470214,
11.872791769470215,
4.4603
],
[
10.307097769470214,
0.789766,
3.48326
],
[
10.980697769470215,
10.243177769470215,
6.715277769470215
],
[
11.776273769470215,
10.754827769470214,
7.208127769470215
],
[
11.254837769470214,
9.257477769470215,
6.633867769470215
],
[
6.877627769470215,
5.99692,
0.589464
],
[
7.3934777694702145,
6.717537769470215,
0.113329
],
[
5.96048,
5.82167,
0.173117
],
[
3.2065,
0.427603,
3.26408
],
[
2.23358,
0.698409,
3.12211
],
[
3.74054,
1.28057,
3.08477
],
[
2.40348,
5.51874,
5.37941
],
[
1.83003,
6.10504,
4.84287
],
[
3.29041,
6.01276,
5.37989
],
[
4.95426,
6.348017769470215,
5.89715
],
[
5.28574,
5.52814,
6.424927769470215
],
[
5.76064,
6.8891377694702145,
5.63494
],
[
1.37851,
9.244577769470215,
9.044367769470215
],
[
1.926,
8.667697769470214,
8.378107769470216
],
[
1.75488,
9.108437769470214,
10.012657769470215
],
[
2.06667,
9.294807769470214,
11.710827769470216
],
[
1.66211,
10.192877769470215,
11.941636769470215
],
[
3.0797,
9.322837769470215,
11.935945769470214
],
[
1.17995,
2.70529,
7.644587769470215
],
[
2.02306,
2.47499,
8.136877769470214
],
[
1.21132,
3.70802,
7.4936577694702144
],
[
11.266687769470215,
7.799907769470215,
7.703157769470215
],
[
12.220855769470214,
8.119097769470216,
7.6926977694702146
],
[
11.189307769470215,
6.891567769470215,
8.116317769470214
],
[
9.597127769470216,
3.48372,
10.335967769470216
],
[
10.124017769470214,
3.96922,
11.097877769470214
],
[
8.590477769470215,
3.46735,
10.490267769470215
],
[
4.75658,
7.860197769470215,
9.817517769470214
],
[
5.59958,
7.4400477694702145,
9.516727769470215
],
[
4.24597,
8.324937769470214,
9.098147769470215
],
[
3.19778,
8.137797769470215,
7.292087769470215
],
[
3.85394,
7.387267769470215,
7.072257769470215
],
[
2.79565,
8.577367769470214,
6.466157769470215
],
[
2.84525,
5.8493,
9.840987769470214
],
[
3.18834,
6.768237769470215,
9.619787769470214
],
[
2.29703,
5.471,
9.063107769470214
],
[
1.94613,
3.22339,
11.027447769470214
],
[
2.22528,
3.14456,
11.999092769470215
],
[
1.95874,
4.19236,
10.699117769470215
],
[
4.6692,
9.298647769470215,
12.029213769470214
],
[
5.62527,
9.363107769470215,
12.372052569470215
],
[
4.63829,
8.548507769470215,
11.298267769470215
],
[
10.732807769470215,
5.31581,
8.577177769470214
],
[
10.202187769470214,
5.57478,
7.788367769470215
],
[
10.194147769470215,
4.79805,
9.333447769470215
],
[
3.16971,
7.110507769470215,
1.28792
],
[
3.77743,
7.540997769470215,
1.93078
],
[
2.81478,
7.789477769470214,
0.669453
],
[
11.213447769470214,
5.19115,
12.264315769470215
],
[
11.762864769470214,
5.12068,
0.666902
],
[
10.842877769470215,
6.09636,
12.108041769470216
],
[
7.914277769470215,
11.229177769470216,
8.365547769470215
],
[
8.431957769470216,
11.805262769470215,
7.766737769470215
],
[
6.941867769470215,
11.268937769470215,
8.142487769470215
],
[
9.546847769470215,
10.402717769470215,
2.0511
],
[
8.885357769470215,
9.946857769470215,
2.69315
],
[
10.112617769470216,
11.131377769470214,
2.44159
],
[
5.94558,
4.2014,
6.997397769470215
],
[
6.8545577694702144,
3.81741,
6.729967769470215
],
[
5.3599,
3.36322,
7.0049177694702145
],
[
3.6079,
10.333547769470215,
3.76987
],
[
3.47831,
11.285357769470215,
3.46585
],
[
2.92182,
10.031797769470215,
4.47087
],
[
11.745899769470215,
8.590017769470215,
1.94182
],
[
11.333957769470215,
9.070787769470215,
1.13699
],
[
12.178972769470215,
7.722187769470215,
1.61508
],
[
0.864155,
5.21607,
7.8738877694702145
],
[
12.296675769470214,
5.20165,
7.842477769470215
],
[
1.14365,
5.75314,
7.096857769470215
],
[
2.71153,
2.83544,
1.2192
],
[
3.67938,
2.70062,
1.52644
],
[
2.18563,
3.3319,
1.88767
],
[
3.90782,
12.112843769470215,
10.787627769470214
],
[
4.58668,
11.763614769470214,
11.440397769470215
],
[
2.99948,
11.659576769470215,
10.858227769470215
],
[
4.30846,
5.26315,
12.133351769470215
],
[
3.8776,
5.94283,
0.339865
],
[
3.97919,
5.49775,
11.190497769470214
],
[
0.85023,
3.69401,
3.29422
],
[
1.47536,
3.93142,
4.05363
],
[
0.665061,
2.66541,
3.33831
],
[
0.602695,
11.549961769470215,
7.717507769470215
],
[
0.881306,
12.436818579470215,
8.058577769470215
],
[
0.906336,
10.754397769470215,
8.293997769470215
],
[
12.201757769470214,
7.926457769470215,
4.85099
],
[
11.674909769470215,
7.031747769470215,
4.99619
],
[
11.878759769470214,
8.291317769470215,
3.95765
],
[
8.293147769470215,
2.90218,
3.07263
],
[
8.437487769470215,
2.60874,
2.11795
],
[
7.628387769470215,
3.65239,
3.06661
],
[
1.76756,
9.597227769470216,
5.57025
],
[
1.02985,
8.995457769470214,
5.21532
],
[
1.29717,
10.378367769470215,
6.02625
],
[
0.681194,
5.88105,
1.65578
],
[
0.787351,
5.36502,
2.50001
],
[
1.5972,
5.99487,
1.17335
],
[
6.782197769470215,
3.83878,
9.791307769470215
],
[
6.34266,
3.94379,
8.864817769470214
],
[
6.05668,
3.71302,
10.481657769470214
],
[
0.588148,
0.760713,
2.57273
],
[
12.347048669470215,
1.29026,
2.07302
],
[
0.164847,
12.381530469470215,
2.94054
],
[
8.226027769470214,
7.8351077694702145,
11.650739769470215
],
[
7.901437769470215,
8.733907769470214,
11.981081769470215
],
[
7.789767769470215,
7.566177769470215,
10.770487769470215
],
[
6.24034,
4.76427,
3.06473
],
[
6.476457769470215,
5.08341,
2.1006
],
[
5.96529,
5.46921,
3.76809
],
[
11.149087769470215,
2.05605,
0.930935
],
[
11.238397769470215,
3.02017,
0.668216
],
[
11.256377769470214,
1.40724,
0.151622
],
[
8.771487769470214,
10.191867769470214,
5.01134
],
[
9.511367769470215,
10.026387769470215,
5.73947
],
[
7.8108477694702145,
10.147827769470215,
5.43327
],
[
3.29128,
1.78441,
9.133487769470214
],
[
2.90362,
2.40096,
9.847237769470215
],
[
3.60952,
0.940097,
9.577367769470214
],
[
7.073677769470215,
6.809797769470215,
9.345417769470215
],
[
7.325047769470215,
5.82907,
9.038097769470214
],
[
7.535887769470214,
7.470677769470215,
8.749687769470215
],
[
8.151797769470214,
7.766167769470215,
2.47561
],
[
7.469907769470215,
7.477647769470215,
1.7727
],
[
9.084377769470215,
7.684127769470215,
2.1229
],
[
7.678297769470215,
2.00615,
0.47293
],
[
7.910827769470215,
1.27771,
12.248865769470214
],
[
6.708807769470215,
2.36352,
0.275788
],
[
8.252347769470216,
12.315612769470215,
11.257857769470215
],
[
8.005597769470214,
11.402317769470216,
11.694344769470215
],
[
8.329797769470215,
12.196606769470215,
10.233987769470215
],
[
5.91883,
10.456007769470215,
5.71136
],
[
5.36953,
10.699397769470215,
6.517417769470215
],
[
5.36803,
10.323657769470215,
4.86411
],
[
7.999677769470215,
2.78522,
6.10385
],
[
8.361707769470215,
2.85138,
5.16368
],
[
8.213027769470216,
1.91326,
6.5283777694702145
],
[
4.99837,
1.65664,
7.175367769470215
],
[
4.65322,
1.4057,
6.22711
],
[
4.30123,
1.69939,
7.882527769470215
],
[
7.334907769470215,
7.482097769470215,
5.26079
],
[
7.972687769470215,
7.943557769470215,
5.92777
],
[
7.741087769470215,
7.359627769470215,
4.33362
],
[
7.281447769470215,
10.301237769470214,
0.558811
],
[
6.574137769470215,
11.013737769470215,
0.837522
],
[
8.191067769470216,
10.516017769470215,
1.02916
],
[
5.1046,
11.728198769470215,
1.37746
],
[
5.73605,
11.973102769470215,
2.13279
],
[
4.20164,
11.764369769470214,
1.80055
],
[
8.579047769470215,
8.453197769470215,
7.7226577694702145
],
[
9.556607769470215,
8.232287769470215,
7.716107769470215
],
[
8.408607769470215,
9.448877769470215,
8.088567769470215
],
[
4.84431,
2.63451,
11.932459769470215
],
[
4.42628,
3.56805,
12.069012769470215
],
[
4.07288,
1.96596,
12.037187769470215
],
[
4.85287,
2.52447,
2.8342
],
[
5.08609,
3.5345,
2.88856
],
[
5.73272,
2.00606,
2.98444
],
[
11.346157769470215,
5.53485,
5.16452
],
[
10.411847769470215,
5.69224,
5.50292
],
[
11.499404769470214,
4.58212,
4.92933
],
[
9.833657769470214,
0.282317,
7.079157769470215
],
[
10.147447769470215,
11.831953769470214,
6.718287769470215
],
[
10.521817769470214,
0.661507,
7.786207769470215
],
[
7.306867769470215,
0.280729,
2.92078
],
[
7.839407769470215,
11.940489769470215,
3.22838
],
[
7.817107769470215,
1.1495,
2.97719
],
[
11.171677769470215,
0.370835,
11.334857769470215
],
[
10.224937769470214,
0.290923,
11.582113769470215
],
[
11.283817769470215,
0.86302,
10.404537769470215
],
[
8.741537769470215,
5.36686,
6.689847769470215
],
[
8.314957769470215,
4.45868,
6.470907769470215
],
[
8.096047769470214,
6.17026,
6.653767769470215
],
[
0.754606,
11.621314769470215,
0.220821
],
[
0.789985,
12.174560769470215,
1.04359
],
[
0.208268,
12.121174769470215,
11.973223769470215
],
[
11.595391769470215,
2.54468,
5.6085
],
[
12.440010869470214,
2.62401,
6.172667769470215
],
[
10.883677769470214,
2.00989,
6.07319
],
[
5.10079,
11.605982769470215,
8.220247769470216
],
[
4.5754,
11.656292769470214,
9.104347769470214
],
[
5.18379,
0.0875906,
7.800967769470215
],
[
4.93544,
8.141977769470214,
2.82264
],
[
4.59656,
8.964817769470216,
3.22072
],
[
5.90364,
8.045037769470214,
3.07632
],
[
11.308047769470214,
1.64147,
9.008687769470214
],
[
12.111149769470215,
2.08891,
8.613707769470215
],
[
10.535527769470214,
2.27485,
9.201517769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9725506135080638214613952819835544545916709077457738905269459575499240064583135705389133650895756655342971098528887378941569574792906431243745207532666289 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.2671700377961987, -0.24926237569664517, -1.8532062590089036], [-0.9463143068759942, -0.851784781956348, 1.9029189281074321], [-0.3702687536967943, 1.1603858022282239, 0.03746801893452533], [3.242901721210103, 1.4970087404793992, 1.3453295936084702], [-3.012703096027323, -1.4160305144896994, -1.8304053854813334], [-0.6630292812130862, 0.4271564561423593, 0.05146197917479744], [-1.2224659287821784, -1.124363197360684, 1.3925661693665192], [0.8212954434678835, 0.7879874348019905, -1.1513226935038758], [0.21716986433957255, -0.049509724845753694, -0.1676015978824415], [-0.23536112802313217, 1.0704745599839032, -0.18622520220706212], [-0.45673297913490246, -0.7006650327052468, -0.11534085094351731], [0.6890998121464738, -0.3040451819820195, 0.11469862778462932], [1.3806540355551393, -0.7322514843550796, 0.8566328946615254], [-2.6746491406091453, 1.339956774608725, -1.647582101357645], [1.0593906815631218, -0.6874519741965922, 0.675440102825088], [-0.8603231843861283, -0.8024927451766048, 0.7332401871250084], [-0.3714408868490389, 0.08403019532950688, -0.27953879617632216], [1.1157380666177519, 1.0983620490778179, -0.5280756895334537], [1.9623928688511794, -1.3464917530047023, 0.8841474520088879], [-0.6738443018630976, 1.0581331210224227, 0.871571846601898], [-1.3158853312934833, 0.484173817416086, -1.8781016212990862], [1.8980317876613362, -0.3300268163944265, -0.04091022231935793], [-0.9240815037995673, 0.5232579317378793, 0.5226291514675298], [-1.1054911164188839, -0.10604227484896264, -0.3063760053979702], [-0.7885468324218188, -0.9262193567187558, -0.9369563218869306], [1.137884141381027, -1.0088844483992554, 0.8533068638521595], [-0.577228961012154, 0.9202134210330036, 0.07435218286491371], [-0.635761899558206, 1.1444971752588406, -0.9055606725260315], [0.8453365318735223, 0.18966484710665676, 0.321497520437527], [-0.03417932466397115, -1.6122403137483456, 1.0542390197619134], [1.6733143918697408, 1.2284935465462183, 1.4200070076477025], [-1.3832081843774555, -1.1348356411737461, -1.5354033647116372], [-0.20196032006216685, 0.0983126139393214, 0.07903247628414277], [-2.792929214085372, 0.7569907356815893, 2.736568819783769], [2.8567655889806476, -1.3679136463531612, -1.1067443405439252], [-0.5192380744233001, 0.8684713094067263, -1.7563047147245596], [0.22450014136715044, -0.5918513546095231, 1.1913087822824464], [-0.07956065171123634, 0.210784492283782, -0.5507464705912963], [-0.032031237803830964, 0.24330630879095524, -0.3855780355343244], [-0.6839915145018411, -1.480070700920881, -0.24320787215552817], [0.5343765014839215, 0.878826669997034, -0.008440486164232203], [-0.054787576342597656, 0.23280697920081592, 0.3609697439606739], [0.133876426030289, 0.5531358356186243, -1.1137606610778943], [-0.050648033955869164, -0.05668042177713252, 0.784886897606819], [-0.07209724672297069, -0.42585769965291326, 0.3554525223195314], [0.42114835224877845, -2.146035735534151, -1.6193216805171782], [-0.19496264611552558, 0.508700584375374, 0.384312235803876], [-0.005974800221330655, 1.8028127726521344, 1.240054430689334], [0.4046890529788574, -2.206229521277057, 5.157689418972338], [-2.5704407359417742, 0.13596571109411237, -2.3032828401094165], [1.72907202439494, 1.6420314893159391, -3.0511280751691636], [-1.786915472851436, -3.9374133800972397, -1.4169931987656827], [2.57678057563316, 1.537940167871323, 2.6263631522619613], [-1.2488703637211997, 2.088109895180161, -1.8091742944218083], [-0.24780230454473706, -2.720198850676394, -0.6810687703486304], [0.6687663591280683, 0.5450527568328901, 0.6204673615339116], [-0.6508352803839635, 2.0406478258079175, -0.17674796578741503], [-0.1423038162192353, -2.5112399893844546, 2.606515377797205], [2.157921850851585, 2.2664016249416754, -2.127172327423666], [-2.0180637730632265, 0.0547299020143518, -0.2144227450204939], [-2.279896550468073, -1.6700143795543205, -1.395592987495512], [1.161673717678526, 0.536843921993086, 0.01311661662442998], [0.8513511403905896, 1.068419098962209, 1.3451171092412488], [0.20755256169418557, -1.135212909335956, 0.23012447247503526], [0.08010920829192056, 0.3607763398223457, -0.0893227906395866], [-0.4618065854542742, 0.40142936932905243, 0.26674550270332154], [0.9188778050104681, -2.0836217049745627, 0.6556617110108531], [-0.5948564906602279, 1.5177845078948784, -0.01636866818267758], [-0.056636190337425174, 0.350035471880079, -0.29206756829421016], [0.03211718556216425, -0.8625260835401803, -1.2693469184563053], [0.22228119747516534, 0.10655006912246558, 1.0422791853783002], [0.039667969325930204, 0.3861621507234008, 0.6155325205155825], [0.07792625664989342, -0.22210817449042777, 1.2743771606191012], [-1.0465548912166769, -0.44896212227651416, 1.0074490948165955], [1.533959338297662, 1.3859141077477872, -2.3272372002019033], [1.626255609153653, -1.2870871949114764, -2.1867199872335923], [-0.36398442012582544, 0.011843271530737382, 0.17116266242044845], [-1.7463222858808038, 1.3858100337720052, 2.023878906460045], [-1.0062305620168148, 0.5385958339187494, -1.642248310098818], [0.6097347327813943, -0.5989413942096709, 1.1392674579757958], [0.31373230091949356, -0.06698070988858881, 0.44793872818132463], [-0.7497402487021108, 1.357011897389998, -0.008854743952001082], [0.5009774280892191, -0.8063478186961959, -0.22315802072112856], [0.11096757575284512, -0.35155538556806176, 0.2190327885060701], [0.10294217129535674, -3.081313864561597, 0.3236557545103059], [0.15633645728717305, 0.5046503721511917, 0.37579898458490957], [0.03437494037428471, 2.5840223897813233, -0.40413746090721286], [-0.6930069226539557, -2.703282493196164, -1.070309776188915], [0.7688638417520507, 1.9518553788032535, 1.062361126288566], [0.08695380676584916, 0.5234140427015522, 0.14517625795081812], [-1.4911762614199509, -1.3037650495305397, -0.20853259163279925], [1.7569508406575391, 1.49454999280155, 0.11200614730283619], [0.3522435747329202, 0.46745693505610453, -0.32408982971762995], [0.7817429962550714, -1.0341917701769083, 0.9588292024637779], [0.3112293218019368, -0.37532674891979884, -1.1985766149245551], [-1.1027288196450038, 1.3066010653705988, 0.2825760217028931], [-0.5445280505383226, 0.8068161515872148, 0.40957879527434765], [-0.2774438737721439, -0.8839262948103512, -0.5143552703928619], [0.6007236610449374, 0.14294950851064936, 0.07042685941166982], [1.528794667249481, 1.5558148732118788, -2.9102466032856156], [0.017703243465455244, -1.4070237791689, 1.7350345959241162], [-1.8567447741854912, 0.03877119856794209, 1.1986286519124458], [-0.5503171654411956, 0.425868974333623, -1.8095168712587575], [0.7815261754721924, -0.21428918341824035, 0.9921198654670406], [-0.23073330523335986, -0.316086974621561, 0.8032646271636547], [2.3722968952998458, 0.688432004135206, 0.2373233561081884], [-1.4541345988728787, 1.2470837604702756, -1.1800427744040463], [-1.0772610504880202, -1.6442907618735396, 0.9836074815312057], [0.12929240103865827, -0.3490077413692319, 0.14104668932010206], [-0.10451152012183593, 0.7194287032556074, 0.19927521148699162], [-0.02894973747339609, -0.14466325997852605, -0.2284649262028783], [0.13960699932178458, 0.5739939949315973, -0.38313663351910543], [-0.4952967235777857, 0.4114508259137261, 1.8755908366333456], [0.4614336537077221, -0.48588236518517364, -1.6397852260053114], [0.148864813109158, -0.9213582347666054, 1.2978805334831998], [0.04608699196722363, 0.9777619932247841, -0.5804465814300805], [-0.051845751960493514, 0.11037738958184812, -0.402248084605204], [-0.6532680095678675, -0.4103871031529211, 3.2662750016044737], [-1.8810460475305846, 0.5097543333801666, -2.0840336644620328], [2.3764338358371795, 0.19795173742829736, -1.287173923224628], [-0.510799409553644, 0.9300961123166346, -0.7018011736075336], [-0.3063469514130644, 0.23968670264157096, 0.29322669219948205], [0.46007635560689875, -1.1150312308655659, 0.8998712951832829], [0.6846723317600817, -4.6629911207553, -0.6592826180849348], [-1.0486580528106044, 3.28849045901827, 1.530520560681199], [0.9261629833152072, 1.3157248839141529, -1.0824604128614619], [-1.758711425414518, -0.08601237092658795, 0.5557940584167226], [0.35907559760144175, -0.06354453412152024, 0.23665424717222336], [1.338699214068026, 0.005989110393000679, -0.4589965881081606], [-3.2535562944807834, 1.7219126021442708, -0.32709366484363755], [0.28824935430770854, -0.5369740144628135, -0.2981264082509848], [2.827963116182983, -1.084433481985662, 0.5432184530097326], [-0.14326129679642957, -2.337210956214344, -0.8740349306954049], [0.365583690220342, 2.0469573105897005, -0.6760602102641223], [-0.21983892817681475, 0.2586381399899048, 1.4256486844182177], [1.0914454661039734, -0.3663750860778508, -1.2247859111589852], [-0.7596012579074539, 0.25043841162298164, 0.8976727324448885], [-0.22943238053608503, 0.14588179277830682, 0.4026539731107538], [-0.5656073670498324, 2.1733421449299497, -0.1679602194573236], [0.2765445011647612, -0.1810280080414492, -0.9764610685275094], [0.5721163269518641, -2.027209273685069, 0.8621184604683676], [1.8938211280578234, -0.6475916414720917, -4.464600104420889], [0.3877245612848279, 0.5241382241163686, 2.119219341107659], [-2.3184646313266137, 0.26069576921942783, 1.8856079568023618], [0.4664465502078878, -0.03764910765238598, 0.8676690725100735], [-0.7264233417112883, -0.23391926981698594, -0.914545725768543], [0.27701673682987205, 0.418189182204044, -0.0381350463909747], [0.9019918024398409, 1.8063686334913522, 1.0771092759400047], [0.805753729751107, -1.4160912243089054, -0.5942190375585633], [-1.6975202640703677, -0.789032510975468, -0.901866046385771], [1.2232985205884344, 0.15317521027279524, 0.2124804644474626], [0.9177199820298935, 0.3310489095649187, -0.22267277580904507], [-1.8681018467927002, -0.07654640918765059, -0.04712729808347774], [-2.7951668045646842, 4.8172374256955175, 1.5918721694046796], [1.9179923089331896, -0.2374703605989804, 0.10137889345079816], [0.8152764985351587, -4.418417277667633, -1.6968307739808124], [-1.531877858782022, 0.28036358243439435, 0.18807338256032385], [1.1069828434050923, -0.4278108212650885, -0.15056989174571953], [1.1747957114583714, 0.12434888718901395, -0.19500167385644382], [1.8874162421315737, 0.6891865404596254, 0.45236620856771664], [-0.31774912274311246, -1.3637116595809635, -0.03866200762168416], [-1.3387252325619716, 0.31118075394657185, -0.3630711709883385], [0.21777913073946295, 1.8562113950596084, 0.3881976642330702], [-1.0605051403871204, -0.2145909979480081, 0.3925440536466654], [0.3086092594616253, -2.344127539188188, -0.5426460461429318], [1.8973162790778353, 2.0670349150843084, 2.0573777174148717], [0.34740933855784695, -0.6852230565485947, -0.03451587388315615], [-2.219650727737276, -1.1581612209958838, -1.9876654993035714], [-1.8796540581045005, 0.2931833280429062, -0.37479813985113947], [1.1098578869860698, -1.2553966692858616, 0.6434547009347578], [0.4990390502902797, 0.7636731522099242, 0.006160355447318621], [3.6392587851444804, 1.77650373885758, -3.560262301110296], [-3.4067271683379214, -0.4361480140083571, 0.6480209466221923], [-0.3841127606836272, -1.4706303240343235, 2.642971624230503], [-0.34043508125575656, 0.8932582613054693, -0.08305146631559046], [0.2883829159099621, 0.6364904173886798, 0.08361476670951044], [0.492373979424575, -1.3022039398938097, -0.23559919724273348], [0.7330623940830476, -1.2686184006258314, -1.6165940750685586], [0.32937331855482876, 1.045752654320024, 2.081123929555795], [-0.7627581685061742, 0.01715394969410924, -0.5908583154239366], [0.6667152345220316, 0.6575090240809834, -0.41807123169815774], [-0.05875539666928586, -0.14282201789031646, 0.13108984532872633], [-0.6282945917958485, -0.5752905832132147, 0.4326268444943999], [-0.5861706500980898, -0.22833353280845356, 0.8314600017692576], [0.6918057355168054, -0.17268647888252303, -0.7175336896132438], [0.11982427109189212, 0.259550955485826, -0.08177482554599809], [1.6931188021779213, -3.0942537288838237, -1.1144848424927105], [-2.0788646569981943, 3.6149054748114957, 1.4448503329499942], [0.8443608383505662, -0.26457642759139866, 0.048030139823386456], [-1.3074683485021152, -1.6516800141540606, 0.23296699293858075], [1.4110783278087398, 1.2250764510080432, -0.6268072012252975], [-0.008888871543226259, 0.6835969006770012, 0.276783437667494]] | null | [] | null | null | null | -25.339391 | null | 5.792477 | 1.858661 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 10473391879146698847514053570609410817574853437979699118206226113844773771229460860758173141759405014280474740702716127079237655919355869285943321663354499 | PO_1047339187914669884751405 | null | null | null | [
"water_90k_train_56248"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:53 | 10073143511057077552569256471963869452751317677106911874546114598971899778578143152398459227159565399062329822650063680353570565157352653372274656322921737 | CO_1007314351105707755256925 | 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
]
]
| [
[
3.48901696,
3.28769185,
4.7664115
],
[
2.31892715,
3.95049694,
4.48933609
],
[
2.2871329499999997,
5.38815944,
4.42471695
],
[
3.41382779,
6.146232749999999,
4.65404248
],
[
4.71372199,
5.41925771,
4.6392627399999995
],
[
5.92736311,
6.0750432199999995,
4.79656647
],
[
7.12663929,
5.44340618,
4.84186782
],
[
7.13540967,
4.05522996,
4.88981774
],
[
5.91827683,
3.3393058499999997,
4.85736072
],
[
4.73611031,
3.9835285199999997,
4.69909356
],
[
3.4123402799999996,
2.1432153499999997,
4.76319886
],
[
1.3148921599999999,
3.41098103,
4.41566626
],
[
1.2781236799999998,
5.767950669999999,
4.33270955
],
[
3.3277933199999996,
7.28147465,
4.7712160599999995
],
[
5.99129265,
7.15840911,
4.79768287
],
[
8.049807359999999,
5.89326533,
4.9773546699999995
],
[
8.11050561,
3.5215256299999997,
4.78165104
],
[
6.15355505,
2.200112,
4.89406373
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3363495132579567959777391318917694979725486845201630293009220603338443232462973410559107569206345200774651291232241995363352556939717235355249439235575905 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.8016860900014395, -1.729207252351638, -1.3800198265477102], [-1.0496522620044995, 0.12455208180691502, 0.21067244693094517], [-0.15557985307139646, -0.8000161023125237, 0.5676158155583655], [0.8659236164449022, -0.07320366034547356, -0.6932068897058696], [-1.7635669990529268, 0.902521346647864, 0.9468440199028468], [0.12447508237455182, 1.9136358927509005, -0.45456564895978063], [-0.6504272050760347, -1.861566276606078, 0.3916451128075169], [-0.08697835879893429, -1.3144303100710653, -0.7673153433812421], [4.602076073674834, -2.4613218552313647, -0.03286935768837823], [-2.501671557774933, 0.2899228626999738, 0.6401282809993009], [0.5588488801878709, 1.5072888883251547, 0.3155196740012801], [1.393809724889118, 0.5492049512825382, 0.07558854276421348], [-0.11100918164464635, 0.7157507235136068, -0.02612530740525365], [0.4429907342895997, -1.5376686643666315, -0.2818069225303679], [-0.4726945153144855, 0.3784722099176428, 0.05164671926240171], [1.708527404802667, 1.5114188578791807, 0.011310716617838626], [-0.7262486461233311, 0.20697547418488393, 0.4961183426349449], [-1.3735098745388223, 1.6754976482967425, -0.07079487810292222]] | null | [] | null | null | null | -10,489.908795 | null | 5.219032 | 1.805708 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:21 | 10485668634185638278765950644871252631129927114686979058063783505684087211582363873712426251526053647159797024777342761766764177672051571566028139519344078 | PO_1048566863418563827876595 | null | null | null | [
"naphthalene_10k_test_2297"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 832647552392736155031921007622487165860930193391358923081148157791330953256049583231362609994808266531958822044101917381066415281276319360541971770435093 | CO_8326475523927361550319210 | 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
]
]
| [
[
3.84327,
10.888877769470215,
10.925057769470214
],
[
4.55633,
10.958027769470215,
10.177527769470215
],
[
3.67405,
11.716273769470215,
11.440027769470214
],
[
12.215387769470215,
7.779827769470215,
4.39996
],
[
12.362398669470215,
7.088657769470215,
3.63864
],
[
0.599658,
7.962857769470215,
4.97667
],
[
9.591407769470216,
2.80878,
10.952187769470214
],
[
8.879027769470214,
3.42298,
11.345777769470216
],
[
9.231057769470215,
1.9194,
10.587577769470215
],
[
10.964247769470214,
4.32663,
9.080617769470216
],
[
11.908986769470214,
4.52715,
9.336257769470215
],
[
10.582127769470215,
3.73016,
9.786577769470215
],
[
5.73097,
4.19694,
4.97671
],
[
6.450107769470215,
4.87541,
5.1394
],
[
4.76016,
4.51767,
5.01645
],
[
0.562769,
8.999497769470215,
11.588527769470215
],
[
0.869877,
8.900667769470214,
10.609307769470215
],
[
0.511895,
9.994767769470215,
11.816962769470216
],
[
11.919407769470215,
4.92566,
5.45615
],
[
11.763490769470215,
5.78011,
5.98723
],
[
0.234092,
5.00112,
4.74199
],
[
3.188,
1.94006,
2.23412
],
[
2.26333,
1.90254,
2.70526
],
[
3.88923,
1.87312,
2.98242
],
[
1.60694,
11.338497769470216,
6.577327769470215
],
[
0.863287,
11.699773769470214,
7.192167769470215
],
[
1.80289,
10.320417769470215,
6.644517769470215
],
[
8.987207769470215,
2.6944,
7.695017769470215
],
[
9.842307769470215,
3.12755,
7.9809877694702145
],
[
9.120427769470215,
2.08871,
6.887837769470215
],
[
7.560887769470215,
5.67686,
9.852077769470215
],
[
6.986987769470215,
5.15373,
9.196207769470215
],
[
8.303427769470215,
5.993077769470215,
9.312647769470214
],
[
9.122777769470215,
1.98732,
3.79349
],
[
9.988187769470215,
2.45989,
3.54882
],
[
8.482957769470215,
2.10163,
3.01393
],
[
10.529667769470215,
11.788398769470215,
10.657877769470215
],
[
9.571017769470215,
11.477561769470215,
10.681687769470216
],
[
11.005697769470215,
11.657999769470216,
11.541051769470215
],
[
8.957527769470214,
10.851147769470215,
6.763337769470215
],
[
8.618257769470215,
11.079737769470215,
7.726607769470215
],
[
9.388767769470215,
11.690077769470214,
6.370847769470215
],
[
5.04109,
11.537463769470214,
8.264397769470214
],
[
4.49992,
12.100503769470215,
7.673637769470215
],
[
5.94886,
11.956140769470215,
8.224457769470215
],
[
2.51854,
8.912407769470214,
9.608187769470215
],
[
2.88026,
9.676937769470214,
10.170877769470215
],
[
3.29175,
8.224467769470214,
9.668657769470215
],
[
11.074427769470216,
8.712187769470216,
7.853237769470215
],
[
10.991187769470216,
9.706197769470215,
7.814287769470215
],
[
11.991254769470215,
8.387587769470215,
7.6468577694702144
],
[
7.4936577694702144,
9.898437769470215,
0.694791
],
[
7.122407769470215,
8.997637769470215,
0.424701
],
[
8.128537769470215,
9.879887769470216,
1.49751
],
[
11.163707769470214,
5.59215,
2.11899
],
[
11.388307769470215,
5.01459,
1.29444
],
[
10.318927769470214,
6.16148,
2.05169
],
[
0.0278175,
5.34462,
12.151468769470215
],
[
11.788023769470215,
5.98473,
11.730940769470214
],
[
0.94147,
5.70465,
12.067695769470214
],
[
5.51507,
11.650854769470214,
2.02173
],
[
6.340687769470215,
11.178837769470215,
1.70855
],
[
4.78284,
11.055057769470215,
2.37023
],
[
1.10955,
1.94927,
4.09768
],
[
0.523354,
2.16147,
4.93466
],
[
1.21401,
0.910195,
4.0743
],
[
12.003292769470216,
2.52538,
11.916554769470215
],
[
10.997327769470214,
2.46949,
11.579536769470215
],
[
12.364831569470216,
3.48505,
11.917338769470215
],
[
1.18887,
7.335607769470215,
7.900477769470215
],
[
1.1516,
6.419977769470215,
8.327117769470215
],
[
1.70454,
7.934067769470214,
8.555837769470216
],
[
3.38842,
5.68229,
5.14891
],
[
2.96387,
5.72628,
6.05506
],
[
2.71147,
5.32799,
4.47448
],
[
11.255327769470215,
10.982977769470216,
2.55514
],
[
10.783697769470216,
11.755430769470214,
2.00536
],
[
12.145635769470214,
11.337777769470215,
3.00335
],
[
5.94297,
1.15961,
0.0038763
],
[
5.27209,
1.91089,
12.196191769470214
],
[
5.61147,
0.473969,
0.688172
],
[
8.163327769470214,
5.01035,
12.292899769470214
],
[
7.974027769470215,
5.35059,
11.364947769470215
],
[
8.530087769470214,
5.78178,
0.440248
],
[
3.11475,
9.047567769470215,
0.214155
],
[
2.14654,
8.965407769470215,
12.350656669470215
],
[
3.7025,
9.442417769470214,
11.953510769470215
],
[
11.918783769470215,
2.33458,
6.460967769470215
],
[
11.797766769470215,
3.27895,
6.0766
],
[
12.128276769470215,
2.35493,
7.4243277694702146
],
[
6.907187769470215,
10.543607769470215,
4.89765
],
[
7.590587769470215,
10.193747769470214,
5.58376
],
[
7.240977769470215,
10.605147769470214,
3.9512
],
[
9.629337769470215,
8.586507769470215,
5.21139
],
[
10.595987769470215,
8.186457769470215,
5.3119
],
[
9.555597769470214,
9.353017769470215,
5.89503
],
[
5.15605,
7.356977769470215,
4.00631
],
[
6.068377769470215,
7.460397769470215,
4.43777
],
[
4.5545,
6.7837977694702145,
4.59996
],
[
12.330231769470215,
1.76308,
9.130907769470214
],
[
0.897377,
1.97237,
8.993287769470214
],
[
12.110555769470215,
1.62081,
10.082307769470216
],
[
8.992577769470214,
7.294077769470215,
1.37485
],
[
9.674727769470215,
7.3401977694702145,
0.627033
],
[
8.934447769470214,
8.145827769470216,
1.93964
],
[
1.27764,
5.04423,
3.22756
],
[
0.476435,
5.46992,
2.75225
],
[
1.4184,
4.15874,
2.77278
],
[
9.913867769470215,
0.793691,
5.94965
],
[
9.609487769470215,
1.08947,
4.98709
],
[
10.772517769470214,
1.26167,
6.21972
],
[
2.76582,
0.919491,
12.080246769470214
],
[
3.00522,
1.93668,
11.903378769470216
],
[
2.74233,
0.705377,
0.629893
],
[
4.90146,
9.573827769470215,
6.298407769470215
],
[
5.46149,
9.818617769470215,
5.48911
],
[
4.90976,
10.322407769470214,
6.975237769470215
],
[
7.535197769470215,
0.462655,
8.574747769470214
],
[
7.610887769470215,
0.233041,
9.529067769470215
],
[
7.901937769470215,
1.37657,
8.453307769470214
],
[
9.469647769470214,
6.3117877694702145,
8.066747769470215
],
[
9.994017769470215,
7.219487769470215,
8.072507769470214
],
[
10.119267769470214,
5.52446,
8.255197769470215
],
[
1.78432,
4.91282,
8.777557769470215
],
[
2.22462,
5.32339,
9.637807769470214
],
[
2.03183,
3.89059,
8.663017769470216
],
[
4.78629,
2.89051,
10.490397769470215
],
[
4.52553,
3.59738,
11.176177769470215
],
[
5.61881,
3.27751,
9.979117769470214
],
[
4.27559,
6.738027769470214,
1.45274
],
[
3.77729,
7.589537769470215,
1.1148
],
[
4.6823,
6.856967769470215,
2.373
],
[
2.47071,
2.16342,
8.829157769470214
],
[
2.71294,
1.43806,
8.120537769470214
],
[
3.16689,
2.23424,
9.524457769470215
],
[
10.164387769470215,
0.338784,
0.853024
],
[
10.933877769470215,
0.813845,
0.360664
],
[
9.309287769470215,
0.935421,
0.928853
],
[
4.97392,
1.47249,
4.48897
],
[
5.72072,
0.751609,
4.46859
],
[
5.3665,
2.36315,
4.77516
],
[
2.2008,
8.657127769470215,
5.91737
],
[
3.21477,
8.854717769470215,
6.07131
],
[
1.80453,
8.007377769470214,
6.570777769470215
],
[
3.67691,
9.705017769470215,
3.07475
],
[
4.35486,
9.066577769470214,
3.53417
],
[
3.47338,
9.349977769470215,
2.10527
],
[
3.49973,
0.740381,
6.746417769470215
],
[
3.90312,
1.07172,
5.86509
],
[
2.79672,
0.0191214,
6.6052377694702145
],
[
0.339352,
11.685363769470214,
12.400400769470215
],
[
0.585459,
0.192763,
12.215002769470216
],
[
12.356407369470215,
11.440027769470214,
0.871251
],
[
6.578107769470215,
7.711947769470215,
12.011568769470214
],
[
5.98721,
7.335437769470214,
0.293735
],
[
7.035787769470215,
6.958517769470215,
11.505596769470214
],
[
3.86798,
4.24735,
0.41863
],
[
3.65628,
3.49811,
1.06479
],
[
4.1049,
5.07975,
0.919549
],
[
6.458027769470215,
3.4972,
7.948217769470215
],
[
7.370417769470214,
3.09268,
7.740007769470215
],
[
5.83249,
3.48777,
7.1194777694702145
],
[
2.66207,
5.93317,
11.263367769470214
],
[
2.95642,
5.23182,
11.975420769470215
],
[
3.37636,
6.630297769470215,
10.959627769470215
],
[
8.227007769470216,
2.53048,
1.14199
],
[
8.114087769470215,
3.47563,
0.815253
],
[
7.477247769470215,
1.90738,
0.779272
],
[
7.655957769470215,
12.131315769470215,
11.171367769470216
],
[
7.471687769470215,
11.301867769470215,
11.741220769470214
],
[
6.996497769470214,
0.462517,
11.517912769470215
],
[
10.632097769470215,
7.346897769470215,
11.543040769470215
],
[
10.470167769470216,
7.3526077694702145,
10.542897769470216
],
[
11.571440769470215,
7.734537769470215,
11.782468769470215
],
[
7.719157769470215,
6.586127769470215,
5.98679
],
[
8.266207769470215,
6.13756,
6.7280777694702145
],
[
8.427007769470215,
7.026937769470215,
5.35961
],
[
11.684306769470215,
11.485603769470215,
8.190967769470216
],
[
11.432047769470215,
11.561689769470215,
9.179917769470215
],
[
11.467440769470215,
12.359139269470214,
7.723107769470215
],
[
1.38165,
11.454057769470214,
3.5662
],
[
2.11947,
10.939147769470214,
3.09479
],
[
1.60885,
11.436647769470214,
4.58048
],
[
4.61615,
7.065307769470214,
9.877727769470216
],
[
4.82778,
6.741327769470215,
8.961787769470215
],
[
5.4694,
7.530587769470215,
10.258227769470215
],
[
5.30641,
7.0882977694702145,
7.409487769470215
],
[
5.00586,
7.9433077694702146,
6.891297769470214
],
[
6.285787769470215,
6.873297769470215,
7.132527769470215
],
[
9.127607769470215,
9.604397769470214,
2.80711
],
[
10.032007769470216,
10.063727769470216,
2.55742
],
[
9.251937769470215,
9.125917769470215,
3.68426
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8469150198972968319869583855832908400992105533537072120698102418114353285837482148909939824893904832109469265486000767454308132467308003453618318702276354 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.5589284196540234, -3.0371561439204315, -2.590735161219261], [-1.0783061266614975, 0.6773871534553427, 1.000948807745879], [-0.3475212180818126, 2.726122394464652, 0.9822285013520944], [0.3860446338590804, -1.4764281117685116, -0.6898716941335234], [-0.12751013420339177, 1.6394122942587592, 1.6770523821665773], [-0.1778615573282823, 0.029313215833814674, -0.798156329519022], [0.04356363169607624, -0.7983948323801892, -0.6261827573706057], [-0.11906843384277543, -0.15812956516158352, 0.04275358925123978], [-0.008448465169042156, 0.8291963927959994, 0.4321290239769095], [-0.3760955954158883, 0.9323597212898928, -1.277729209922413], [1.638198097874636, 0.3805430233143051, -0.0587393519313528], [-1.1835682803336611, -1.2008488967291284, 1.1868205920768482], [-1.0038888975617202, -2.3460745898184427, -0.1574626244334473], [0.4856568715709793, 1.4290614435407354, 0.27825608442480915], [0.5767996558620534, 0.8696638237125616, 0.09567563957794534], [0.16709727274146463, 0.034101399274604385, -1.2705827969187165], [-0.1255197194165613, -0.00535399895579111, 1.1053263326238958], [-0.15689975768109304, 0.0227032174469613, 0.23477137549370092], [1.5260236976442856, -0.22667095104533636, -1.0274659894919975], [0.22114635749757594, -0.11964040706801062, -0.45577029485891907], [-1.7013710011743013, 0.04656269676486047, 1.493062602230999], [-1.192601034148406, 0.21780298102557963, 1.8898923354720534], [1.3571333170284103, 0.12783232988675017, -0.9249444505154263], [-0.051513582521122675, -0.1720759115579354, -0.7629099430541896], [0.13480918903823502, -0.49207476674420175, -0.02053115020823468], [0.506892299046162, -1.2688655763183136, -0.31309658238409194], [-0.7928528931697985, 1.6019456629772442, 0.016616277516725557], [-1.6838779004116124, -0.5239474218274349, -0.139077089328428], [1.4213903242424715, 0.7617911478145332, 0.438446314306876], [0.2868534621075327, -0.3257884037307051, -0.22212031645426902], [-3.5959943661287777, -1.5044500297478112, 1.6284975360486234], [-0.5181279520149589, -0.32667953714833836, 0.3430998086773412], [3.8605504125665857, 1.8612156187284588, -2.2661197579239323], [0.47674553739464676, 0.340219127756009, -0.5911054911164189], [-0.03108533545644244, -0.04304621057981346, 0.2938407286565958], [-0.38837892640755717, -0.06376699224475424, -0.17481522532883037], [0.6785883405924932, 0.28993188358285066, -1.0865062886699866], [-0.8580465661658974, -0.09837982838201392, 0.3448361095066373], [0.14461642668942418, -0.15787241571308888, 0.4593261556981369], [-0.787649194380699, 0.342120646021859, 2.9312261822370007], [0.7416441606694038, -0.6797288179104374, -2.682276895750833], [-0.002680316835873606, 0.15239422181286458, -0.25681467720589124], [1.0573612390353728, -2.202010188842229, 1.639329902361265], [-2.8375509312018985, 2.000340842270686, -1.9614085024969081], [1.9761523157326895, 0.33531637621354593, 0.5736904458355666], [2.046211447096596, -1.7109024427896684, 0.4852969490714], [-0.5303132800127665, 1.2309262757301223, -0.08074882960141401], [-1.3759230060727166, 0.39283849626981526, -0.6939435884359937], [-2.242208761988021, -1.9478008301634133, 0.6635886788329144], [0.19821192236775234, 2.079003422299237, -0.05620731882889024], [2.1400124541857686, -0.4478606726994881, -0.3657822980574592], [0.08875992388723238, 2.4167148008804658, 0.3851140390589631], [-0.04465380659239254, -1.135221582167271, -0.4079942689930669], [0.009435563465177715, -0.489546636415831, -0.0967237512423831], [0.7266444989098251, -0.6095482669081183, -0.028493242997122355], [-0.619257501565446, 1.0818749967476882, 0.6655357294631691], [0.04943990855366661, -0.29977424620086623, -0.3620633879895163], [-3.2329930114325265, -1.006863678702822, -0.34739416110304533], [0.2927917497090265, -0.4817974616357307, 0.47564842423327836], [2.987603922201234, 1.110291528551828, -0.3951957718212772], [-0.32120567966377167, 2.195427509874018, -0.20466320794153817], [0.9652514340526579, -1.2440569423412828, -0.48195790901506125], [-0.6047478547751742, -0.998216865881602, 0.47680191079819534], [-1.3575192580219353, -2.666544379745123, 2.1305157038956626], [1.3374633356056151, 0.00944289200763903, -1.8458343523910128], [-0.03726182237000727, 2.4025737494210886, -0.4490618598366386], [-2.754248386419734, -0.30642197140394056, -0.9479794904885059], [3.2594624926064113, 0.7708672657858539, 1.1121258323749854], [-0.4245515712568494, -0.44454765113709493, 0.09509802901235533], [-0.16751486956928985, 0.9558847762322792, 0.5316705781135898], [0.04242896517511314, -1.3346013012716105, -0.18131811424894145], [-0.1547293816444729, 0.40446095751526856, -0.42651466662503706], [0.13330748829601413, -0.5678796488544057, -0.9743622433492393], [-0.3230720729627953, 0.20840813650342663, 1.3066444295271746], [-0.03566970736132576, 0.17987452147653216, -0.3384810923604498], [2.0415844915899553, 4.287943203362283, -0.8041275738795136], [1.1826619694612264, -2.4051322346590625, 1.6605870119147355], [-2.688859574719044, -1.564283892991138, -1.173074154442311], [-0.2665360538270603, 1.4785833103503303, -0.20362940644877045], [0.8684756458223839, -1.729670449755686, 0.4781808909773067], [-0.47395722212682107, 0.3655819556540789, 0.0647661024122613], [1.1754071460660904, 0.6526088743879149, 2.7559482613575064], [-0.4203001493461552, 0.24719954276833306, -1.645513631088978], [-0.7484740153300967, -1.2256271757965562, -0.7156863765431135], [-0.7034013109851817, -1.7611181361044763, 2.593983136546791], [-0.21274585308570668, 0.06548681469455155, -0.19617857706591177], [0.8916060869399303, 1.2644944693354703, -1.4113168306699067], [-0.33870008135115776, 0.4316567883117987, -3.5626863574628844], [0.10702143750444483, -0.062284371731426695, 0.28380452825868624], [0.6621793437442001, 0.037186715650817936, 3.2556464468277384], [-0.47861453254306496, -0.4246278921724228, 1.077720710547724], [-0.1766954951579583, 0.6861293674210295, -0.8849800438151438], [0.8471187987087888, -0.05547533186589028, -0.5954679252679471], [2.8593977932848, -0.5945355959015668, 1.427244485380208], [-2.6007219264786743, 0.9779484590980602, -0.9709928483832975], [-0.4225047830664703, -0.4349251447929188, -0.6045397068236102], [0.3407893664149811, 0.3237680676758373, -0.14150201296414824], [0.16547285143613413, 0.005406079307838678, 0.040008854960772784], [-0.4017025635154801, -0.16091180944748862, -0.0767363441934527], [1.7665213100138244, 0.8137414073923744, -3.115324372564018], [-1.3114448416601185, -0.5021829516420272, 0.4822397760328041], [-0.3904369892786459, -0.39554138414918655, 2.6739336320256437], [-0.4536974881745945, -0.9298576094554677, 0.7006606962895893], [0.46606060921436293, 0.6602409659452606, -0.6622790813043244], [0.3098338632433267, -3.65587159352868E-4, -0.31333161611273297], [-0.9547226168360471, 0.7611450218815533, -0.24442597131374313], [0.20020970906120067, 0.11604291663847997, 0.4125661520208564], [0.5923283603318572, -1.0008837615110153, 0.06348425794387985], [-1.5126675374189307, -0.4216106141578767, -2.116738911351522], [0.5032193549841895, -0.4961943616189054, 2.2358429038026895], [0.7628145419097228, 0.5965433563510276, -0.06291185107707892], [1.0214557173905878, 3.89486013324938, -0.9428885385065038], [-1.0017380353955592, -4.124104746987492, 0.6765545616490868], [0.11036524761800688, 0.2309618343385145, 0.18645633316161128], [-1.2031471970276473, -1.491432109943748, -0.07480273645173656], [0.6513079496906401, 0.4624397021402813, -0.34704854877513597], [0.12182335871003776, 0.6882802295871906, 0.865284043898403], [-0.9754376744323198, -1.1179539750187766, -2.444129620667704], [0.033764633234636514, -1.3515003130892105, 3.247077689488355], [0.8858820182719209, 2.0590689195213288, -0.8854743952001082], [2.5459009597355133, 1.2944634379450246, 0.345868176433142], [-1.3611965384995655, -1.9320336228324426, -0.2692359062154713], [-0.9735686792839017, 0.8586406551109862, -0.09605984600520717], [1.6266632322254657, -2.4033022672515623, 2.0148851803862184], [-1.0278606033168376, -1.195502096223329, -2.011637205058689], [-0.6628948523277012, 3.256943035109356, 0.41954604666330164], [2.6833306447556255, 2.263912522354223, -1.0397987556221628], [-0.4618976501830835, -0.2612313165531393, 0.20357129847895886], [-2.564152933238279, -1.7949031504927033, 0.8684105995875201], [-0.9938631045613889, 1.4172837386147408, -1.6573693914968093], [0.9536168308433635, -1.688986198056245, 0.6823957135398507], [0.14360430727494436, 0.3573037381637535, 0.8799931658089236], [-2.0184236955628063, -1.1545142954278567, -3.1908864153973977], [0.0012404750630081196, 1.4773170769783162, 1.1466220189310563], [2.4314976418571654, 0.09479101078379845, 1.9940877308924516], [-0.9087826293596155, 1.8673429740526233, 0.031529687968874946], [-1.0873822446328183, -0.25204418634098447, 0.5657504687665326], [2.177964764020933, -1.1874320266845673, -0.21510616412812894], [1.4217719288203388, -1.6774426595757597, 0.042650425922745885], [-1.5946171205159294, 1.208719491147641, -0.13797607339296772], [0.11558238929564467, 0.6854008495905556, -0.05401612799711369], [2.654220286446273, 1.8843330505990323, -1.4076742415175374], [-2.149890809053742, -0.48848421457972324, -0.30102747032590765], [-0.3489786873843261, -1.1034660103067928, 1.5586595618832533], [1.000918452836276, -2.2235535018291, -2.7279220069625487], [-1.413372291691601, 1.0414986305599352, -0.4818104708827034], [0.29334117357284223, 1.2723216995974072, 2.7870663801163196], [0.6588142851939158, 0.6486237083985964, -0.027440968373653327], [-0.13037346946209363, -0.20085540135261476, 0.13588895653697314], [-0.534619340760746, -0.5343981835622094, -0.28185530942060283], [-1.3309847306131866, -3.198414432978961, 1.1269173461830002], [0.4867800032262933, 1.7519639626513193, 0.3501512541781365], [0.9184788547699704, 1.1247708204324967, -1.3316482022087968], [0.03249540773581862, -0.3316486358503624, -0.7163758666326692], [-0.6017470551401269, -0.3025595259777316, 0.6080218485966492], [0.08029003682484176, 0.15032228241167156, -0.09439596331739268], [-0.3986518951003707, -1.8842766771954838, -1.2381030436434217], [-0.12453145028819819, -0.5957541287013476, 0.5329975213048102], [0.6045397068236102, 2.0045038013019654, 1.0406356838440762], [-1.7646002778775152, 0.37023666422092827, -1.2480290990836287], [0.330865479182603, 0.10662292090551297, -0.06163434302435504], [1.3621245314502881, 0.031107841453705293, 1.6174873766940208], [-0.126946400167906, 0.22030032280278153, 0.10492044411834599], [0.4666416889124789, 1.4613850858523572, -1.2771784851338999], [-0.7109640198920059, -1.8628114196904493, 0.8266075526484226], [-1.3140987280425593, -2.847503005136051, -0.10405923196875005], [-0.14182334136437513, 1.3193761458978375, -0.44516342216047167], [1.1223597733268809, 1.341994889967789, 0.6337628119400603], [-2.8934776839377427, 2.887020761023602, 1.7132310979977903], [0.4189714715886719, -0.009102570106831936, -0.2589095996100695], [2.684249964875033, -3.3126919948032394, -1.4254058451413933], [2.279215733209832, 0.3344265437206099, 0.7540896736066663], [-0.13298702717891878, 0.2338177976905985, -0.1671900720365369], [-1.9976132368220665, -0.18976892108243873, -0.5630402089805434], [2.2177687233418846, 0.3626418658382378, -1.296332433093443], [-0.5125469850636499, 0.27351378026167666, 0.05702386589721307], [-1.9221899592897298, -0.4682765176153877, 1.2234849864617103], [0.05304954094703848, 0.09139559732391116, 0.011893096946643006], [-0.05276897485399288, -0.07737379729511737, -0.05583135159137782], [-0.06961248055117578, 0.0014062779156757957, 0.004485544992047014], [0.6912810292222378, 0.4817497610634973, 2.3319422111903805], [0.08213821717810353, -0.2976411633389013, -0.2866557215535469], [-0.8509565265657496, -0.1204625914766883, -1.6821736890581827], [1.5317390934809796, 2.297610808429298, 3.997611502255803], [0.36673630950212743, -0.6456012266852612, -2.7862901617136124], [-2.080187263773757, -1.0549632011767298, -0.5575806616676467], [1.6635487838088645, 1.2740259109508372, -2.4106481553755077], [0.5147932483742778, -1.5347312202847117, 1.286467087472442], [-1.8287402018688217, 0.2180609977572058, 0.4003144768634879], [0.5991842334864955, 0.8814675471325019, -1.9912126873114742], [-1.3067311578403262, -0.41256788658711946, 0.6411390549736086], [0.1965848992130273, -0.6283769836933426, 1.5946518118411899]] | null | [] | null | null | null | -26.173302 | null | 4.858615 | 1.880229 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 11879558443301177859655664331349856212225677976864142678565333690723704437059520841241152460819016936331027336078510224192559659316041162397022500689800568 | PO_1187955844330117785965566 | null | null | null | [
"water_90k_train_2703"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:30 | 11176192842572262092648607079687334793768571543592355863891098999649172978020216053969018403008359666719748571501442001431204061660997329061711856374426747 | CO_1117619284257226209264860 | 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
]
]
| [
[
11.615130769470214,
7.6156777694702145,
1.88953
],
[
11.220337769470214,
7.133477769470215,
2.65821
],
[
0.146526,
7.534567769470215,
1.81288
],
[
6.152247769470215,
7.293857769470215,
7.773187769470215
],
[
5.43175,
6.772077769470215,
7.267537769470215
],
[
5.8214777694702144,
8.198577769470216,
8.128247769470214
],
[
3.79663,
5.35315,
9.499457769470215
],
[
3.85363,
6.219487769470215,
9.010997769470215
],
[
4.63158,
4.81257,
9.322377769470215
],
[
10.655827769470214,
5.82012,
3.6632
],
[
9.712937769470216,
6.02113,
3.2924
],
[
10.685047769470215,
5.84706,
4.67431
],
[
8.895597769470214,
2.32908,
5.74893
],
[
8.503277769470214,
3.05327,
5.11388
],
[
8.934047769470215,
1.41675,
5.37244
],
[
6.990247769470215,
9.795917769470215,
4.65986
],
[
6.795617769470215,
10.337647769470214,
3.80837
],
[
6.09527,
9.597147769470215,
5.12385
],
[
5.6623,
10.726917769470216,
11.306987769470215
],
[
5.99636,
11.700431769470216,
11.182567769470214
],
[
5.34832,
10.372457769470214,
10.431027769470216
],
[
11.800259769470214,
7.661767769470215,
10.082387769470214
],
[
11.746204769470214,
7.8361877694702144,
9.092137769470215
],
[
11.086987769470214,
7.003607769470215,
10.345757769470215
],
[
6.724567769470215,
0.846823,
10.886817769470214
],
[
6.45367,
1.67199,
11.462471769470215
],
[
7.164987769470215,
1.20031,
10.059327769470215
],
[
7.957437769470215,
0.111494,
0.557914
],
[
7.451897769470214,
11.761701769470214,
0.895652
],
[
7.533097769470215,
0.446959,
12.081358769470215
],
[
8.375207769470215,
4.0369,
10.140687769470215
],
[
8.131377769470216,
5.0352,
10.255537769470216
],
[
9.078657769470215,
3.86475,
9.414157769470215
],
[
2.87536,
2.64358,
9.362247769470216
],
[
3.18023,
3.59772,
9.377937769470215
],
[
3.55012,
2.01327,
8.899997769470215
],
[
12.250941769470215,
8.029857769470215,
7.3155177694702145
],
[
0.562788,
7.443807769470215,
7.080747769470215
],
[
11.971947769470216,
8.592647769470215,
6.535977769470215
],
[
1.30881,
10.593307769470215,
8.199837769470214
],
[
0.641305,
9.948567769470214,
7.737067769470215
],
[
1.73375,
11.294817769470214,
7.584017769470215
],
[
11.104847769470215,
9.730727769470215,
0.0611553
],
[
11.744518769470215,
10.507437769470215,
0.33495
],
[
11.457838769470214,
8.834297769470215,
0.348202
],
[
9.836037769470215,
9.966817769470214,
3.32722
],
[
10.377977769470215,
9.766217769470215,
2.49071
],
[
8.866757769470215,
9.712687769470215,
3.21223
],
[
3.02104,
7.758447769470215,
7.858167769470215
],
[
3.33782,
8.528537769470216,
8.457647769470215
],
[
3.06528,
7.886307769470215,
6.884517769470214
],
[
9.904587769470215,
2.05927,
0.861569
],
[
10.548447769470215,
2.01514,
0.0926438
],
[
9.247087769470214,
1.3223,
0.732944
],
[
8.007697769470216,
10.957567769470215,
8.366627769470215
],
[
8.565577769470215,
10.752447769470216,
9.181447769470214
],
[
8.005017769470214,
10.194017769470214,
7.710067769470215
],
[
5.17124,
2.86376,
0.0804082
],
[
4.24933,
3.32672,
0.0656589
],
[
5.32467,
2.27703,
0.894124
],
[
10.288057769470214,
11.605269769470215,
10.331267769470214
],
[
10.423637769470215,
11.197557769470215,
11.283567769470215
],
[
9.888677769470215,
0.0785147,
10.460217769470216
],
[
5.86805,
5.97712,
11.981464769470215
],
[
5.4207,
5.04132,
11.977218769470214
],
[
6.517177769470215,
6.07801,
11.205087769470214
],
[
1.87118,
1.64542,
11.693268769470215
],
[
2.24564,
1.97106,
10.783357769470214
],
[
2.59166,
1.71573,
12.365160969470216
],
[
4.48043,
9.946497769470215,
5.74352
],
[
4.17764,
9.389837769470216,
4.9783
],
[
3.84798,
10.740807769470216,
5.82213
],
[
0.198678,
12.337342769470215,
0.501831
],
[
0.546022,
0.345176,
12.115266769470216
],
[
12.421282769470215,
0.586603,
1.17194
],
[
7.8018877694702145,
6.5348077694702145,
9.965557769470214
],
[
7.190857769470215,
6.748147769470215,
9.181947769470215
],
[
8.410127769470215,
7.351537769470215,
10.066977769470215
],
[
5.21415,
3.32999,
5.01427
],
[
5.10879,
4.13187,
5.61354
],
[
6.11529,
3.44014,
4.49755
],
[
8.192117769470215,
4.22109,
0.375505
],
[
8.056317769470215,
4.203,
11.804444769470216
],
[
8.947117769470214,
3.64003,
0.737236
],
[
2.74971,
4.08149,
0.0127163
],
[
2.88858,
5.08286,
0.190647
],
[
1.9107,
3.86818,
11.876889769470214
],
[
4.1776,
0.0808913,
1.50557
],
[
3.46403,
11.879847769470215,
1.2335
],
[
3.82012,
0.822429,
2.09509
],
[
0.396771,
3.61606,
3.26554
],
[
12.092961769470215,
4.29091,
3.06172
],
[
0.0805653,
2.64593,
3.18454
],
[
4.40988,
7.742027769470215,
4.09775
],
[
4.94504,
7.779467769470215,
3.22419
],
[
3.55122,
7.297247769470215,
3.7818
],
[
10.714457769470215,
5.77411,
0.00354188
],
[
9.836577769470214,
5.33015,
0.170765
],
[
10.914507769470214,
6.651777769470215,
0.531056
],
[
1.54581,
9.594907769470215,
10.623777769470214
],
[
1.64964,
10.122757769470216,
9.740577769470214
],
[
0.638697,
9.174887769470214,
10.566277769470215
],
[
2.52947,
12.066197769470214,
6.357727769470215
],
[
1.93904,
12.336401769470214,
5.54693
],
[
3.28824,
0.307179,
6.485267769470215
],
[
8.071237769470216,
6.24648,
2.48382
],
[
7.326797769470215,
6.945727769470214,
2.27073
],
[
8.127487769470214,
5.45406,
1.83242
],
[
7.891427769470215,
5.82074,
6.513477769470215
],
[
7.421617769470215,
6.649207769470215,
6.9313677694702145
],
[
8.892557769470216,
5.72281,
6.818337769470215
],
[
11.910515769470216,
9.446327769470216,
4.86374
],
[
11.012917769470215,
9.650037769470215,
4.46505
],
[
0.273035,
9.607917769470214,
4.27216
],
[
5.38284,
10.020697769470214,
8.378587769470215
],
[
6.232367769470215,
10.611007769470215,
8.506497769470215
],
[
5.04456,
10.075287769470215,
7.406207769470215
],
[
1.71522,
6.571267769470214,
4.7093
],
[
1.46848,
6.537657769470215,
3.71446
],
[
1.41609,
5.66359,
5.06802
],
[
10.096187769470214,
12.082965769470215,
4.80835
],
[
10.075737769470216,
11.174767769470215,
4.24
],
[
10.630537769470214,
12.039745769470215,
5.62671
],
[
0.42707,
4.42737,
6.20654
],
[
0.487767,
3.89774,
7.036077769470215
],
[
0.648087,
3.87486,
5.42753
],
[
0.492948,
5.09408,
10.672197769470214
],
[
12.420308169470214,
5.68319,
11.322287769470215
],
[
1.20262,
5.70767,
10.307627769470216
],
[
2.28125,
10.833787769470215,
0.555012
],
[
1.46137,
11.489953769470215,
0.470423
],
[
2.26208,
10.200297769470215,
12.164604769470214
],
[
7.582687769470215,
1.19169,
8.073777769470215
],
[
8.266727769470215,
1.87502,
7.697557769470214
],
[
7.963107769470215,
0.213745,
8.164437769470215
],
[
9.077527769470215,
8.753717769470214,
6.47336
],
[
9.506647769470215,
7.963857769470215,
6.04595
],
[
8.513387769470215,
9.290107769470215,
5.82287
],
[
0.278149,
3.16511,
8.521047769470215
],
[
1.13363,
2.6279,
8.740167769470215
],
[
0.294234,
3.89904,
9.177667769470215
],
[
1.47922,
0.619716,
4.19431
],
[
0.546102,
0.637343,
3.77048
],
[
2.22751,
1.22396,
3.72531
],
[
2.45552,
7.314757769470215,
11.778710769470216
],
[
1.80907,
7.927887769470215,
11.271067769470214
],
[
3.38448,
7.413417769470215,
11.384897769470214
],
[
1.87697,
10.230307769470215,
3.27071
],
[
1.52416,
11.056917769470214,
3.742
],
[
2.05518,
10.416897769470214,
2.26848
],
[
10.741627769470215,
6.12539,
6.438337769470214
],
[
11.214187769470215,
7.008697769470215,
6.706147769470215
],
[
11.447480769470214,
5.39302,
6.305297769470215
],
[
1.82423,
7.374127769470215,
1.85788
],
[
2.10186,
7.239067769470215,
0.843921
],
[
2.27347,
8.202697769470216,
2.24395
],
[
9.302857769470215,
8.701667769470214,
10.660237769470214
],
[
9.360677769470215,
9.179417769470215,
11.546273769470215
],
[
10.225817769470215,
8.741207769470215,
10.186957769470215
],
[
5.96153,
3.74866,
8.770067769470215
],
[
6.4196377694702145,
4.2008,
7.991997769470215
],
[
6.726027769470215,
3.41883,
9.398387769470215
],
[
11.421467769470215,
1.15162,
2.84813
],
[
10.728337769470215,
1.58371,
2.22984
],
[
10.933167769470215,
0.61205,
3.54596
],
[
10.763337769470215,
11.458764769470214,
7.540077769470215
],
[
9.841597769470216,
11.016337769470216,
7.292587769470215
],
[
10.827737769470215,
11.622171769470215,
8.544147769470214
],
[
9.939367769470214,
3.41051,
8.079427769470215
],
[
9.507367769470214,
3.49944,
7.138027769470215
],
[
10.943477769470215,
3.29982,
7.911187769470215
],
[
4.864,
1.10369,
6.579727769470215
],
[
5.70562,
0.944008,
7.074447769470215
],
[
5.07853,
1.7892,
5.869577769470215
],
[
5.84494,
7.677247769470215,
1.80852
],
[
6.08102,
8.654097769470216,
1.58958
],
[
5.77922,
7.137657769470215,
0.937403
],
[
7.649817769470215,
4.26087,
4.48641
],
[
8.132407769470216,
4.77276,
3.72045
],
[
7.603257769470215,
4.83981,
5.30632
],
[
11.193687769470214,
2.17392,
10.944127769470215
],
[
12.173190769470215,
2.40357,
10.778187769470215
],
[
10.606047769470216,
2.45497,
10.143847769470215
],
[
3.34479,
2.32978,
2.92252
],
[
2.66475,
3.04015,
2.6711
],
[
4.05145,
2.71931,
3.52659
],
[
4.64504,
5.89074,
6.070567769470215
],
[
4.76504,
6.566107769470215,
5.35229
],
[
3.65731,
5.59642,
6.068947769470215
],
[
6.02715,
10.418207769470214,
1.51113
],
[
5.4771,
11.087867769470215,
2.06988
],
[
5.802,
10.560527769470214,
0.4769
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13071614152503117121110788619988163265936447651661407254239261552246593836709620878451206444908820873518894235332895252991508714912121857192173872113025214 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-3.3293394945126997, 2.5474360508782974, -2.8513450694086693], [-0.6269242844480524, -1.7540194236730133, 2.3549468962538573], [3.941723777260877, -0.6728425898461959, 0.2649987944764472], [0.012273790877222197, 0.9416353143814624, 1.1490894394402207], [-0.020497022617009503, 0.08352717111322729, -0.20744762043527207], [0.009690891619096188, -0.4839223053079462, -0.44373240499346933], [-0.5873024545847189, -1.1021997769347787, 0.8311564526732267], [-0.3230716393212295, 1.6551318010174965, -0.9447315151609764], [0.8339230858627645, -0.7429450853666786, -0.11422812668578158], [-1.063202390926137, 0.06945463502123976, -1.1975141930884472], [0.9366744548691878, -0.1614252410613464, 0.47283409047150715], [-0.18983570188356552, 0.14413334998516944, 0.7273209797524081], [-0.21038554204328438, 3.6020740208807087, 0.7534218655953986], [0.2902853014589437, -1.385862070759896, 0.7083665069131139], [0.072651007002444, -2.3782117662567885, -1.3674323042151695], [-0.7939543427468245, 0.6445865054213868, -0.9942620548018866], [0.4713466999009563, -0.6865022991675817, 0.9859708280645882], [0.6709562490351475, 0.08190491801572558, 3.0311762267286254E-4], [1.1643059219826786, 2.2562760943812195, 1.3385127481947503], [-0.49727412911764346, -1.253397581667716, 0.18923987837221365], [-0.6890477751585827, -0.8600846815249612, -1.6627205284182665], [0.4184060029869231, 0.664985004674656, 0.683692301821468], [0.4389103107822373, 0.2656379821443749, -1.3574108476304958], [-0.5600264000985233, -0.7789373353246155, 0.5564662028436479], [-0.912581329475658, 2.001203788986545, 2.1742788107119875], [-0.08850667721282954, -1.6910069677526787, -0.9401045596543357], [0.4979245914662809, 0.04688836158074492, -1.748702978076817], [-0.31461562878894317, 2.268170882529969, -3.590886068484145], [-0.7782478452350597, -1.2780978052533074, 0.7150445870257912], [1.429438711702945, -1.3268607993228252, 3.324565100873701], [-0.3907388038084137, -0.25730555945832967, 0.6177744474105528], [0.5634261499740683, -0.49467227972309386, -0.8118854214909291], [-0.18444900635371622, 0.3078894144624666, -0.05623420460596726], [-0.06087547028427807, -2.8298841483192922, -0.6201768216848537], [0.7587426476072525, 1.66802396476749, 0.02096067217911825], [-0.7100880639291742, 1.1419516992678396, 0.5860709125379653], [-1.8420573343532582, 1.0208182642889232, 2.176321262486709], [2.598575400728171, -1.631827903273647, -0.6601412283851361], [-0.31645253446149524, 1.3646396525316862, -1.6275912251761884], [-0.9430966864580678, -1.2228952339322792, -0.12496162272143038], [1.2484974319746476, 1.493678373254376, 0.49941631845248935], [-0.25643740904368156, -0.38584342417256856, -0.3468143823296266], [0.969375365343019, 3.1495040007770854, 0.40585121237508953], [-1.3154863810529858, -1.6297117324327466, -0.6295087881799717], [0.3666903434961571, -0.963473503633049, 0.5350920100674226], [0.605498054683936, 0.06350247088964169, -0.17500819582559282], [-0.08210395949440862, -0.150097222439043, -0.1932124687561252], [-0.7603167664909551, -0.2513429879291534, -0.024484009900904227], [-0.06735667712610123, -0.8241011043983397, 4.064617796996772], [-0.2962964408434849, -0.1985727121504632, -1.2282940714259696], [0.37851011165403037, 1.1158378041778763, -2.8084362364768873], [0.46538412837177995, 1.3324374298584767, 1.4012476735129995], [1.2116422353008518, 0.49471998029532727, -1.4690778872289088], [-1.9890661615609706, -1.6710030823242492, 0.12922171746343966], [-0.5515443710722915, 0.9323814033681808, -0.15504984276156825], [0.5825714251022961, -0.3019502595778412, 0.7713009073516122], [0.17652333945635224, -0.9574198673750636, -0.5567307241987605], [-0.2600296957744231, 0.3840962823041284, -0.45539302669670934], [0.5942537288838239, -0.5489165031837964, 0.20935694424930576], [-0.3214858121152515, 0.061165576491770346, 0.07081757046241802], [0.08543389307786642, -1.153243725640185, 2.8157864610164904], [0.015292586637248423, 0.43082376286397706, -2.568537049468095], [-0.05975840961088475, 0.7107645447717571, -0.32604555317919975], [-1.2870525035862157, -1.5111844832640375, 0.10898886928829012], [1.0006669407281363, 1.6334887504705011, 0.07883213388076245], [0.21331522446154724, 0.1688175288328277, -0.02552379564727942], [-1.2325654408486886, -0.04609696572323608, -3.2695706775042366], [-0.6008233986050618, -0.4558093225998373, 0.982731525568374], [1.6911110417284607, 0.16048857527930854, 1.8710289273615686], [0.27310919268082423, 1.6935394344967067, 1.6993112037369493], [-0.4675133084596531, -1.8584142942136606, -1.7407673374234405], [-0.042260321970189745, 0.22923810911462533, 0.37090620679845904], [-0.28042732774456086, -2.4137486925706795, -0.7603297757379278], [0.5449660285197385, 0.7766910720139876, -1.2050075193447503], [-0.8471838449436526, 1.6960415463311322, 2.0317495008785578], [-0.08722179725348778, 0.9592194798729604, -0.31348425794387985], [-0.4871399257258726, -0.3332526760021023, -0.35601018537309653], [0.17113881213433174, -0.1419668767226411, 0.7532787638786982], [1.8216111345277557, -0.7309332139951744, -2.0440475756834626], [-0.3618300888271383, 0.9277197565362792, 0.7281752536369519], [-1.6972123785586792, -0.20563716689823125, 1.1538508238322467], [-0.10761769465736246, 1.0733842948901413, 0.9520253662970306], [0.5408811249702956, -0.6619278316360603, 0.21161144674968302], [-0.0034637900619760523, -0.6562688092029147, -0.6653232450959475], [-0.9343978366489567, 0.645197940029106, -0.48851890590498387], [-0.5240645050501896, -0.8777295568356654, -0.4799111208246822], [1.660894897426424, 0.7997261119870671, 1.209842622802955], [1.8308693819566946, 1.0103848482167792, 0.5989327213783557], [-1.4529117296574405, -1.3508455143249154, -0.8501022526812058], [-0.24179766978368225, 0.5718171142714908, 0.32064281291141744], [-0.39606001946183345, 0.1826086315486381, 0.10303540423199478], [0.5304867366390698, -0.6239711853852384, 0.14638221514519187], [-0.19469682383571577, 0.5592154903705554, -0.10984531138066271], [-0.6009101269182134, -0.5359072562110482, -1.9150305370390606], [0.9671984846829125, 0.3429259184094721, 0.6047044906185984], [-0.43089834921328746, 0.11221342797126864, 1.1988324634483525], [2.5942606671488764, 2.532817993696586, -0.07269957485780894], [-1.622795149458902, -0.30552953706161007, 0.6049126385701623], [-0.941670005706723, -2.1204552195700703, -0.5982779226140608], [0.827370761804157, 0.9494798903060294, -0.875530994097271], [0.2434658888871543, -0.24992367908442653, 0.7115667816684098], [-1.4338271643484188, -0.8293525037596723, 0.24513584255688944], [0.0081468240959007, 0.7024429631248558, -0.9124425641746153], [0.8811726708677862, -0.10713895436876533, 1.057174773162097], [-0.2940055124515839, -0.5156822135840822, 0.02787239836742623], [-0.14203712665629398, 0.5435046564431331, -0.06641394036214274], [1.083310350330348, -1.7771151734652992, 0.10682976793237968], [-0.7319002346868154, 0.8169113272380675, -0.17403423686889977], [2.593844371245748, 0.5250185164948579, 1.5538981774912275], [0.5885903700350209, -1.3401042127410832, -0.5230974843585487], [-2.738064883185635, 0.6756699328549399, -0.8510822826198196], [1.488314227085946, -0.8845810935746462, 2.2307996523929208], [-1.1126418658382378, 0.336433870528505, -1.2636618775292143], [0.13707279801149322, 0.07568389611335737, -0.6463167352687624], [1.4309087566108658, 0.9778443851222783, -0.45694979991778156], [-1.6387097949222305, -1.1614178691547286, -0.29913679309920155], [0.17512657997304482, -0.02517770631364774, 0.7476977969273894], [-0.5859581657308681, -1.5666082117836027, -1.307949690640107], [0.42295403572859586, 0.9192290546787323, 0.5757892710138367], [0.12849059778357122, 0.6476740333695857, 0.7382530836251741], [-2.054324880791934, -2.3906009057905027, -5.551696145620307], [-0.06625522754907522, 3.572785869529395, 2.477177444394142], [2.030717433952053, -0.6389274829882413, 3.278109079934017], [-0.7976619781340577, 3.8054085510647635, -0.7401177423579346], [0.12232725020944889, -1.7940315309455293, 3.0081195046772575], [0.6084468173310923, -1.9912083508958167, -2.808184724368748], [-0.031798936017054254, 0.3500649595065506, 0.2993640212796589], [-0.7534305384267137, -0.8749455779834974, 0.2622217538893312], [0.9609974102925694, -0.04829509482006477, -0.6996503114413725], [-2.0934436864389876, -0.2847507341551708, -1.9627918190916769], [2.004299989766059, -1.5266524779146349, 0.4810515981426264], [0.24777671969235734, 1.443605781656268, 1.7647650616725032], [1.9329529429518502, -1.357501912359305, 0.07768818743029211], [-1.0364293606562212, -1.4783144525795602, 0.41811459585473354], [-1.0719142499822207, 2.685871784330969, -0.4582810795246594], [-0.6139410559692496, 1.6953433834102614, 1.2451540555026512], [0.5958885575867326, -1.4403447970817658, -0.8006150771968714], [-0.3716095734181189, -0.07192942743702224, -0.5228503086660665], [1.7754673355154176, -2.8340080796096534, -0.974852258318546], [-1.0483241488049706, 0.22250322195683356, -0.7834341983615287], [-0.636447053232104, 2.7521018606692302, 2.07496188290637], [2.5223889140400995, 1.769591492299393, -1.9653763228235963], [0.660319021427097, 0.5760537923689492, -0.18766012214815625], [-3.4655940108896073, -2.263491890035437, 1.64534884729399], [-0.35543214116594074, 0.07937678768735484, -0.4042064099161684], [0.4485935269456196, -0.13532131972739556, 0.2850933109921199], [0.24966002501244552, -0.21564518059436646, 0.034460367762739086], [-0.032985335976812316, 0.0024068884830003834, -1.418142348914942], [0.2373363653551611, 0.2663582607850994, 0.07239689304490965], [-0.14935916449412243, -0.18597499102361958, 1.2002071072118061], [0.47323737712766234, 0.49001930572250757, -0.29603278677150385], [-0.6576304437193957, -1.221056593693464, 0.054313172469658104], [-0.12661162887914063, 0.13914994111147538, 0.2714552837490221], [1.1079195091871301, -0.25274408382811836, -2.439242480221608], [-0.8057840846607102, 0.4601110469321594, 2.8587083031952445], [-0.20478679578777928, -0.05027857134184312, -0.027456406013394323], [1.3633170457561234, -0.28351182020179944, -1.8641687177912727], [0.091544770022532, 0.3046540147403441, 0.6857217443492167], [-1.6573867371594395, -0.0524840723452897, 0.9732477845252405], [2.0535790172988295, -0.5149059951813749, 1.69344403335224], [-0.2732015583343307, 0.2639814713631783, -0.6657698959086785], [-1.9499473559139169, 0.6295131245956292, -1.1014972775982501], [0.6784799302010536, 0.5666394339763371, -0.4242514912933446], [0.20255050623316384, 0.0796369726268098, -0.26933174100150387], [-0.6177050647600314, -0.682569170166154, 0.9890063190248961], [-3.0805376461588896, -1.333087892207114, -0.9561536340030493], [3.0807197756165086, 1.3775188070347069, 0.8469279964198552], [0.12086327628344895, -0.08170284104608222, 0.046014140184176246], [0.10091663154169983, 0.3231939262427734, -2.510194913210977], [0.31847243687479726, -0.5136137433154153, 1.8822428982520778], [-0.2607968077042495, -0.09930348491707906, 0.8510128999692982], [-1.7659185482374204, -0.1830930091775901, -0.771500382471861], [2.029728731182124, -0.6057972673643093, 1.713335171973572], [-0.3661452560479989, 0.8857736078804814, -0.7091557345627939], [0.2477103725327963, 0.5473467207157514, -0.8952833674175604], [-0.3334655940108896, -0.3602134730699915, 0.31354540140465176], [0.004334334178067103, -0.09641196295660288, 0.36505464751011685], [1.361699562715845, -0.47100845947966485, -3.8328190344363438], [-1.3182356685798933, -0.8273447433102116, 1.4497808375526655], [-0.08379776345026045, 1.367636115751076, 1.6787002201164587], [-0.605654165647609, 0.23827693391129082, -1.2449415711354297], [-0.3496612392088297, -0.06481987396641532, 0.13292891920910715], [0.9294586592149701, -0.26996268947968216, 1.1148100736670292], [-0.7623201905247583, -0.6200857569560444, -0.4159437861765476], [-0.22476509636382874, 0.1748702978076817, -0.1770558512991034], [0.8227611519601465, 0.35793078386783994, 0.8003592286730742], [-2.2623470763018356, -2.4083585279083035, 1.654472665837544], [0.6310352064914407, 1.94317821107243, -1.9452857090820153], [1.3832602213653464, 0.3486348096226798, 0.29473489756518934], [-1.1570207436779396, 1.3506894033612424, -2.859016188706933], [0.4909819899984909, -0.6844208196519419, -0.9354559220694069], [0.8068421700811604, -0.7368827762773779, 3.594702114262818]] | null | [] | null | null | null | -25.404445 | null | 6.384086 | 1.825818 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:44 | 1370731583423253466398021715370381346040432487483432109189151669057179593908495293845669531341558627080104724032397267035812451908036967451139202607896929 | PO_1370731583423253466398021 | null | null | null | [
"water_90k_train_886"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:27 | 4033366927329091333101849158686064204156969546372855741682246148158631166248091304878880212991421704529735604559530619940885816757073953721695867451911220 | CO_4033366927329091333101849 | 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
]
]
| [
[
179.47646999999998,
184.02497,
178.82684999999998
],
[
180.82564,
184.266,
179.01212999999998
],
[
181.33902999999998,
184.45499999999998,
180.30458
],
[
180.50635,
184.37708999999998,
181.430577
],
[
179.11337,
184.15472,
181.223973
],
[
178.61592,
183.94583,
179.91593999999998
],
[
179.08203999999998,
183.93115,
177.83155
],
[
181.45734399999998,
184.39715999999999,
178.13908999999998
],
[
182.394531,
184.75043,
180.34973
],
[
180.94704,
184.61731999999998,
182.398719
],
[
178.43822999999998,
184.23497999999998,
182.0625039
],
[
177.52691,
183.83962,
179.80583
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11869905219769264093530015082856597071174383213046848460780987100368601563542561403454885643800700894608458670934152613551332393795360370469612617019307094 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.3456696379786752, -0.234963235868055, 0.10095134021262313], [0.18730130977098525, 0.2546600683766021, 0.3568740340634123], [0.18367453986293455, 0.05851301184882214, -0.45101456515291066], [-0.5431618714582325, 0.2432958146650639, -0.8063818161949513], [1.1218633404624005, 0.09171581560172971, -0.48559314360647543], [-0.24550010147212636, 0.41424918432021485, 1.2184210937134115], [-0.2217006728382534, -0.10984716736656416, -0.5732107341898621], [0.2473809263624584, -0.061219601292598784, -0.08408011614655697], [-0.11996315781257318, -0.19890285214730632, 0.42828418439827026], [-0.27954540487378426, -0.1518822298890051, 0.1743815664174095], [-0.28701812448288244, -0.20372605648094666, 0.3099558205972805], [0.30234010334545797, -0.10189175265778914, -0.18858953744321466]] | null | [] | null | null | null | -6,354.291725 | null | 1.310123 | 0.626481 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 4200879489965220785293143245443566288085805503237202340511447167139870648825633632909825987924728229679081163700564225104973743864992709234159663330810068 | PO_4200879489965220785293143 | null | null | null | [
"benzene_10k_train_8569"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 5129784898965351239554668815047708073886115258070852653939805328356171016097327765390209128120088841250126393029248905941565715883547113999612931288705736 | CO_5129784898965351239554668 | 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
]
]
| [
[
4.47004504,
3.7344785,
4.24952334
],
[
3.0789914599999997,
4.1525589599999995,
4.0770259499999995
],
[
2.3844927799999995,
3.42278906,
3.02102953
],
[
2.70311268,
2.34891808,
2.65653976
],
[
5.4049733699999996,
4.48032202,
4.12965959
],
[
4.53597516,
2.6724300999999997,
4.305189159999999
],
[
2.5601696699999996,
3.85691498,
5.03034504
],
[
3.1278140499999996,
5.173379049999999,
3.8622569099999997
],
[
1.5168983199999997,
3.9399826399999998,
2.67747855
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8726064927915712329748048607607249275440876572510945830416486679321942182601209998980449628147319168426469247969920326520679684210939687383361064820044403 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.19359512024767986, -0.17976608248969334, -0.8210000439070074], [0.00760546228738315, -0.4704443979644488, 1.9216142558150897], [-0.3519371859245198, 1.3790988984014962, 0.9980205778213187], [0.6762967642062326, -3.4200806986649783, -1.5812109571572792], [1.2424282196074052, 0.7813394388632016, 0.26746389654621955], [0.8027024644497078, -1.7117865663810452, 0.5090771277616638], [-0.04025528007254274, 0.6979845769407858, -0.41538406448751286], [-0.6345458199706477, 2.2037634797037753, 0.07733995294895406], [-1.5086995043353388, 0.7198913515908963, -0.9559207453414463]] | null | [] | null | null | null | -7,263.630249 | null | 3.828127 | 1.876739 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:26:29 | 4746011092932210009636285949573184373092233925519425294783625822257933433847983149239782634785871369267741319146347371035682507323253399177878971575663279 | PO_4746011092932210009636285 | null | null | null | [
"malonaldehyde_10k_test_3105"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 12832634649613539486102691017361366739526163926630972647693550161854420376765773781129999074040159041087736992727734944650566468617846565733773753371121930 | CO_1283263464961353948610269 | 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
]
]
| [
[
6.62033992,
4.78316149,
5.08714536
],
[
5.139149300000001,
4.702150120000001,
5.03432581
],
[
4.38671285,
5.85834258,
4.87124308
],
[
4.88275725,
7.10250783,
4.7631486800000005
],
[
2.9388664500000004,
5.7997368,
4.72127448
],
[
2.25641907,
4.59746013,
4.79356934
],
[
3.10527469,
3.41094383,
5.00003839
],
[
4.46660168,
3.4367559100000005,
5.03365289
],
[
7.24723109,
5.83086882,
5.20452325
],
[
7.34620941,
3.65552628,
5.045472660000001
],
[
5.7646444400000005,
7.18526763,
5.16845086
],
[
2.43915898,
6.77704604,
4.6497131000000005
],
[
1.1066122000000003,
4.62216215,
4.677612180000001
],
[
2.70985069,
2.4121175800000003,
4.9950557
],
[
5.14222154,
2.6286805500000003,
4.9273402200000005
],
[
8.33746376,
3.9155515800000003,
4.87031694
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12780293533970335750600340190548459694557141130854441976740941303733536245124257799279517950395914111728825018126095243366284203233789267513110656174748198 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.2699708498758275, 0.7083377558257132, 0.3295295209713041], [0.705869029814657, -1.1041503796827334, -0.16436689951063516], [-1.602261204686476, 0.5744691621091154, -0.2219395570887819], [-0.44276063206217037, 0.7325855416607275, 0.15935400725246118], [0.9123935541285347, 0.15143298904549818, 0.3976770033466303], [0.5071410368985901, -0.6652575954553848, 0.2603599463934487], [-1.817366950746193, 0.171141673063724, -0.7315344578690983], [0.541820563725467, 2.6919830516514094, -0.08948800898777606], [-0.18054914225048638, 1.393288368466857, -0.05668247687525767], [1.5197296930180682, -1.2096233774327612, -0.8282341108928629], [0.6505873959175871, -0.5548909926114096, -0.15323718499970504], [0.07509511793829102, -0.33075296644486185, -0.17037374170320999], [1.8878123955991737, -0.5160979946839239, 0.31017415519584307], [-0.8244878517975818, -0.40202368423298346, -0.017317269419657347], [0.16613130857134042, -1.3987416927395133, 0.3262092665906348], [-2.369125163944624, -0.24169985853947398, 0.649869807596662]] | null | [] | null | null | null | -13,487.906553 | null | 2.747426 | 1.431913 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 5717851464414771648448239248448892015398572969429938992840275644749966876331321992212190330898331304706189359202929248986077615118599320009515577149919645 | PO_5717851464414771648448239 | null | null | null | [
"salicylic_acid_10k_test_3094"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:44 | 10294563433032092941257652469844467989141930059648545156306498164769092999749294770583901590490033430800425139897946426820971251469020292617970737079166809 | CO_1029456343303209294125765 | 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
]
]
| [
[
6.702650160000001,
3.8589379800000008,
4.33049041
],
[
5.18862933,
4.08514755,
4.254741580000001
],
[
4.429803430000001,
3.766935910000001,
3.1664039400000004
],
[
3.0280087800000004,
3.8304819800000005,
3.1046159300000005
],
[
2.3415405500000004,
4.43102655,
4.0842803000000005
],
[
3.0217339600000006,
4.90413803,
5.257293430000001
],
[
4.407453970000001,
4.624553710000001,
5.257738080000001
],
[
6.87482413,
3.0668300000000004,
3.5556550600000008
],
[
7.411557930000001,
4.71053803,
4.1141890100000005
],
[
6.89223443,
3.470533240000001,
5.3584529100000005
],
[
5.078210650000001,
3.4501764600000007,
2.272256380000001
],
[
2.6132618500000007,
3.4102895200000005,
2.1603684700000008
],
[
1.3437188500000006,
4.78201294,
3.9972909100000007
],
[
2.503929040000001,
5.216282380000001,
6.067976960000001
],
[
4.986865870000001,
5.0542574700000005,
6.178312310000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13181215842156625349397197058341396745125857165863392522447935535855938919112768733679370459555585688704542703035063802562999763259965889377149179042354520 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.5327142913492257, -0.431370045208788, -0.21558975250814544], [0.10017374611737608, 0.9295550746923791, 0.2644148308751977], [1.3758974858907747, -1.5200852282491863, -2.6887066133784847], [1.6300203737911951, -1.0605257654144067, -2.8602443275045117], [-0.323318816647713, 1.838785094283875, 2.8124904233007895], [2.582600085757764, -2.923346331843759, -4.400859773031538], [0.7206946524725085, 2.4212168117003405, 4.244983764195251], [0.4019533970693797, 0.3517008864148356, 0.7050226718914315], [-0.9307285543339731, -0.40581591362037955, 0.21318745864427904], [0.319773292848735, 0.06328390779043687, -0.6068900019931213], [-1.376110821728331, -0.0028845215592022276, 0.78627625630825], [-0.24164612331543997, 0.5727892395822256, 0.6482427505885209], [-1.3730788460267374, -0.3794775717915213, -0.278329757334411], [-1.451051072867045, 1.464707200026779, 2.574960793968135], [-0.9024645076792696, -0.9185328368036115, -1.19895872402164]] | null | [] | null | null | null | -7,381.518252 | null | 5.88076 | 2.288668 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:57 | 5787786643084358754300124554409638915141265226392802803550604677382853542232744322929114261217799636876953413096676487201346446111370383782499507687548765 | PO_5787786643084358754300124 | null | null | null | [
"toluene_10k_test_7166"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:44 | 3499245848163512866326305558131679467444889327291296180039746665420360427435859033663896817127093220171844303784921437467782356938844818810249829498581638 | CO_3499245848163512866326305 | 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
]
]
| [
[
7.259067769470215,
4.64185,
9.941377769470215
],
[
6.390997769470215,
5.18948,
10.025857769470214
],
[
7.0141377694702145,
3.80127,
9.429027769470215
],
[
7.268117769470215,
3.75757,
4.15545
],
[
7.079777769470215,
4.31799,
3.31186
],
[
7.172457769470215,
4.27147,
5.06366
],
[
9.930277769470216,
5.45036,
9.203457769470216
],
[
10.112917769470215,
6.346337769470215,
9.638537769470215
],
[
8.999577769470214,
5.14105,
9.379467769470214
],
[
12.312783769470215,
11.957071769470215,
10.932007769470214
],
[
12.150702769470215,
11.322097769470215,
11.702022769470215
],
[
12.289024769470215,
0.507096,
11.286117769470215
],
[
10.760767769470215,
11.571284769470214,
5.65073
],
[
10.160637769470215,
12.351133369470215,
5.90695
],
[
10.356747769470214,
11.221967769470215,
4.76927
],
[
10.292587769470215,
1.05151,
8.718997769470215
],
[
10.250327769470214,
0.0369946,
8.940857769470215
],
[
9.515527769470214,
1.30618,
8.116197769470215
],
[
8.775177769470215,
7.806207769470215,
2.37311
],
[
9.543747769470215,
7.160197769470215,
2.57081
],
[
8.421337769470215,
8.333717769470216,
3.21357
],
[
4.04617,
3.63893,
8.386517769470215
],
[
3.73271,
3.39183,
9.311257769470215
],
[
5.02629,
3.39327,
8.294537769470214
],
[
10.512717769470214,
7.928237769470215,
10.073797769470215
],
[
10.936177769470214,
7.9440377694702144,
11.033457769470214
],
[
11.207227769470215,
8.039917769470215,
9.308367769470214
],
[
4.58801,
6.34816,
3.73121
],
[
3.99141,
5.58264,
4.12192
],
[
4.01588,
6.909557769470215,
3.07316
],
[
10.214857769470214,
10.828347769470215,
9.579467769470215
],
[
10.903687769470215,
11.201507769470215,
10.212227769470214
],
[
10.212727769470215,
9.811297769470215,
9.648997769470215
],
[
4.74871,
2.15374,
1.09524
],
[
4.12788,
1.76333,
0.372796
],
[
5.50994,
2.70017,
0.659227
],
[
5.04801,
10.481627769470215,
6.074287769470215
],
[
4.21124,
9.933967769470215,
6.227837769470215
],
[
4.8909,
11.530385769470215,
6.06391
],
[
6.938067769470215,
3.45369,
0.217523
],
[
6.723587769470215,
4.19455,
0.892657
],
[
7.213707769470215,
3.79566,
11.788258769470215
],
[
12.430367069470215,
8.348257769470216,
8.251987769470215
],
[
0.364239,
9.286977769470216,
8.412937769470215
],
[
0.683268,
7.592857769470215,
8.139597769470214
],
[
0.526622,
0.990446,
3.18503
],
[
0.94721,
0.172203,
3.61809
],
[
12.236643769470215,
1.32048,
3.81139
],
[
4.77339,
6.233867769470215,
9.615437769470216
],
[
4.30781,
5.58237,
9.029317769470214
],
[
4.71772,
7.203637769470215,
9.370487769470214
],
[
12.307208769470215,
1.77628,
0.36346
],
[
0.202079,
1.34389,
1.21906
],
[
11.283137769470216,
2.00415,
0.438586
],
[
1.62792,
6.9067577694702145,
5.66232
],
[
0.855753,
7.513167769470215,
5.51918
],
[
1.81266,
6.31899,
4.87774
],
[
2.62963,
0.447557,
12.074705769470215
],
[
1.85958,
0.319553,
11.422687769470215
],
[
3.30789,
12.119096769470215,
12.091456769470215
],
[
3.08533,
7.694797769470215,
1.92382
],
[
2.51567,
8.538347769470215,
1.90679
],
[
3.53468,
7.475957769470215,
0.993901
],
[
9.410147769470214,
9.304207769470215,
6.622147769470215
],
[
8.768377769470215,
9.923677769470215,
7.151817769470215
],
[
10.362777769470215,
9.635807769470215,
6.5850377694702145
],
[
2.5722,
1.55354,
7.191537769470215
],
[
2.88689,
2.3587,
7.771607769470215
],
[
1.60265,
1.37771,
7.390657769470215
],
[
3.30857,
2.71267,
10.857227769470216
],
[
3.06392,
1.87631,
11.349117769470215
],
[
2.46574,
3.33803,
10.853977769470214
],
[
7.196407769470214,
0.0166346,
0.0104429
],
[
7.483617769470215,
11.982617769470215,
0.876012
],
[
6.878377769470215,
0.957465,
0.235691
],
[
5.85708,
7.583067769470214,
5.91285
],
[
5.32342,
8.280697769470216,
6.39638
],
[
5.46755,
7.318117769470215,
5.04506
],
[
6.571027769470215,
5.42656,
2.02819
],
[
5.8354,
5.74184,
2.67578
],
[
6.779547769470215,
6.227747769470215,
1.44514
],
[
0.739614,
3.93604,
11.855133769470214
],
[
0.458502,
3.0513,
12.333128769470214
],
[
0.929858,
4.63738,
0.153867
],
[
2.44911,
3.28523,
2.4154
],
[
1.81969,
2.46931,
2.34941
],
[
3.34787,
3.12722,
1.9092
],
[
1.18205,
5.57404,
1.62584
],
[
1.60693,
6.46228,
1.68967
],
[
1.75077,
4.82941,
2.10118
],
[
10.927997769470215,
5.83549,
1.82328
],
[
10.492217769470216,
4.98903,
1.41122
],
[
11.944375769470215,
5.70226,
1.94112
],
[
1.4184,
10.612617769470216,
9.245597769470216
],
[
2.24403,
10.413057769470214,
9.776127769470214
],
[
0.721512,
11.120397769470214,
9.808167769470215
],
[
2.25743,
11.477872769470215,
4.22926
],
[
3.14454,
11.923040769470214,
4.40997
],
[
1.86192,
11.256777769470215,
5.13888
],
[
6.00121,
1.27879,
3.63885
],
[
6.272967769470215,
2.21628,
3.97384
],
[
5.44212,
1.30535,
2.78927
],
[
8.922247769470214,
1.68157,
4.07162
],
[
8.327607769470216,
2.53264,
4.07109
],
[
9.907387769470215,
1.88898,
3.92484
],
[
12.265716769470215,
3.96318,
9.309777769470214
],
[
0.107327,
3.92259,
10.289377769470214
],
[
11.397777769470215,
4.4921,
9.117387769470215
],
[
6.941137769470215,
8.071227769470216,
0.535328
],
[
7.2844777694702145,
8.351827769470216,
12.089321769470216
],
[
7.588717769470215,
8.180057769470215,
1.32711
],
[
7.438097769470215,
11.522776769470214,
2.79358
],
[
7.025367769470215,
12.300465769470215,
3.33764
],
[
7.290097769470215,
10.690617769470215,
3.31111
],
[
4.20139,
0.479472,
5.40194
],
[
4.91615,
0.989418,
4.88332
],
[
3.55979,
1.10935,
5.9116
],
[
2.79719,
9.083627769470215,
6.901257769470215
],
[
2.43606,
8.213927769470214,
6.50506
],
[
2.04376,
9.790877769470214,
6.803657769470215
],
[
10.921027769470214,
5.24286,
4.49605
],
[
10.979407769470214,
5.7999,
3.63212
],
[
10.259987769470214,
5.62146,
5.1898
],
[
1.7547,
10.144637769470215,
1.91218
],
[
0.807125,
10.243237769470214,
1.5424
],
[
1.85849,
10.733577769470214,
2.73737
],
[
1.50346,
7.4936577694702144,
10.924947769470215
],
[
1.53767,
7.045127769470215,
10.025097769470214
],
[
2.04578,
8.348287769470215,
10.893147769470215
],
[
3.28194,
4.31514,
4.75122
],
[
3.39518,
3.60252,
5.46815
],
[
2.92403,
3.89034,
3.89138
],
[
6.35737,
10.694537769470214,
10.613987769470215
],
[
6.972157769470215,
9.930427769470215,
10.434657769470215
],
[
6.750317769470215,
11.281487769470214,
11.309137769470215
],
[
9.881607769470214,
3.49982,
0.946982
],
[
8.842487769470214,
3.61138,
1.11607
],
[
10.091527769470215,
2.964,
0.097989
],
[
8.517527769470215,
1.0443,
6.512317769470215
],
[
8.069117769470214,
0.0939485,
6.641377769470215
],
[
8.562597769470216,
1.35547,
5.51524
],
[
4.60512,
7.251587769470214,
12.105478769470215
],
[
5.56334,
7.506087769470215,
12.374080569470214
],
[
4.5504,
6.831487769470215,
11.213167769470214
],
[
1.2524,
5.87708,
8.333337769470216
],
[
1.26303,
5.69852,
7.3279277694702145
],
[
0.886314,
5.08149,
8.842037769470215
],
[
3.1862,
9.828807769470215,
11.804876769470216
],
[
2.46126,
9.927577769470215,
0.031749
],
[
4.07293,
9.479947769470215,
12.162640769470215
],
[
7.094827769470215,
5.02783,
6.501267769470215
],
[
6.506437769470215,
5.89742,
6.25478
],
[
8.052147769470215,
5.34396,
6.655057769470215
],
[
12.375909669470214,
2.03527,
7.473237769470215
],
[
12.367463469470215,
2.82183,
8.173167769470215
],
[
11.696729769470215,
1.34364,
7.738627769470215
],
[
11.761815769470214,
10.621287769470214,
0.714504
],
[
11.474090769470214,
9.649397769470214,
0.460294
],
[
11.139227769470216,
11.151257769470215,
1.34784
],
[
4.53096,
8.827367769470214,
8.934117769470214
],
[
4.60666,
9.648267769470214,
9.528167769470215
],
[
3.84619,
9.033597769470216,
8.254287769470215
],
[
9.520547769470214,
6.497147769470215,
6.646907769470215
],
[
10.004427769470215,
6.08724,
7.422237769470215
],
[
9.348217769470214,
7.496357769470215,
6.709287769470214
],
[
7.805127769470215,
8.078867769470214,
10.190737769470214
],
[
8.842367769470215,
8.007067769470215,
10.163637769470215
],
[
7.344737769470215,
7.1897677694702145,
10.049097769470215
],
[
11.772510769470214,
7.836207769470215,
12.391069869470215
],
[
11.456613769470215,
7.022057769470215,
0.514949
],
[
0.318833,
7.732247769470215,
12.087165769470214
],
[
7.716867769470215,
8.937367769470214,
4.45854
],
[
6.839677769470215,
8.697657769470215,
4.90546
],
[
8.482717769470215,
9.035717769470214,
5.13127
],
[
0.864772,
11.120817769470214,
6.5902677694702145
],
[
1.00577,
11.320787769470215,
7.588577769470215
],
[
12.341071769470215,
11.145447769470215,
6.356137769470215
],
[
9.684157769470215,
1.15783,
11.469362769470214
],
[
9.850457769470214,
1.2091,
10.490067769470215
],
[
8.944337769470215,
0.508968,
11.805235769470215
],
[
10.103117769470215,
11.712489769470215,
2.60408
],
[
9.154387769470215,
11.409867769470214,
2.68645
],
[
10.143817769470214,
0.200997,
3.0268
],
[
7.426447769470215,
11.000757769470216,
7.333587769470215
],
[
7.264937769470214,
10.924487769470215,
8.314687769470215
],
[
6.5509,
10.779137769470214,
6.814587769470215
],
[
11.381567769470214,
2.38577,
4.78901
],
[
11.231657769470214,
3.36526,
4.51327
],
[
11.879722769470215,
2.38403,
5.64136
],
[
6.714807769470215,
2.83286,
8.187587769470216
],
[
7.2667177694702145,
1.97948,
7.910027769470215
],
[
6.7717377694702146,
3.47993,
7.407427769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8565479140668350991526495272203421677810516692270237178414453269763833474343191930673289174215616662385903318929984701407682348478051386985831311994715476 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.24940807926274, 1.6784183530987158, 1.1274116975679647], [0.9784428104830247, -0.21771234993833616, -0.04490271685113779], [0.3477666592080317, -0.8556572011385692, -0.7276375380954114], [-0.3325666550450727, 0.5892711872932614, 0.9970373608227395], [0.08003592286730742, 0.09885336497182197, 0.9522031593389916], [0.09139819917330572, -0.6688227325316168, -2.0558469626877454], [1.9846993909937851, -0.26303092905103614, -0.9199488996778911], [0.1641628202659784, 0.7585301632400311, 0.37587617278361457], [-2.1153902860820137, -0.7641501579322583, 0.5280453346238506], [0.36764869135648287, 3.7774776978142732, 0.08514855692759747], [-0.20240089989297724, -0.5747095035150985, 1.2425001691202107], [-0.17617035522182498, -2.931573095489607, -0.9929524572732965], [-1.4710552927687666, -0.09557286652686062, -1.7659185482374204], [0.4409527625569588, 0.25917932466397114, 0.7170480110595945], [1.1724063464310432, -0.0319940313574889, 1.0265813606978507], [-0.5259985464334715, -2.3041804781505357, 0.7857758628166234], [0.10976075127533985, 1.5063580526371478, -0.3213830390641668], [-0.08430772593159218, 0.15881341791078432, -0.4251443592772409], [-0.18486139948275232, 1.0493041787435844, 1.7422547279939915], [-0.5128938983162565, 0.41259954242141983, -0.10773954793734052], [0.8738441284064713, -1.5798906529427785, -1.7971103860624134], [-0.04036149228204741, 0.39569619418816226, -0.8873086990232657], [-0.3963627012747328, -0.3967122163767339, 1.2733364208612816], [0.4752581468240959, -0.20195815185433805, -0.2257546664168891], [0.799374862318803, 0.40547264328818255, 0.8011354470757814], [-0.3623730080674677, -0.10886181230952294, -2.0433320670999615], [-0.4257596966590519, -0.1534271560225008, 1.148889964319972], [-1.9375235250549425, -0.5842626272087533, -0.4354021505152529], [1.4781453323689144, 1.2449762624606904, -0.30283749022138273], [0.8250464430116927, -0.38962824775850674, 0.6804660085722265], [-0.5857803726889073, -0.8133728120614799, -0.6029048781207015], [0.809652167427274, 0.7617781385675605, 0.6422751958758952], [-0.2655829096655236, 0.15598000392011974, -0.17258934317179317], [-0.1622014594640537, 0.11260717451297715, -1.1132316183676692], [0.6760038368605739, 0.34161285174835604, 0.9005824673511266], [-0.6071632382964478, -0.5576413714868529, 0.4895943369880644], [1.1214404532074733, 3.349100540664304, 0.1251411503296543], [-0.9425633073321851, 0.051955029635064605, 0.18490389635619664], [-0.2500156110963673, -3.4933557439294516, -0.3143328944880688], [-1.0498115393755214, -1.574283667497524, 3.613856062222361], [0.12541434451608202, 0.13870025480778403, -0.1947939595464456], [1.0275093536485733, 1.5495617618336446, -3.4798521455717393], [-0.02382582873239632, -0.26979747204312826, -0.2453335831108752], [0.5303523077536847, -0.7021437504444826, 0.010038195149111988], [-0.5400051690074639, 0.9608239536662659, 0.26493027910905736], [-0.12302281128092514, -0.3437754222367926, -0.2899674421912429], [0.6178481664767317, -0.15026590900812298, -0.22157262715671633], [-0.058713767078973064, 0.6936877399121962, 0.010909164233937483], [2.1366083678945658, -1.0931236589634579, 3.019298784242506], [-1.3765561227587235, -1.0165078671252858, -1.9006336370558858], [-0.5338561316050116, 1.905568478074215, -1.3320124611240336], [-3.337843205617219, 0.1500816113426757, 0.3938935461993051], [0.09019571111145802, -0.2195215025506797, 0.3668473217429616], [3.1458787572873463, -0.9551779404800933, -0.1505412714023795], [1.2265811872412242, -4.319022294380179E-5, 1.7077758871005508], [-1.7222551789812197, 1.0618884569818894, -0.48302900368248414], [0.3298000218555349, -1.049971986754852, -1.2218198028491984], [0.898145401751565, -0.19161970328509503, 0.07716218021102733], [0.12467541928802993, -0.4617588848820408, 0.14531935966751833], [-0.9215924012121149, 0.39249722035756346, -0.19242627659740544], [1.0709949298628132, -1.387744075155287, -2.3528697531538754], [0.08545861064711463, 0.56378173605799, -0.10628381320109], [-1.113699951258688, 0.8532288083703229, 2.4329329954398253], [-1.4387750146137206, -0.42755193725033086, 0.4951015848731945], [0.9652817889622609, -0.5493718268278425, -0.8523094882509153], [0.4201887034637553, 0.644543141264811, 0.2022495589865276], [1.8103754815589586, 2.1456888222815445, 1.2165900855661538], [-0.16012128087311128, -1.5362793206744687, -1.324432406554579], [-1.4142222291604871, -0.14261473722188397, -0.12820959804895987], [-2.5561652555970116, 3.55957281102074, -0.9459760664547026], [-0.17149613278451656, -1.7502554148822318, 0.7771984326459247], [2.446280482833865, -1.4723345353877537, 0.13707800171028234], [0.6632547748272806, -0.06785753313455203, 1.286510451629018], [-0.43213336039256706, 0.2764204796769544, -0.6280777710129694], [-0.014194389371965594, -0.14172533837051376, -0.2735380641893591], [2.1535030432965083, -0.3964255793017677, 2.1155724155396323], [-0.76359076031243, 0.8468802958476218, 0.5377155415402601], [-1.6173789663025813, -0.9067531868318667, -2.618353792542406], [-0.9836074815312057, 0.34313710185199636, 0.6431684975013573], [0.3712839086022344, -0.5197844627961554, -0.10222362722089529], [0.5489295124307692, 0.32722332367179924, -0.43993370487742683], [0.3220161557501739, 0.3250525139936133, 2.058084553167058], [0.2781546122984217, 1.0686532654077183, -1.2050942476579019], [-0.20788473113355638, -0.7540636551127208, -1.3925184687942858], [1.0907993401709934, -1.0139580547186273, -1.0835661988541456], [0.8300333210179128, 0.8552582508980716, 0.22843977499206436], [-1.81765632344804, -0.04431816802049564, 0.9587684926445718], [-0.24964788304860427, -4.355018880753773, 1.0988303819688368], [1.6610596812214122, 2.545770867265786, 0.20106571751200752], [-1.3481439273702414, 1.6971820236490764, -1.3036306206451547], [0.43624775156848156, -0.6679641222314154, -0.3588475021378529], [0.52591181812032, 0.8472792460881193, 0.5966387574954944], [-0.7509978092428098, -0.04706398641487703, -0.3658352023284817], [-1.6247942370770478, 0.4102821618940076, -0.6069334082665959], [1.1217786936287646, -0.21650075540360753, 0.8126486306466637], [0.5104524963010374, -0.1222843196944388, -0.0935412557912831], [-0.8636492151954943, -0.4683589095128817, -0.18347027733979981], [1.0590481047261726, 0.6315772584486387, -0.04266204751670821], [-0.6568802438106339, -0.12880542156031174, 0.25563647307172604], [0.20698622580930523, 0.8900840050441187, 0.7078634826968342], [-0.07766607171043845, -0.8452021029881372, -0.728131889480376], [-0.017872840681823307, 0.3656747549491512, -0.29522534617606194], [-0.963026852820318, 0.42962604485935274, -0.6979417636722849], [0.7985986439160956, -0.8648590751639598, -0.14977242490629006], [0.16441389873255244, 0.5502954833629077, 0.40674451400055156], [-0.6385372055790589, -0.09864825251121831, -0.9877877862251154], [-0.3697453483269241, 0.28568349716311686, 0.5289646547432582], [0.6708565114750231, -0.4839786787114948, 0.9188301044382348], [-1.6188186563008988, -0.9649435485409695, 2.0700096962254104], [1.3982121825526916, 0.7687641041919263, -1.7943177343789296], [0.37747717744439413, -0.056385545512416896, -0.6773871534553427], [-0.3147600314303407, 2.586338035742472, 0.005198711911093072], [0.4598118342517862, -0.45204097739339794, -1.0925425792653418], [-0.2889995542164704, -2.359374376640249, 0.9740977219941268], [-0.49174086273856793, 0.6155065020216369, 0.5359592931989392], [0.1396560008187153, -0.11505855028420868, -0.2612239446465214], [0.4955699177642135, -0.8059662141183286, -0.038442888538506505], [-1.8999658290446182, 1.0911505898392577, -0.6769318298112965], [0.5173560700279092, -0.37186151916782445, 0.06857130715179016], [1.4216201542723232, -0.6599330804335722, 0.36980692542926175], [-0.30961183876165843, 0.4963548089982359, 0.07349487348940961], [-0.37201155914957684, -0.7131625826304004, 0.8499114503922721], [0.6406837313295624, -0.09848867241501925, -0.6914371401859108], [-0.48764294994215224, -0.4103827667372635, -0.5577541182939499], [0.06763507501131805, 0.12722176256216253, -0.09714438356116861], [0.4611084225334034, 0.08847328681226616, 0.39128649310596636], [0.07307033839653226, 0.5587861852204546, 0.5573855229630554], [-0.07618995582059727, -0.8526433922565494, -0.8303021787886831], [0.40426711973537455, 0.2230613186519645, 0.29906957865650907], [-0.20858896503634786, -0.5086658930501133, -0.021853626891327686], [-0.03367339504920097, 0.36861397748186076, 0.09826751521648253], [-0.0565121688496183, 0.013675320417752938, -0.017856622487263947], [-1.837456397340563, -0.652504800412133, -1.833432203610326], [0.9005607852728386, -1.6378381753750564, -0.49317621632122777], [0.7573853495064291, 2.027851063202391, 1.966885395472435], [-3.2419216912714894, 0.13018787087194914, 0.02210531245609379], [3.675680340252518, -0.6813202824567703, -0.8581896678825975], [-0.8211826966607866, 0.4543956510954653, 0.4753145202276445], [-1.504736233181212, -2.6632226853514145, -0.06810167333607395], [1.3674626591247725, 3.011983251028164, -0.5672595414153714], [-0.0376698790833858, -0.7915909962134419, 1.5429053637992551], [-0.12180514576427591, 1.380072955857023, 3.3087588658018117], [-0.30719645524038486, -0.027433813287818316, -0.08279171501770125], [0.0458493563891881, -1.3501256693257566, -2.80330192033831], [0.7468348502115304, 1.333369759224857, -0.7799086924319139], [0.20671389890600908, 0.15383824822683964, 0.3412264771132654], [-0.5090474976279806, -0.7717735766582887, 0.26263804979245914], [1.2899232107515355, 0.21154726779795077, -2.6785258962070237], [-1.23055334398357, 0.13042420552528736, 2.2506994638455677], [-0.2685624608638487, -0.12961286215575363, 0.30643975070813667], [-2.7511955497967957, 4.580165581695469, -1.4429379736450003], [2.599100107022738, -4.212663027546647, 1.3721936886071953], [0.10500587150680037, -0.041989382719903975, 0.09151788424545501], [1.3071257716651663, 2.850846381608047, 0.9426977362175701], [-0.02016437617191633, -1.9393925202033604, -1.7130576413714866], [-1.1547311162107359, -0.6783498377313261, 0.5815350217601338], [-0.2372864965750989, -1.418649709546879, -0.49988898775916585], [0.11397184452041845, 2.0242258197126515, 1.040223724356606], [0.08123364087193176, -1.11577709435867, -0.35632717735766584], [1.6288184308072844, 0.17253123520198158, 2.36570554350032], [0.6766716448718416, -0.2537674779233079, 0.3806722485009011], [-2.122111730351267, 0.04412563116529896, -2.593172226818823], [-0.9240424760586492, -0.5250098436635426, -2.2378550006678077], [0.6702624225299343, -0.14785876467659878, 1.6353750912815497], [0.20773772664276435, 0.5547446458275875, 0.47313763956753796], [1.6021798294227536, 0.571981898066479, 0.4495301927276575], [-1.6217283912071367, 8.136199877539622E-4, -0.09710795766964492], [-0.04144459882084185, -0.32671596303986206, -0.24101494675748855], [0.49511893053582484, -1.2463899339650624, 1.068271660829851], [0.5564488571810177, 1.514597242386555, -0.9141511119437029], [-1.4589870479937141, -0.15400953664531417, 0.08724824938899903], [1.0209613660056234, 0.818216588351, -0.6245609379146697], [-0.3034983599675983, -0.3223123329395868, 0.6276094381219505], [-0.5129546081354627, -0.05378066062690694, 0.26884823065568336], [2.5776478587646765, -0.33662467281743863, 1.3474674465276586], [0.0560924038139643, -0.20067544010282506, -0.6967232308725042], [-2.430136007340684, 0.3876989764324482, -0.8115471810696376], [-1.0411343716446984, -0.47835434760361, 3.889825554670927], [-0.07898390842877784, -0.3250473102948242, -2.392977261570858], [1.130577280998, 1.1601819906923174, -1.3709578101447841], [1.7711005649482319, 1.5895218321182696, 0.6266857815868853], [-2.0070796322025695, -0.8099166887823864, -0.23641097425383295], [0.2722423431908734, -0.6636710707304085, -0.5215060198122158], [-1.249698619111798, 0.05566179773916633, -2.427876734783084], [-0.2868625685804136, -0.10288059419301906, 1.8222919517859963], [1.3887804784974493, 0.19379788486989885, 0.7234572334015017], [-1.291423610569059, 1.302533507483786, -2.724886516002241], [-0.006073020035974905, -0.5535651407687251, 0.14379120678978619], [1.4450931722268188, -0.3950097395895669, 2.8120831620449147], [1.8202191451016716, -3.6592236428319915, -1.433419541276606], [-1.828059384610581, 2.5340712178216274, 1.1294801678366315], [-0.05788074163115142, 0.9091685703531404, -0.20886866384626193]] | null | [] | null | null | null | -27.790033 | null | 5.534353 | 1.739681 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:22 | 7070001860289219448495013303435276323687920109270675401252533879028461074545897667362154523594881852116043462010978436851717561400159515061375743917975003 | PO_7070001860289219448495013 | null | null | null | [
"water_90k_train_82563"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:35 | 6097495025346267761502870625610573118849295764688706976109447407639872629194561904664599718570090266459663276863412974718602020449511124620534583490649865 | CO_6097495025346267761502870 | 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
]
]
| [
[
6.04281,
6.181757769470215,
10.149507769470215
],
[
5.03651,
6.361817769470215,
10.296517769470215
],
[
6.325247769470215,
6.383227769470214,
9.183047769470214
],
[
7.063607769470215,
3.70469,
4.16799
],
[
6.823037769470215,
4.2984,
4.99202
],
[
6.820207769470215,
4.14696,
3.27636
],
[
9.330977769470215,
5.7932,
8.876057769470215
],
[
9.788277769470215,
6.570757769470215,
9.342677769470214
],
[
9.499037769470215,
4.85955,
9.334597769470214
],
[
0.312178,
11.232657769470215,
12.302113769470214
],
[
12.091372769470215,
10.467617769470214,
12.358485769470215
],
[
12.203311769470215,
12.099182769470215,
12.225427769470215
],
[
11.077927769470215,
11.242087769470215,
6.910147769470215
],
[
11.059677769470214,
11.914324769470214,
7.666427769470215
],
[
10.339527769470216,
11.454185769470214,
6.22708
],
[
9.546937769470215,
3.06889,
9.717947769470214
],
[
9.304957769470215,
2.65985,
8.843747769470214
],
[
10.546367769470216,
3.30086,
9.897377769470214
],
[
9.494317769470214,
8.122587769470215,
2.0347
],
[
10.131577769470216,
7.3447977694702145,
2.00469
],
[
8.583937769470214,
7.7358677694702145,
1.99006
],
[
6.477897769470215,
3.32019,
8.570757769470216
],
[
5.7244,
3.48284,
9.254167769470214
],
[
7.407217769470215,
3.47724,
8.969947769470215
],
[
10.572237769470215,
8.085247769470215,
9.840367769470214
],
[
11.194197769470215,
8.151397769470215,
10.642997769470215
],
[
11.053167769470214,
8.687167769470214,
9.158077769470214
],
[
4.30512,
5.1351,
3.26767
],
[
4.38998,
4.23151,
3.87483
],
[
3.7047,
4.96172,
2.47988
],
[
10.609007769470216,
0.172614,
9.534127769470215
],
[
10.368027769470215,
1.17476,
9.352377769470214
],
[
9.731467769470214,
12.161365769470216,
9.776217769470215
],
[
5.78752,
1.76665,
0.0466232
],
[
4.99963,
1.31502,
12.042760769470215
],
[
6.06821,
2.67114,
12.097646769470215
],
[
4.84072,
9.710987769470215,
6.480687769470215
],
[
3.96687,
9.152057769470215,
6.331137769470215
],
[
4.88593,
10.321657769470214,
5.68417
],
[
6.873427769470215,
4.03769,
11.809428769470214
],
[
6.977557769470215,
4.45817,
0.273624
],
[
6.719167769470215,
4.74108,
11.100667769470215
],
[
12.220253769470215,
8.858657769470215,
7.664037769470215
],
[
11.432687769470215,
9.439317769470215,
7.289917769470215
],
[
0.284832,
9.427247769470215,
8.369957769470215
],
[
0.8969,
1.28756,
2.45373
],
[
1.14818,
0.31977,
2.66347
],
[
1.06596,
1.84622,
3.26315
],
[
3.43332,
7.0718977694702145,
10.094817769470215
],
[
2.89894,
6.824537769470215,
9.301707769470216
],
[
3.80695,
8.019357769470215,
10.008497769470214
],
[
11.708817769470215,
1.59119,
0.459084
],
[
12.157940769470216,
1.26118,
1.36976
],
[
10.705307769470215,
1.79977,
0.603319
],
[
2.28864,
5.65834,
5.89404
],
[
1.37753,
5.34178,
5.48121
],
[
3.04098,
5.08802,
5.49679
],
[
3.43227,
1.33442,
11.163787769470215
],
[
2.91522,
1.49189,
10.338467769470215
],
[
3.05477,
0.45995,
11.599026769470214
],
[
1.92587,
7.183727769470215,
1.95698
],
[
1.34875,
7.973707769470215,
2.35072
],
[
2.81316,
7.581977769470215,
1.60304
],
[
8.777617769470215,
7.875397769470215,
5.72111
],
[
9.604417769470215,
8.313167769470216,
5.32416
],
[
8.952477769470214,
6.8617577694702145,
5.71842
],
[
5.02547,
0.929688,
7.108277769470215
],
[
5.73646,
1.592,
7.298317769470215
],
[
4.22235,
0.987097,
7.682747769470215
],
[
0.808125,
0.129818,
9.092907769470216
],
[
1.01336,
11.593093769470215,
9.167407769470215
],
[
12.312965769470216,
0.25157,
9.361317769470215
],
[
7.504147769470215,
12.111281769470216,
12.285434769470214
],
[
7.592117769470215,
11.690185769470215,
0.759123
],
[
6.684597769470215,
0.306528,
12.292061769470214
],
[
4.62925,
7.777677769470215,
3.63484
],
[
3.84666,
8.030807769470215,
4.25043
],
[
4.61371,
6.777927769470215,
3.34747
],
[
6.528567769470214,
5.57298,
2.05957
],
[
5.61593,
5.47626,
2.49283
],
[
6.639077769470215,
6.503387769470215,
1.65917
],
[
12.122548769470216,
3.23229,
10.779967769470215
],
[
11.976459769470214,
2.37324,
11.437227769470216
],
[
0.00705307,
3.98397,
11.385447769470215
],
[
2.22382,
2.97033,
0.578626
],
[
1.75683,
2.33447,
1.21876
],
[
2.65806,
2.46829,
12.220197769470214
],
[
0.728015,
4.71794,
2.03278
],
[
1.26911,
5.60153,
2.02148
],
[
1.1656,
4.00801,
1.43945
],
[
10.659677769470214,
5.48357,
2.08761
],
[
10.183877769470215,
4.54789,
2.14119
],
[
11.652290769470214,
5.38893,
1.70622
],
[
1.02208,
9.957837769470215,
9.738057769470215
],
[
2.02903,
9.792397769470215,
9.822007769470215
],
[
0.660746,
10.094367769470214,
10.674417769470216
],
[
2.13138,
11.341807769470215,
3.09194
],
[
3.0993,
11.175287769470215,
3.29814
],
[
1.58927,
11.488678769470216,
3.9722
],
[
5.66856,
1.56212,
2.64384
],
[
6.0741277694702145,
2.22878,
3.34083
],
[
5.65526,
1.96721,
1.69341
],
[
10.586877769470215,
2.35706,
5.34463
],
[
10.193187769470214,
2.60983,
4.44584
],
[
11.513754769470214,
2.02301,
5.16775
],
[
1.62526,
3.87507,
8.852477769470216
],
[
0.894751,
3.56041,
9.455577769470215
],
[
1.52562,
4.8531,
8.594187769470215
],
[
6.903907769470215,
7.920257769470215,
0.84464
],
[
7.278397769470215,
8.116967769470214,
12.407064669470214
],
[
7.045627769470215,
8.708437769470216,
1.52668
],
[
7.237787769470215,
11.089027769470215,
2.33981
],
[
6.5949377694702145,
11.787903769470216,
2.66911
],
[
7.414037769470215,
10.392237769470215,
3.05817
],
[
4.90949,
12.076028769470215,
4.53235
],
[
4.99979,
0.335239,
3.77111
],
[
4.90684,
0.0670118,
5.45717
],
[
2.64168,
8.292007769470214,
5.94329
],
[
2.51737,
7.2805377694702145,
5.94617
],
[
1.77848,
8.800367769470215,
5.88311
],
[
12.241239769470214,
5.06698,
4.59942
],
[
0.31839,
5.05979,
3.70508
],
[
11.257417769470216,
5.2441,
4.4237
],
[
0.589869,
9.097947769470215,
3.18533
],
[
12.045579769470216,
9.013787769470214,
3.51145
],
[
0.9248,
10.044507769470215,
3.26478
],
[
0.861072,
6.2499677694702145,
11.920251769470214
],
[
1.36118,
6.428377769470215,
0.335538
],
[
1.48109,
6.248167769470215,
11.119877769470214
],
[
3.81143,
3.19266,
5.56211
],
[
4.42442,
3.7758,
6.06245
],
[
3.30569,
2.50003,
6.10012
],
[
8.107377769470215,
10.995847769470215,
9.890187769470215
],
[
7.848937769470215,
10.044187769470215,
10.219807769470215
],
[
7.681427769470215,
11.607840769470215,
10.554357769470215
],
[
9.478147769470215,
3.20448,
2.87769
],
[
8.647087769470215,
3.33922,
3.44222
],
[
9.162117769470214,
2.83091,
1.99853
],
[
9.123167769470214,
1.33557,
7.335917769470215
],
[
8.166957769470216,
1.03068,
7.068527769470215
],
[
9.688147769470214,
1.71877,
6.606447769470215
],
[
4.00333,
7.845047769470215,
0.29582
],
[
4.99999,
7.965577769470215,
0.594651
],
[
3.91251,
7.636127769470215,
11.735795769470215
],
[
1.33159,
6.714627769470215,
8.263907769470215
],
[
1.59602,
6.356607769470215,
7.3525377694702145
],
[
0.733557,
7.5108077694702144,
8.160047769470214
],
[
2.98177,
11.179607769470215,
12.089333769470215
],
[
3.52254,
10.772567769470214,
0.38766
],
[
1.99976,
11.181037769470215,
12.343563469470215
],
[
6.690147769470215,
7.835737769470215,
7.3389077694702145
],
[
6.02022,
8.535567769470216,
7.0201677694702145
],
[
7.616987769470215,
8.040247769470215,
6.928767769470215
],
[
2.03112,
1.53787,
7.366087769470215
],
[
2.13194,
2.42917,
7.929947769470215
],
[
1.53362,
0.837055,
7.928157769470215
],
[
10.595287769470215,
9.399007769470215,
4.13817
],
[
10.160777769470215,
9.053757769470215,
3.29723
],
[
10.164827769470214,
10.278867769470214,
4.39701
],
[
4.21435,
9.650447769470215,
9.276137769470214
],
[
4.68555,
10.260997769470215,
9.945627769470214
],
[
4.40803,
9.799447769470214,
8.276227769470214
],
[
9.016307769470215,
5.3148,
6.405597769470215
],
[
9.069597769470215,
5.58665,
7.377717769470215
],
[
9.208987769470214,
4.2995,
6.27166
],
[
8.050107769470216,
8.123187769470215,
10.706107769470215
],
[
8.984667769470216,
8.128397769470215,
10.348257769470216
],
[
7.374327769470215,
7.476617769470215,
10.300517769470215
],
[
11.691784769470214,
8.590367769470214,
12.317247769470216
],
[
11.095457769470215,
8.263167769470215,
0.580942
],
[
12.214684769470216,
7.8104977694702145,
11.954716769470215
],
[
6.993647769470215,
8.795697769470214,
3.80592
],
[
6.098467769470215,
8.304227769470215,
3.77494
],
[
7.5691077694702145,
8.455087769470214,
4.58451
],
[
1.18711,
11.782569769470214,
5.53827
],
[
1.46523,
0.217359,
6.01096
],
[
0.341253,
11.329197769470214,
5.87819
],
[
8.962047769470214,
2.21179,
0.293419
],
[
8.697877769470214,
2.80983,
11.939664769470214
],
[
8.437857769470215,
1.33865,
0.260332
],
[
9.070907769470214,
11.859227769470214,
4.64514
],
[
8.413767769470216,
11.854343769470216,
5.39657
],
[
8.759357769470215,
12.157075769470215,
3.68958
],
[
7.548407769470215,
11.563304769470214,
7.012967769470215
],
[
7.989497769470215,
11.531696769470216,
7.902677769470215
],
[
6.581397769470215,
11.273137769470214,
7.123767769470215
],
[
0.814835,
2.54137,
5.16028
],
[
0.428706,
3.4311,
4.97511
],
[
1.05527,
2.42256,
6.14338
],
[
5.86667,
4.91588,
6.370527769470215
],
[
6.201937769470215,
4.25682,
7.079517769470215
],
[
6.23201,
5.85061,
6.634177769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4884173733652709689156357885548431159492045862493432617905592952967519166513180569490035130267200784785049215451089130538718576393351223205723915087633053 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-0.5879052163611228, 0.1429490748690836, -0.737173316126436], [1.014461078934907, -0.14484192030361848, -0.3334061851163807], [-0.33552625873137293, -0.059607935987566626, 0.6922610591608516], [-0.4460914151111944, 0.7024472995405133, 0.8197083153372083], [0.25878644540539414, -1.036182184963739, -1.720195381543868], [0.18555739419579437, 0.41648974090783725, 0.6195003408422707], [0.008379082518520832, -3.4128501872464283, 1.5981729813551473], [0.41256181560519883, 0.3704378739074401, 0.241798103425248], [-0.43924855120352885, 3.05027380128462, -1.121982505164671], [-1.3932036224681836, 1.402275404023847, -0.37063171168733405], [0.1546409187650582, -0.8798934282487992, 0.28680879702625955], [1.0911939539958335, -0.589639782624156, 0.159623026714055], [-0.715109633260655, 0.02369716727983584, -1.242205292855495], [-0.13360062999446673, 0.2596077625309403, 0.5565008941689086], [0.6326353438690888, -0.17585206231255845, 0.5862183506703231], [1.2631761989755652, 1.7939317933854049, 2.5623012837524914], [0.2739790776617353, -1.0527559656070202, -2.146066090443754], [-1.455422514323181, -0.8822177470412635, -0.6192705108124188], [1.7848773574923724, 1.0449894451642894, 0.004761471120339003], [0.9169524364585013, -1.0235111784122821, 0.16898751632660494], [-2.421320074308819, -0.45668094214701144, -0.1282208727296696], [-0.45816399630190474, 0.2512237364985699, 0.742329314343302], [1.130130630185269, -0.1827439277171547, -0.7530879615897645], [-0.6724826673466167, -0.11396273804753752, -0.025061143460771915], [1.8680975103770427, 1.2705177506838528, -0.6094658750106242], [-0.8183466808207274, -0.3920952346261055, 0.6819273806488318], [-1.21966460426738, -1.0280817605153745, -0.17859701342380832], [0.7095286663093461, -5.9388946996858705, 4.331741001503869], [-0.6190276715355941, 5.571730385958339, -3.407802599421002], [-0.7867125285986613, -0.08274661629486238, -0.7753381103288217], [-1.2619750118384148, 3.2024516359561708, -0.35974817566993283], [1.0157663400478394, -2.6662495034804072, 0.41569921233345997], [0.15882469259149404, -0.7972933828031631, 0.06041234109204823], [0.9404211179973391, -0.4583938263317566, 0.6319978907674241], [-0.961218567491106, 0.4790134827835626, -0.788169564259609], [-0.18237966880191775, -0.025286073340930734, -0.26524033282857457], [-2.4529759086091727, -1.6257872762626342, 0.21466211516479244], [1.8138619597476553, 0.711232877662776, 0.7161243545245293], [0.6891995497065981, 1.0863328320436834, -0.8633283204368332], [0.038116876809369434, -0.8248643135540742, -0.6804399900782809], [0.11154475267686939, 0.6521145230029505, 1.0849234969549688], [-0.1942306591525256, 0.8943597108824953, -0.49344941050765556], [-1.49114157009469, 2.572890810788308, 0.3072324474903428], [2.066666319753414, -1.40323808829983, 0.5023650810996456], [-0.37617061540676444, -1.011893920865618, -0.884260198815985], [-0.0909329017732471, -1.2447464324308384, -0.8781285070761631], [0.27366902394221815, -0.0037947973419506587, -0.33782802816241786], [0.1817036216009006, 1.206932887896717, 1.6444555456685277], [2.044507235743166, 0.8309396318903476, 2.765956708695207], [-1.8543207178329024, -0.5863918072966264, -2.3926650396435116], [-0.23040113579398905, 0.07383137934443802, -0.5734866342996602], [-0.25290756669840925, -1.3771718937821003, 3.122457776320742], [-1.2616020800918626, 1.6314332894488068, -3.4736423983500804], [1.2444862474913836, -0.16792726269832597, -0.3712002157800431], [-2.12960505660757, -1.45917351386699, -1.5016747237269583], [2.0001673856443825, 1.0571053905115757, 1.0875340191808338], [-0.3047754343787564, 0.367355983299596, 0.4012914713111413], [-0.216182462494341, -2.767101522428809, 2.8767608015777615], [-1.197661631220805, 0.7290078454432076, -2.2985214557173905], [1.2766537788393324, 1.6720091307568086, -0.7588553944143498], [-0.3438456721704454, 2.301275079659956, 0.3339625472452486], [1.2756217119128277, -2.0534879525700203, -0.6365381179609133], [-0.9380577714639566, -0.7059771418857858, 0.13628400400337895], [0.7673504326875543, -0.5725109407767041, -0.6080175121809915], [0.05634434956366986, 0.6024235359827098, -0.07051922506517633], [-0.5807371212791385, 0.29458615850813424, 0.5408074059041166], [0.4221786846090201, -2.3433383115385085, -2.322892111713006], [1.3975920751136575, 1.7950158972998005, 0.846160450848463], [-1.8466062343780625, 0.419148830989067, 1.4511901726413803], [2.7973783765500517, 0.5145547455131108, -0.8295996794521546], [0.5260896111622808, -1.529020160863675, 0.21870625640705413], [-3.482931000688623, 0.6783411649000108, 0.9834296884892448], [-1.6515282396060451, 1.7515259846699034, -0.6004417940271946], [0.15421941916314116, -0.7150879511823671, 0.7798523190283653], [1.4331463470901784, -0.7595362116725902, -0.04137686400827041], [-0.7656722398280698, -1.2618709378626327, -0.034481182557895486], [0.6235765715603985, -0.4487626471562653, -0.5633047303356559], [-0.4457575111055605, 1.6224959367785288, 0.9063455637600539], [1.0118895844499605, -0.6558221583901838, -0.4918709552082954], [-0.6216772215023773, -0.09061721071337507, 0.41630587688395576], [0.17949118233240188, 0.3424953123346741, -0.27736755285657044], [-0.6691349544589628, -4.692999117105772, 4.287440179146003], [0.7331361131492266, 4.728601089654526, -3.821479307491765], [-0.02474549576505647, 0.19738930431750887, -0.48279917365263225], [0.7898000565468601, -0.3676005571426837, -1.5085956431164607], [-0.1373858872219707, -0.566691470964228, 0.14468450841524821], [-0.6757696704150644, 0.810493432064845, 1.5791100981244135], [1.2048991089533105, 1.074529108623743, 0.0620276559244978], [-0.6044182871851979, -0.9115275804708652, 0.01769509100401899], [0.0887607911703639, 0.1807929743128082, -0.018446331652538624], [2.25250774917478, -1.9504937442867722, -1.8980751518179122], [1.3286864303146677, 2.4693762326261504, 0.23414563071431171], [-3.9184762529205757, -0.010830588382222084, 1.8700749159169003], [1.192609706979721, -0.26675417553463665, 0.11342242065660271], [-0.4047996315781257, 0.04300622882745055, -0.4363865168695242], [-0.46104771271419726, 0.2653873373193666, 0.44001609677492093], [-2.303959320951999, 0.5375594305765872, 1.2583324226860453], [1.1576972245205224, -0.09705028334139908, 0.2967513308459653], [1.4057488729655705, -0.11077373797295118, -1.1387687701751739], [1.0295561418389525, 2.105563968201931, 1.7303209121043237], [-0.9445407128720428, -1.6470443858161046, -1.706323187855261], [0.030321085560950055, -0.8563380183968097, 0.744094235515938], [-1.4997797100845949, 0.2644641144258672, 0.158862419407715], [-0.51753386306987, 0.33877683590829694, -0.45337659341593334], [1.694120514194823, -0.44061018572000976, 0.19436595532104217], [1.8329421886410193, 0.011392674579757957, -1.488387946152125], [-1.6010350156891517, -0.4224067800726089, 1.3690454508397902], [-0.19902543394511485, 0.27632724674031633, 0.14283632806198646], [-1.64181466853306, 1.5669117608796332, 5.752472190566388], [1.8135584106516243, 0.8510085635536406, -3.7052937227781504], [-0.38819939879933324, -2.1190719029753016, -2.0231026880573375], [0.860856563512011, 0.09515049964181206, -0.6602322931139454], [-0.8143571784157512, 0.6418198722318491, 0.3878563883208184], [-0.22420396417773752, -0.6439317066570919, 0.26809976531318463], [0.06260786833948237, 0.8872653348666899, -1.1456246433298123], [-0.10263862219932594, -0.9819856620752697, 1.3816817660659864], [0.009661880998346958, 0.15815601729709478, -0.17340935937264207], [1.5829955265536075, 0.34624501095378596, -0.06331123495914229], [-0.27707007474246026, -0.41202106457269827, -0.08713767078973068], [-1.1975098566727898, 0.2980223342752028, -0.08091057790544186], [1.228684348835152, -0.1069624622515017, -0.832006390142113], [-0.891723170162685, -0.09094851286961438, 0.8169503549789858], [-0.12498937578163892, 0.057337822390822066, 0.005384527322020492], [-2.1250388109201355, -1.4734489942117521, 0.3774533271582774], [1.8033157968684141, 0.4295479893775162, -0.32066276042344233], [0.5434699651178725, 0.8394303337478947, -0.20814057965735377], [-0.833814675471325, -0.03936108118984307, -0.7974017931946027], [0.49110774605256086, 0.3211948386246277, 0.7605032323642312], [0.31624612107619426, 0.027715853762187496, -0.21576399838338423], [-1.927549769042502, -1.1662399633659606, -2.942466171621455], [2.129448945643897, 1.6796585679767846, 2.0580021612695636], [0.0017062624780360548, -0.25574228161377105, 0.5105088697045861], [-0.48439931103028033, -3.0609110288926704, -0.29872700181956], [1.1342719071382605, 1.392076154397212, -1.1763481482637859], [-0.2903321347480456, 1.604473793305615, 1.3257810318240872], [-0.04729511736942618, -0.12422052928554951, 0.6329258837181468], [-0.3640303861317958, 0.4088142851939158, 0.7996610657522033], [0.18856079568023615, -0.56509133358658, -1.4710292742748212], [-2.836609929004203, -0.6422318317193194, 2.4404653494370465], [2.1248826999564625, 0.4153891586139428, -0.04584545361509628], [0.9023734070177082, 0.6699068364460125, -2.197782183576086], [2.551039612289749, 0.3008102159014628, 0.04035234244500991], [-2.4322435053502693, -0.4055710799236097, -0.8561645617705065], [0.0011052265950637712, -0.006453757330710668, 1.055114975724745], [1.2007925233255798, -1.721058328259727, 0.8456574266321835], [0.24268056401156607, -0.21038163926919254, -0.5533049558292701], [-1.2831237110004459, 1.5021343837866623, -0.32808800495392126], [0.4821487113039949, 0.5664312860247731, -0.7041862022192041], [0.5461021694220252, -0.4814548847987817, 0.6711340420771084], [-1.0143353228808372, 0.002282316270405004, 0.007033839653225512], [0.6448987273487329, 0.10471793350713687, -0.07973931203632875], [-0.18525557966602663, 0.00945577116214205, 0.020433580855939066], [-0.8875602111314056, -0.5408507700606925, 0.28820772471739575], [0.9118181203199235, 3.3745076000020813, 1.5897646713950944], [-0.5810796981160876, -2.7462997365193846, -1.799564797324605], [-0.03093299717439156, 0.10705265969717942, 0.2609993183154586], [0.3618738866252799, 0.277162006754401, 1.0460952311569731], [-0.7011073471023203, -0.7513750774050195, -1.236498569850116], [-0.18955860492304596, 0.5453129417723451, 0.24806465769202082], [-0.4212268413721807, -0.3929655532485824, 0.18083850667721282], [-0.04010135070674902, -0.0024314282592066442, -0.9291941378598575], [0.3188965383261088, 0.27249255437431597, 0.8742430786469689], [0.19607016667447222, -3.268755431360611, -2.7048696213268393], [0.2604798157196802, 0.38560752316079605, 1.496635808732847], [-0.3374073958436323, 2.52554582463882, 0.3223643699274778], [-2.7974781141101763, 1.169331827729817, 1.860755958668755], [1.7623540145668875, -0.5644625533162305, -1.2479380343548194], [0.6971004990347139, -0.3278048370114811, -0.3562452191017375], [1.3786376022743634, 1.4459691281896505, -2.1803628018795758], [-2.176052404715939, -0.5943231115343452, 2.44537417196143], [1.0328778362326607, -0.9231621836801598, -0.14697456952401766], [1.235856780332794, 0.06840262058271018, 0.4277505450874482], [-0.5026599573643612, 0.07530272517705586, -0.04333848499513454], [-0.22467576620128255, 0.16710811378060858, -0.3614354750022983], [0.7131062092268519, 0.8361086393541862, -0.13392846301817998], [-0.773226275903579, -1.3474154095397675, -0.38473937274614795], [-0.18073356541829932, 0.5043034588985851, 0.6007323338762526], [-0.24714490393104754, 0.43972989334152046, -0.6257144244795867], [0.31527779945985607, -0.5606681896158456, 0.8863633604099127], [0.04337716582280018, -0.05822722124219229, -0.09344498736368477], [2.1025501593199114, 0.27341490998468376, -3.9939689131034335], [-2.049836690586335, 0.13576536869073202, 1.094068997576811], [0.08359828833001164, -0.7915866597977843, 3.096677785236413], [-1.3983899755946525, 0.026341556911986374, -1.6863843486616954], [1.2915363573761562, -0.22053709109768557, 2.007573983587534], [-0.055451047938207806, -0.03557465313011155, -0.4062154712903265], [1.1065969024115674, -2.8208383852575745, 0.09104131216468667], [-1.2300546561829482, 2.8573856964196813, -0.4399553869557148], [0.20480674329980417, -0.09025902278005873, -0.08396037903741979], [1.227105893535792, 1.4139100072331412, 1.3778700567029711], [-0.30977618891508085, -0.04111351348538541, -0.27386416264680935], [-0.8328910189362599, -1.2350155156952227, -0.8802099865918028]] | null | [] | null | null | null | -25.999183 | null | 7.384977 | 1.866094 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:21 | 7297237319941020446712844698682290215037222470763262455324006810719706273983188334228700588410721023526943890124871411846413036581306514811493044124854722 | PO_7297237319941020446712844 | null | null | null | [
"water_90k_train_10371",
"water_10k_train_5272"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 7547760972793554190993231607147637455069732256180758607189809518333109893006487573306301708857742863828447048541355066405671611275144899995569611806280598 | CO_7547760972793554190993231 | 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
]
]
| [
[
5.3822911399999995,
4.00961316,
3.67312667
],
[
5.2165436,
2.66521715,
3.73055731
],
[
3.94805965,
2.21864856,
3.95785117
],
[
2.73035007,
3.11490551,
3.90413377
],
[
3.0254419,
4.4724327,
4.17427108
],
[
4.28870002,
4.95292234,
3.72397275
],
[
1.6453792799999998,
2.5439999799999997,
3.70595409
],
[
4.31700087,
6.16784374,
3.39819369
],
[
6.17793379,
2.0680800699999997,
3.87814073
],
[
3.66267993,
1.2890030000000001,
3.65623118
],
[
2.20794244,
5.0613445,
4.11080188
],
[
6.325148710000001,
4.49746608,
3.31755115
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11518700968377111672665156473330461188123324187211166448308073587019334774540328631791777062440946494199951578251502293934247274853129231901729204355421464 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.1406928746166571, 1.380547019901261, -1.0160526711593716], [1.0992579592432359, 0.7198849677461197, 1.035474426582949], [-1.6891416815134626, 0.4629219908631542, -0.2141096039653577], [0.28116178332530894, -1.9788343552703802, 0.30624429002804865], [0.20115752595457118, -3.1180712886101793, -0.5247761392277871], [-0.802189190693601, 2.795384714523007, -0.6669959062102168], [1.4794132571732195, 1.5869338629055114, 0.43376675326442776], [0.5802557654431484, -1.7137837510930873, 0.5576187633862439], [-1.6547553980878014, -0.005959775316129019, -0.6641602838363142], [0.08663308223579962, -0.16634657769552283, 0.20190716726824467], [-0.15839822811144572, 0.6598432884670354, -0.16229391774757376], [-0.5640877495911301, -0.6225200964231503, 0.7133771216177074]] | null | [] | null | null | null | -11,279.253299 | null | 3.168315 | 1.802901 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 7533845106922619242071387137595386792539374590589273558404022782751081376457084062627852806637445501324769453005026861615299734908132963007654226840376668 | PO_7533845106922619242071387 | null | null | null | [
"uracil_10k_train_5470"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:36 | 8673538940468495152196290486738932001124728032913976249744412808135005224813109313653139235267423143615963266031890946408037657550727197503158361736090357 | CO_8673538940468495152196290 | 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
]
]
| [
[
3.10258128,
2.3082326699999998,
4.09353384
],
[
3.9482260300000003,
3.1007246100000003,
3.13364418
],
[
3.95635197,
4.74030703,
3.31050853
],
[
4.1147504900000005,
5.43827981,
2.29426404
],
[
2.99095542,
2.5240171900000004,
5.29989879
],
[
2.88987804,
1.2507852500000003,
3.63056921
],
[
4.96593627,
2.94387467,
3.4045448
],
[
3.62073915,
2.90973025,
2.1310660400000003
],
[
4.11738982,
5.117657,
4.2701435
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3415669603873524995866748534225442605271650078280351599460238815115758607233109259062603374809618775867428443209702818184949431428878249268186321987875611 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.3741115520843588, -1.629022291197401, 0.8774049860690938], [-2.150982313345783, 3.1716054314152387, 1.1549867173277768], [0.9425448429390526, -1.5431510498260104, -4.538918804768276], [-0.7372694629811635, -1.0224435249073371, 1.9242958678383006], [-0.44017345039779954, 0.046495238782086216, -1.2157724783057395], [-0.5528133126448361, 1.1589841850677205, 0.6040374964679726], [1.2657036826573904, -0.7489828982215011, -0.17314836877591352], [0.45684545600876103, -0.2977765156815786, -0.9271323065044057], [-0.1579669943199794, 0.864291424568783, 2.2942468906511917]] | null | [] | null | null | null | -7,263.457909 | null | 4.885846 | 2.357728 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 8703870610113149732639933728794044218283901619107947675003288760125913467433622555652595573995399957090664140477912558367215057725037027229546625871316670 | PO_8703870610113149732639933 | null | null | null | [
"malonaldehyde_10k_train_9371"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 11285604319086851430429401275548498512029994502741602184504256717880749024679333853528378432204950438001996313275637869568465973140369061651135535082074383 | CO_1128560431908685143042940 | 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
]
]
| [
[
104.04160000000002,
270.61920000000003,
108.07580000000002
],
[
104.7455,
269.7088,
108.82560000000001
],
[
104.03770000000002,
268.7831,
109.65150000000001
],
[
102.68060000000001,
268.78520000000003,
109.56330000000001
],
[
101.93160000000002,
269.6071,
108.67030000000001
],
[
102.65800000000002,
270.55280000000005,
107.93440000000001
],
[
104.66780000000001,
271.4318,
107.68480000000001
],
[
105.82790000000001,
269.769,
108.85360000000001
],
[
104.65460000000002,
267.9593,
110.23710000000001
],
[
102.07580000000002,
268.02930000000003,
110.05070000000002
],
[
100.88830000000002,
269.3888,
108.45280000000001
],
[
102.08320000000002,
271.2687,
107.39870000000002
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1120362163134595203090550166871167482072730794930351782437056758841389690470028735436450710519371590927753115879707993793419633387015002077895252527801386 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.5830738248747209, 0.9742260798975912, -0.3470309255819036], [-0.29221412179777384, -0.9961253258816366, 1.4497650529996722], [2.971434815867118, -0.9323945860717798, -0.06551227812729288], [-2.5233901056871226, -0.6015436252087984, -0.6284902508703186], [1.8007649437219975, -0.3815770329550244, 0.054139032424247155], [-0.5507619776136877, -0.4066178559720249, 0.9831556270196856], [-0.5036414443386358, -0.041384079803924625, -0.5121719718375821], [0.2321657273990352, -0.07134583261782475, 0.06358961549869648], [-1.4300513605070484, 1.7442153082410978, -0.919025243142826], [0.08287931061398442, -0.28786674368140874, 0.5117791966529809], [-0.16716299545717095, 0.25363036046021514, 0.3333431162870568], [-0.2030966170754172, 0.746784894703155, -0.9235462166507954]] | null | [] | null | null | null | -6,353.925887 | null | 3.114976 | 1.454091 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:30:11 | 9344647360371257414789679716707378355156118216475279507951441904513018822398174031032876218913441132993421756923421663754340738758307901492610111531204341 | PO_9344647360371257414789679 | null | null | null | [
"benzene_10k_test_4"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 4564959875353195130970503686005580461416463002335375441659028176928691003653487999921316011406483514007845885701437374818318305499327657964476121352074353 | CO_4564959875353195130970503 | 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
]
]
| [
[
7.293707769470215,
10.091587769470214,
11.517771769470215
],
[
7.109727769470215,
10.620157769470215,
12.366329469470214
],
[
6.6556077694702145,
9.289337769470215,
11.526856769470214
],
[
3.91592,
5.89586,
3.91886
],
[
4.75514,
6.274767769470214,
4.41268
],
[
4.1946,
5.51912,
2.987
],
[
10.640547769470215,
3.10275,
7.566247769470215
],
[
10.522027769470215,
3.61288,
8.458917769470215
],
[
11.632887769470216,
3.11677,
7.263467769470215
],
[
10.462587769470215,
3.1682,
11.604195769470214
],
[
11.373497769470214,
2.86977,
11.299517769470215
],
[
10.166097769470214,
2.50807,
12.355566969470216
],
[
8.311367769470216,
4.03781,
6.316897769470215
],
[
9.143767769470214,
3.48521,
6.473887769470215
],
[
8.059227769470215,
4.47055,
7.218707769470215
],
[
10.347257769470215,
11.491460769470216,
1.77867
],
[
10.058257769470215,
10.512677769470216,
1.79514
],
[
10.619377769470216,
11.869473769470215,
2.65606
],
[
0.927548,
5.54247,
10.784337769470214
],
[
0.0993433,
5.67919,
10.170537769470215
],
[
0.898117,
4.77213,
11.452193769470215
],
[
2.07686,
5.62046,
6.14142
],
[
2.89615,
5.47673,
5.61117
],
[
1.70478,
6.5714777694702144,
5.99996
],
[
0.134226,
1.72798,
10.304927769470215
],
[
0.39916,
1.02123,
9.621697769470215
],
[
0.0148237,
1.30801,
11.223597769470215
],
[
3.62474,
1.26561,
8.817117769470215
],
[
3.44398,
1.97717,
9.532267769470215
],
[
3.26941,
0.309605,
9.059387769470215
],
[
5.29248,
3.08363,
12.123127769470216
],
[
6.14541,
2.59823,
12.004030769470216
],
[
4.62088,
2.53634,
11.607498769470215
],
[
0.129317,
2.86921,
3.36637
],
[
11.609995769470215,
3.22075,
3.18221
],
[
0.729666,
3.64192,
3.10418
],
[
9.908727769470214,
8.139797769470215,
11.703764769470215
],
[
9.564907769470215,
7.289547769470214,
11.252607769470215
],
[
9.623657769470215,
9.013427769470216,
11.200937769470215
],
[
7.4083277694702145,
11.434217769470216,
6.06398
],
[
6.801407769470215,
12.256160769470215,
6.07475
],
[
8.209117769470215,
11.576125769470215,
5.52975
],
[
9.516637769470215,
10.606807769470215,
9.879507769470216
],
[
9.825357769470216,
11.610114769470215,
9.752047769470215
],
[
8.586837769470215,
10.576987769470215,
10.339067769470216
],
[
11.156767769470214,
9.359287769470214,
6.05525
],
[
10.682427769470214,
8.956737769470216,
5.24819
],
[
10.973377769470215,
10.372617769470214,
6.127117769470215
],
[
10.056897769470215,
8.414717769470215,
8.329887769470215
],
[
10.646687769470216,
8.700587769470214,
7.558437769470215
],
[
9.616357769470214,
9.215517769470214,
8.814787769470215
],
[
5.11836,
8.270487769470215,
11.538636769470214
],
[
4.38527,
7.668907769470215,
11.950888769470215
],
[
4.96274,
8.380607769470215,
10.536227769470216
],
[
1.03767,
10.154107769470215,
11.436517769470214
],
[
0.697294,
9.244477769470215,
11.757781769470215
],
[
1.36194,
10.689397769470215,
12.249613769470216
],
[
7.036537769470215,
4.61012,
2.46579
],
[
7.6530977694702145,
4.61675,
1.67377
],
[
6.048747769470215,
4.8941,
2.25161
],
[
5.79135,
9.093797769470214,
2.11477
],
[
5.07303,
8.642667769470215,
1.54858
],
[
5.76661,
10.088677769470214,
2.03707
],
[
10.645867769470215,
4.52762,
2.67128
],
[
9.958847769470214,
5.06299,
3.15358
],
[
10.921687769470214,
4.76476,
1.73037
],
[
3.63586,
3.15775,
6.884217769470215
],
[
2.82468,
3.81516,
6.784797769470215
],
[
3.37764,
2.44866,
7.531857769470215
],
[
9.758797769470215,
8.431487769470216,
4.06745
],
[
9.251237769470215,
7.581237769470214,
4.16472
],
[
9.524927769470215,
8.838807769470215,
3.15519
],
[
7.443527769470215,
2.55079,
4.26356
],
[
7.1661177694702145,
3.21224,
3.54984
],
[
7.689877769470215,
2.93442,
5.14459
],
[
10.749147769470214,
12.346221169470216,
6.592407769470215
],
[
10.188737769470215,
12.396684769470214,
7.4281077694702144
],
[
11.624439769470214,
0.334709,
6.864397769470215
],
[
4.45323,
0.210045,
0.112528
],
[
3.97053,
11.827759769470214,
12.256591769470214
],
[
3.84511,
0.887529,
0.526773
],
[
9.175677769470216,
1.27494,
0.756589
],
[
8.540267769470216,
1.26039,
12.383206269470215
],
[
9.396107769470214,
0.360991,
1.18678
],
[
3.17132,
11.479935769470215,
5.86696
],
[
4.14124,
11.517354769470215,
6.18825
],
[
2.56199,
10.945167769470215,
6.5004377694702145
],
[
4.23373,
5.64471,
9.011157769470215
],
[
3.72702,
5.21694,
8.230527769470214
],
[
4.18691,
6.640417769470215,
8.915067769470214
],
[
6.918937769470215,
11.741734769470215,
1.10705
],
[
6.10942,
12.235539769470215,
0.658283
],
[
7.4098777694702145,
12.260858769470214,
1.81527
],
[
0.88428,
7.963727769470215,
5.60186
],
[
0.029871,
8.475847769470215,
5.90956
],
[
0.988451,
7.945037769470215,
4.62053
],
[
4.65779,
4.94864,
1.42893
],
[
3.98098,
5.51319,
0.980308
],
[
5.04378,
4.27028,
0.832454
],
[
2.77589,
3.32989,
10.120767769470215
],
[
3.19468,
4.16863,
9.731417769470214
],
[
1.73929,
3.37001,
9.955027769470215
],
[
0.182247,
7.727777769470215,
12.219307769470214
],
[
0.507273,
6.926257769470215,
11.664922769470214
],
[
11.589871769470214,
7.790177769470215,
12.281897769470214
],
[
0.385646,
7.8431777694702145,
2.46877
],
[
0.221483,
7.948717769470215,
1.45396
],
[
12.163620769470215,
8.356547769470215,
3.06992
],
[
0.831536,
3.23366,
6.20161
],
[
1.10882,
4.23215,
6.123157769470215
],
[
0.552535,
2.90636,
5.2446
],
[
2.95153,
1.57744,
4.74332
],
[
3.04653,
0.63213,
5.08188
],
[
3.49566,
2.27968,
5.26764
],
[
6.257037769470215,
9.875227769470214,
8.153657769470215
],
[
6.697417769470215,
10.259997769470214,
7.321937769470215
],
[
6.26848,
10.533557769470216,
8.866097769470215
],
[
7.408817769470215,
0.958121,
11.102437769470214
],
[
7.089367769470215,
0.0623391,
11.513607769470214
],
[
7.135717769470215,
0.904698,
10.147777769470215
],
[
7.604967769470215,
7.451277769470215,
7.654197769470215
],
[
6.923527769470215,
8.171697769470214,
8.028767769470214
],
[
8.568787769470216,
7.697677769470215,
7.8961277694702146
],
[
11.064837769470214,
5.91656,
9.190037769470216
],
[
10.823027769470215,
6.760487769470215,
8.672297769470216
],
[
10.253517769470214,
5.758,
9.821827769470215
],
[
1.53539,
11.722337769470215,
1.36743
],
[
2.0146,
0.165822,
1.54866
],
[
1.96599,
11.005487769470214,
1.92288
],
[
3.0435,
6.507227769470215,
12.243887769470215
],
[
2.16267,
6.995877769470215,
0.112871
],
[
2.83386,
5.84826,
11.499044769470215
],
[
3.02134,
11.249297769470214,
9.781777769470215
],
[
3.70632,
10.469137769470215,
9.676107769470214
],
[
2.12476,
10.846187769470214,
10.086377769470214
],
[
12.069287769470215,
1.2526,
0.601246
],
[
11.035777769470215,
1.26552,
0.81161
],
[
0.180499,
0.692069,
1.21755
],
[
10.937187769470215,
0.425473,
4.04387
],
[
10.804517769470214,
0.416368,
5.03822
],
[
11.731442769470215,
1.04684,
3.82313
],
[
12.280978769470215,
10.671347769470215,
9.164407769470214
],
[
11.266957769470215,
10.536197769470215,
9.181777769470216
],
[
0.189338,
10.478157769470215,
10.127307769470214
],
[
2.61426,
1.76109,
1.31696
],
[
2.25633,
2.31778,
0.556875
],
[
2.78387,
2.25169,
2.19105
],
[
0.960708,
0.763739,
7.344687769470215
],
[
1.77074,
0.270237,
6.964247769470215
],
[
0.826846,
1.73138,
7.072717769470215
],
[
3.01918,
10.044887769470215,
3.05585
],
[
3.34897,
10.746307769470215,
3.79043
],
[
3.3762,
9.090337769470215,
3.28223
],
[
4.1357,
8.632627769470215,
8.814817769470215
],
[
4.99965,
9.064097769470216,
8.426057769470216
],
[
3.31765,
8.788177769470215,
8.263647769470214
],
[
8.258497769470214,
0.170186,
3.57747
],
[
7.796867769470214,
1.04093,
3.56539
],
[
9.219307769470214,
0.442762,
3.6637
],
[
1.4652,
5.27073,
2.7091
],
[
0.811298,
6.04266,
2.63498
],
[
2.23922,
5.41352,
3.41475
],
[
0.792986,
3.7664,
0.313907
],
[
0.562283,
2.80909,
0.572072
],
[
1.16696,
4.29016,
1.14232
],
[
8.642957769470215,
9.062417769470215,
1.78303
],
[
8.799357769470214,
9.278277769470215,
0.801511
],
[
7.680447769470215,
9.065257769470215,
2.02287
],
[
9.832587769470216,
0.70088,
9.355797769470215
],
[
9.160267769470215,
0.99672,
10.066507769470215
],
[
10.277867769470214,
1.49823,
8.948027769470215
],
[
7.054277769470215,
5.23825,
9.246137769470215
],
[
6.05717,
5.04875,
9.228627769470215
],
[
7.252607769470215,
5.98261,
8.593577769470215
],
[
9.185757769470214,
5.47871,
11.021277769470215
],
[
9.655447769470214,
4.6163,
11.348287769470215
],
[
8.314417769470214,
5.27167,
10.503057769470214
],
[
6.22278,
0.136605,
8.797977769470215
],
[
5.38195,
0.703069,
8.962547769470214
],
[
6.638067769470215,
0.350696,
7.935177769470215
],
[
5.99774,
1.34167,
6.310657769470215
],
[
5.22265,
1.87252,
6.6335077694702145
],
[
6.391187769470215,
1.85482,
5.52318
],
[
1.75668,
9.845617769470214,
7.278757769470215
],
[
1.34402,
9.136697769470215,
6.649947769470215
],
[
1.13588,
10.398587769470215,
7.861777769470215
],
[
6.04293,
7.406597769470215,
4.98458
],
[
5.976867769470215,
8.343677769470215,
4.57727
],
[
6.712127769470215,
7.380367769470215,
5.78065
],
[
8.704927769470215,
6.0338,
4.15617
],
[
7.976187769470215,
5.76292,
3.5614
],
[
8.760677769470215,
5.3695,
4.92298
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 730983465613461232298780697406852972460037342334113786412869662709411166125008615341644953838657445821595282620382847381127666902545062267345681113087695 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-0.47750007371906616, -0.8189971431693649, -0.4104335028004572], [0.3164070020970906, 0.5884472683183207, 0.5399878233448335], [0.2640530222215284, 0.12475520933612946, -0.2843613240291199], [2.2319227840482347, -0.17689757212760163, -0.5831004678125211], [-1.6472872250929294, -0.4875345395507127, -1.0021066307264537], [-0.5473163658061483, 0.6863591974508814, 1.7116266242044844], [1.488188471031876, 0.6513643230941887, 1.269225498817893], [0.33511646745173135, -0.6377523143450364, -1.5844048616423219], [-1.6894892222725248, 0.10242657147367015, 0.33453842324457556], [-1.580163847129206, -1.3220950785151417, 2.096791399326641], [1.1371946512914712, -0.02277997200410051, -0.7605205780268615], [0.032374074825719454, 1.6578117058938826, -1.5587115988711442], [-0.6322363936285912, 0.9657761403472255, 1.7200782983211134], [0.8539226348755362, -0.43208956259442544, -0.012130385611425935], [-0.03478781050904316, -0.4203213977828774, -1.4604224015763738], [-0.8638790452253462, -1.183329777472494, -3.080025949111295], [0.06207492285516546, 0.46196269641794724, 0.48841483192920193], [0.6699545370182459, 0.5921549037055539, 2.5372237920046903], [-0.6381902923264523, 1.3404814809032926, -1.5402905051577327], [0.9489638568427772, -0.8267549907807803, 1.0371925698119555], [-0.7758584802077316, -0.5480839113775404, 0.12880845705127206], [-2.322180939545162, 0.5947133889435277, 1.64561770506476], [2.441506089194866, -0.11151873418292389, -1.8296768676508595], [0.05433615547264329, -0.6139974293727982, 0.1508621661610406], [0.11596616208134075, -0.06584933904352547, -0.2866509514963236], [-0.018040616603615185, 0.13992355766478815, -0.07526543200240064], [-0.0020547325038637464, -0.05526761755589206, 0.3176563234480402], [0.10435757736599174, -2.406745381283683, -0.1256185896935542], [-0.5257773892349349, -0.19871841571655802, 0.019310579293094866], [0.6007843708641436, 2.118659943487831, 0.024055918947187657], [-1.256827686452864, 0.32330190299264716, -0.12387795244860046], [2.5389280033581203, -0.7406467850681597, 0.062159482960488316], [-1.0366635271017306, 0.2545163769073724, -0.13880779791609207], [-2.0468662458608913, 0.5420259387038974, -0.0813537595856468], [1.3873407884991318, -0.7854766501362501, 0.3916394773404936], [0.8079956566460773, 0.16042309540287902, 0.0957081626953772], [-0.5610151028684522, 2.364699495067761, -1.270847318273829], [-0.052660130820987555, 0.10592172249368184, 0.22771038987845896], [0.7930610411213623, -2.4662496769370335, 1.1280664963322595], [-3.586163711833038, -0.9364402884236782, 2.8872722731317415], [0.24980919771106636, 0.07520905859885206, -0.2741221793784355], [3.0994227363476625, 0.7077594087210523, -2.4875328049844496], [-0.6359223469375365, 2.3689448459965345, 0.3692891573997464], [-1.0047908720184975, -2.69652635760165, 0.22723121594829607], [1.3276066628159295, -0.10451672382062505, -0.5073172677806052], [0.4779207060378517, 1.7201303353090043, 0.9619080575806616], [-0.7650651416360083, -0.1711362102849372, -0.5885816972037058], [0.21450947333364553, -1.0905738465567993, -0.13031189235975596], [-1.3122297328941412, 0.024354741350151688, 1.4245775897507948], [0.403634870332499, 0.5606421711219001, -0.8090840969761307], [0.915074768478768, -0.7186611576842153, -0.5609283745553005], [-0.8773609615047708, -0.4202580861142767, 0.25066650708657046], [0.9034922022573646, 0.5152355627713512, -0.6287715975181826], [-0.15222206611125855, -0.13702813293022015, 0.21503591419447612], [0.39401323127145443, 0.2791688999207303, 0.9475501853384052], [-0.051721296831120894, -0.14257657676409724, -0.23466816880105046], [-0.38427711083704963, 0.04252297866656953, -0.4409614353882739], [-2.3687800622015462, 0.4764072969733553, 1.1206859168830536], [0.30389037194304375, 0.10795029773829906, -1.0816668487961243], [2.3888316482022085, -0.7030760798108628, -0.0854694516862586], [-0.20766183936875662, -1.8231679077488279, 0.10426174257995915], [0.4579254934407377, 0.25500335638571897, 0.1186200484637814], [9.122907896265998E-4, 1.6700143795543205, -0.20850787406355104], [1.8184065233568019, -2.624971162835877, 0.13022603132973584], [-1.53529061790454, 1.8776506340706973, 0.2554023066262166], [-0.5815610402540792, 0.9255515487074879, -0.5187697415322812], [-1.7871279572186576, 3.8610317547045776, -1.700677174669088], [2.297706209573765, -1.8140397527896164, -0.04865024726242079], [-0.18877414733058925, -2.0139311689415504, 1.739349329503411], [1.6939644032311498, 2.6164544424843843, -0.7046285166162775], [-1.1941361252911904, -2.4587476778494155, 0.43279032736469086], [-0.23550943343862152, -0.18253361155776193, 0.29960035593299716], [-1.0732238475108107, -2.5867846865552035, -1.904289235455228], [0.008953397408211088, 1.2308438838326283, -0.2652529084339815], [0.8480381188281965, 2.054021331695903, 2.0189180469477703], [0.16140442626619, 0.12055625805489208, 0.5592848730210767], [-1.0673349950478133, -0.27206541743204404, 0.4144841486662053], [1.051220874464236, -0.0763144109499699, -0.3750518201671081], [2.5901410722741725, -0.5385307876838856, -0.6158967794308194], [-0.8642606498032134, -0.8528775587020587, -0.4124351922679974], [-1.413433001510807, 1.1579400637973472, 0.9412146820626768], [0.20210689091139314, 0.17807013892141202, -0.4288120996404244], [0.5541765753764443, -0.6221282087307658, 1.0905521644785114], [-0.4395390910525868, 0.5254911858015344, -0.7887593167890403], [0.7944703762100769, 0.6738963388509887, -0.10450848463087561], [-0.7045764796283865, -0.16328035967966031, -0.01243016202583463], [0.3852077056371669, -0.2964208959728575, -0.23732899344854322], [-0.7671813124769086, -1.8735960854308575, -0.9837462468322484], [0.5944532040040728, 0.20096901544284346, 0.5955850084907018], [0.08260958556008277, 1.6618402360397768, 0.23097224173609268], [-2.6542636506028483, -0.027913204038764086, -2.4456994031357486], [1.7091592036953198, -0.7461930606942081, 1.7129275489017592], [0.35652751976104613, 0.7799086924319139, 1.0480162632932821], [-1.0928374555300573, 0.5984643884873369, 3.2023649076430196], [0.9729182169352643, -0.8012525302985362, -0.83368024658594], [0.10956127615509102, 0.06508266075526484, -2.798557881608914], [0.3010782063891014, 1.4715062799971554, 4.71463783123711], [-1.9063143415673194, 1.5700643350626957, -1.8385751925802192], [1.075830033321018, -2.7138329924910627, -2.825925000823919], [-3.286339596852109, 0.5317486335954262, -0.536115404162612], [0.5135877248214697, 0.22775809045069237, 0.255751388086652], [2.9281690091984047, -0.5063762655829097, 0.8274184623763905], [-1.0251937076874242, -0.012398636284004002, 0.4581336413923016], [-0.5310461342588979, 0.2145029687101592, -0.042618856816758685], [1.2898538281010143, -0.2140753981263215, -0.6587058748024762], [-0.9598569329746249, 0.511766430245285, 0.5514619791747974], [0.08671790575407666, 0.0626460287972691, 1.1131232079762294], [0.7583740522763579, -0.6737315550560005, -1.407158208054285], [-0.9970460336540546, 0.9324074218621262, -2.803917691361687], [-0.31526348928818604, -1.3803288043808204, 0.4790828654340839], [0.8361129757698438, 0.5475635414986306, 2.368649969731819], [0.5265796261315877, 1.7978519131398598, -0.5521167779390924], [0.17923793565799906, -0.8293698494223026, 0.5378716525039332], [-0.8191705997956681, -1.108721746083783, -0.27899110687876943], [0.1943212902397691, -3.403431492438158, -3.0754380213455725], [0.30444022944842525, 0.32054567720068755, -0.4649244683120762], [0.1353074431972913, 3.284904243269449, 3.1573702587799404], [0.007258162435192268, -2.0177255326419354, 2.6430626889593123], [0.7821332736642539, 1.6989382719903976, -0.18783444605759106], [-0.652483118333845, 0.2815504593998748, -2.411745268536876], [-2.5850978208644038, 2.257160723175366, 1.4605915217870196], [2.5698423105810275, -2.3326403741112514, -1.4621569678394069], [-0.06772050239977243, 0.06258358441179991, -0.18132288430616483], [-1.9965204600763555, 0.12657086657195935, 1.0010485453060036], [0.5838246492273375, 0.11940320513154082, -0.24661152480516482], [1.672720302924652, -0.24697968649449362, -0.5871810349463065], [-0.06407097498235079, 1.0533543909677665, -0.650674833004633], [-0.2682810274876716, -0.018639388877614207, -0.30237999836950774], [0.519550296350646, -1.3008900059495623, 0.991668878238652], [-2.608414727855226, 1.9288853850650374, 1.497303616744115], [2.9419458017425453, -1.5609144980251963, -1.0093527812902745], [-0.130051707420301, -0.02311227153594108, -0.22003319959827447], [1.0164514937217375, -2.6379977554712553, 0.0061920112816189745], [-1.5937455009687553, 1.9979081130867822, 0.11948906616156096], [0.623580907976056, 0.6244308454449422, -0.08735709342200436], [-3.7435105539684272, 1.741560901488778, -1.0114299243902567], [3.323082046718808, -0.6178394936454165, -0.1902108018379464], [0.4683372274345939, -1.4051721296831121, 1.1098015135825212], [1.623254809518606, 1.4747672645716574, -2.329652583723177], [-0.4078338216137363, -0.5692326105395715, 1.8776679797333276], [-0.9848346871623016, -0.7283183553536521, -0.00240264313207161], [-0.4344264569922968, -0.45453441639650793, 1.815882729444089], [0.5745447197201103, 0.12152457967123032, -0.25966977327484375], [-0.10302239498502203, 0.3707583350245354, -1.737957340077327], [0.5745360468887952, -1.2278517570288963, 0.5134099317795089], [-0.23884196887147383, 1.0279126403047285, -0.3414975030918644], [-0.15978781050904317, 0.3657142163316352, -0.03561554552976255], [-0.6561734080584479, -1.5029539663459455, 0.7480230281017081], [-0.2974594675228486, 0.9529620320790685, -0.14617059806110183], [0.844343492687936, 0.6184986288253691, -0.7512146300256889], [2.6025128661452563, 0.704706572098114, 3.919200434335392], [-1.7057637902354326, -3.0260809383309657, -3.142257850213265], [-1.0551756855439511, 2.431046654628777, -0.708509608629814], [2.1736413576103226, -0.4823395135929285, 1.1849906246693482], [-1.3076634872067066, -0.3281452456406013, 0.24736692841271576], [-1.4159654682548357, 0.5772246245964965, -1.2367544183739134], [0.42926135230254997, -2.2292428791718484, -0.5389297379243834], [-2.236142116483063, 2.5525703670168753, 0.28974324950174585], [1.8661764782407333, -0.6477694345140527, 0.194592316218368], [2.507900949328116, -1.136292676834694, 1.7954061747089831], [0.06335329819102084, 0.8967967764820567, 0.2993336663700559], [-2.4460246343100676, 0.10889346814382331, -2.323824441079386], [1.4579723267298397, 1.5298700983325615, 2.4683918662718796], [-0.567784247709939, -0.22421263700905272, -0.08895549623338936], [-1.0181687143221403, -1.1440418516147945, -2.077416294168562], [2.8333619536766737, 0.4475007501999087, -0.6761165836676709], [-0.21978905939675256, -0.3463213318693594, -0.025967324240736982], [-2.6324471434295496, -0.06662208831370672, 0.44124763882167445], [-1.1361452387023363, -0.7849606166729979, 0.8390227106760818], [0.27791741036195194, -0.10371492056553798, -0.23623751762752962], [0.846307888980821, 1.2280035315769116, -0.6897676201577414], [0.16006447382799693, -0.7290078454432076, 0.23561610926379806], [-0.4191934960703401, -0.05397579933149816, 0.2908754876299407], [0.363671330915348, 0.9067011498439757, -0.5477977079441401], [-0.5472730016495725, -0.8416592513958921, -0.3852107411281272], [-0.5112720788603206, 0.6516505265275891, -0.34178587473309363], [0.8242355332837248, 0.19183609042640842, 0.5682178892756972], [-1.6432153307904591, -0.2592361317090855, 3.618456999235056], [0.28715527663730045, -0.4775044101347237, -0.4020659551475856], [1.169123679778253, 0.8577473534855242, -3.07702081306059], [1.3553163588678834, -0.6091796715772237, -1.055054265905539], [-1.8630455861359587, 0.9844140548435161, 1.1246494007940844], [0.41178082714526815, -0.4035802314952135, -0.2607885685145001], [1.384418044345921, -0.7184573461483089, -0.5655640028932565], [-0.11758668061257942, 0.8350245354397906, 0.954380039999098], [-1.251879836187562, -0.31508829809561967, 0.2424693805690418], [0.9318003236700647, 0.6712077611432873, 1.4580720642899638], [0.23400079443134847, -0.8279084773456973, 0.17398046531474573], [-1.2170193907162545, -0.01601499012164513, -1.5891272182934295], [2.7409789545075305, 0.3797698404025581, 2.1649555170481842], [-2.9125709220780798, -0.8890909658585322, -2.36360671832205], [-0.017825270202059623, 0.004612515242501037, 0.4113432828054181]] | null | [] | null | null | null | -25.812318 | null | 4.94811 | 1.90497 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:21 | 9680975314956511040307966412302381511738493176026133396820704637101089968991392827226063311233674498276145741679972513283237415614782935057604487945987960 | PO_9680975314956511040307966 | null | null | null | [
"water_1k_test_5438",
"water_90k_test_5438",
"water_10k_test_5438"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:54 | 8337702096781584724898962144288471624032834496105256831485377939408066221446511021088987135433189185417390768321071950315009659022318293702823568653705353 | CO_8337702096781584724898962 | 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
]
]
| [
[
3.55740708,
3.1287994699999997,
4.7738314
],
[
2.33302824,
3.8131186999999995,
4.86118999
],
[
2.25443755,
5.26092759,
4.58412668
],
[
3.39857559,
5.92710447,
4.46393523
],
[
4.66506203,
5.30143303,
4.51857948
],
[
5.77144666,
6.19705362,
4.54391517
],
[
7.03096873,
5.71399091,
4.803697339999999
],
[
7.18150853,
4.30069782,
4.98085982
],
[
6.10429208,
3.4845237099999995,
4.84616387
],
[
4.76743268,
3.90971564,
4.6533758999999995
],
[
3.64414297,
2.0324495099999997,
4.88333375
],
[
1.48380396,
3.0428985299999995,
4.9325626
],
[
1.3127870199999996,
5.75506341,
4.4925188
],
[
3.29148745,
7.02939858,
4.19565802
],
[
5.62515071,
7.28517981,
4.38135797
],
[
7.87772013,
6.39513132,
4.82078604
],
[
8.17943833,
4.011462079999999,
5.31743024
],
[
6.25079213,
2.43292144,
5.05309294
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7252663567406934307546585058362284908939827099622978834507618378585251210381663201674530300687889040715134993026399835381715609919638533137448057891541316 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.24779917323416814, 1.1524715040250608, 0.307936729902448], [-0.07030828169009198, -1.4157795629283294, -1.0669921341756385], [-1.112141801334055, -3.545613861873019, 0.9608979162980714], [0.46503557177591825, 2.4379020278814183, -1.179841302255977], [-0.5733647731772744, 2.156564101893626, -0.020616548015612832], [0.47639148806054676, 0.11679913896130703, -0.14494193149373907], [-0.27978993739950353, -0.48185444778782094, -0.3226406215059331], [0.7957571337094741, 1.9727054572923766, 0.10383323454544822], [-0.3296185700647687, -1.8875260852313824, 0.4741925042713694], [0.3031867649190044, 0.05244881334939542, 0.28531389667709145], [-0.20546448532383485, 0.4650505716653397, -0.0014626692172596282], [0.5329710709580703, 1.7827468576597578, 0.0362582327057239], [-0.7942131450916978, 0.22962130724068666, 0.059071464527469454], [0.544822983586233, -1.169401379218682, 0.4882464006665938], [-0.15268187443518186, -0.6191734354776042, 0.11801013003392813], [0.20106551775285206, -0.045930261403905895, 0.1769156957843969], [-0.15643084679790392, -0.6769810093224263, -0.2425982115754545], [0.10070625759740023, -0.5233881416030515, -0.03096127175471325]] | null | [] | null | null | null | -10,490.129209 | null | 3.838172 | 1.347596 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 12063473195186471598881521331289168630667977745590023793278485240063245145469949755372380702954448077599392576011346818245529457740171934957664086105613899 | PO_1206347319518647159888152 | null | null | null | [
"naphthalene_10k_test_3913"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 12567306009713713450804536249629075510441037571767588312856559588445842934173818217130093744829205502188373445700148406975212661757860075947449890795567342 | CO_1256730600971371345080453 | 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
]
]
| [
[
5.12538,
5.08598,
5.79372
],
[
4.99233,
4.33299,
5.05608
],
[
5.93109,
4.79465,
6.402247769470215
],
[
8.432307769470214,
4.32077,
9.740377769470214
],
[
7.892547769470215,
3.65527,
10.279767769470215
],
[
9.387187769470215,
4.04927,
9.859587769470215
],
[
4.82541,
0.149023,
2.92683
],
[
4.71847,
11.876758769470214,
2.17587
],
[
4.14747,
0.0272419,
3.67836
],
[
10.569667769470215,
6.5294577694702145,
1.02421
],
[
9.627547769470215,
6.414207769470215,
0.621445
],
[
11.093467769470214,
7.294017769470215,
0.597933
],
[
7.923147769470215,
6.177617769470215,
0.466413
],
[
7.327007769470215,
6.858277769470215,
12.412908769470215
],
[
7.558647769470215,
5.26181,
0.27653
],
[
8.808567769470216,
2.9126,
3.4225
],
[
9.764687769470214,
2.96397,
3.79643
],
[
8.415597769470214,
3.83608,
3.57283
],
[
5.07467,
7.4963777694702145,
4.54232
],
[
5.0808,
6.604577769470215,
5.05935
],
[
5.7784,
8.139727769470216,
4.92176
],
[
6.920827769470215,
3.78008,
0.0366906
],
[
7.489847769470215,
2.96182,
12.229866769470215
],
[
5.9758,
3.47566,
12.360714169470215
],
[
11.280477769470215,
3.62271,
10.166687769470215
],
[
11.802033769470215,
3.81161,
10.995887769470215
],
[
11.366047769470216,
2.6267,
9.929327769470214
],
[
7.627667769470214,
9.533207769470215,
8.564017769470215
],
[
7.254997769470215,
8.579547769470215,
8.675657769470215
],
[
7.0068177694702145,
10.308067769470215,
8.537607769470215
],
[
0.72824,
6.409347769470215,
3.56143
],
[
12.247047769470214,
6.11504,
3.7453
],
[
1.04774,
5.98175,
2.73382
],
[
4.76419,
10.841847769470215,
10.458807769470216
],
[
4.85164,
11.142547769470214,
9.495717769470215
],
[
4.93003,
9.841497769470216,
10.614667769470215
],
[
1.78113,
10.567317769470215,
4.14113
],
[
0.841134,
10.299007769470215,
3.77315
],
[
2.44263,
9.824807769470215,
3.86245
],
[
2.42896,
9.832477769470215,
0.733093
],
[
3.28671,
10.357287769470215,
0.54865
],
[
2.56264,
9.211127769470215,
1.51169
],
[
7.271617769470215,
10.500907769470215,
3.28495
],
[
6.603697769470215,
11.325267769470216,
3.20073
],
[
8.220607769470215,
10.909837769470215,
3.3407
],
[
8.166707769470214,
0.880275,
5.17618
],
[
7.1815777694702145,
0.891354,
5.34321
],
[
8.430067769470215,
1.54135,
4.40675
],
[
1.49712,
0.697943,
3.02563
],
[
1.62921,
12.134675769470215,
3.12571
],
[
2.08698,
1.13889,
2.32154
],
[
8.116947769470215,
6.710987769470215,
5.64265
],
[
7.432957769470215,
6.2796677694702145,
5.03235
],
[
7.692577769470215,
7.495317769470215,
6.0921
],
[
9.709477769470215,
10.188907769470216,
10.385077769470215
],
[
9.830787769470215,
11.201897769470214,
10.318157769470215
],
[
8.874637769470215,
9.875317769470215,
9.871067769470216
],
[
1.43162,
8.638207769470215,
10.747227769470214
],
[
1.01119,
9.015847769470215,
9.937907769470215
],
[
1.93476,
9.365927769470215,
11.236307769470216
],
[
11.289037769470214,
8.684487769470215,
11.920085769470214
],
[
10.637557769470215,
9.318677769470215,
11.390107769470214
],
[
12.218852769470216,
8.795937769470214,
11.404717769470215
],
[
4.61092,
3.4282,
9.775447769470215
],
[
4.76654,
4.37674,
9.473107769470214
],
[
3.79282,
3.40345,
10.381927769470215
],
[
0.887464,
12.094506769470215,
12.279051769470215
],
[
1.18203,
11.186637769470215,
0.152207
],
[
0.185383,
0.106565,
0.492059
],
[
3.78738,
8.836797769470214,
7.622867769470215
],
[
3.97649,
7.852567769470215,
7.870887769470214
],
[
2.86544,
9.022747769470215,
7.3237977694702145
],
[
4.97045,
1.66813,
0.478665
],
[
5.01851,
0.964783,
1.24955
],
[
4.3824,
1.30154,
12.195188769470215
],
[
0.19682,
0.735861,
9.789127769470214
],
[
0.283274,
0.239719,
10.689037769470215
],
[
1.08159,
1.06511,
9.471357769470215
],
[
5.72091,
7.926187769470215,
11.685533769470215
],
[
4.98153,
7.197967769470215,
11.706022769470215
],
[
5.85061,
8.401767769470215,
0.148031
],
[
4.7909,
11.097287769470215,
0.643255
],
[
4.79613,
11.361767769470214,
12.061425769470215
],
[
5.56235,
10.434717769470215,
0.770297
],
[
1.3213,
9.168127769470214,
6.625077769470215
],
[
1.42019,
9.880867769470214,
5.92786
],
[
0.518639,
9.307667769470214,
7.294597769470215
],
[
11.257887769470216,
2.47288,
5.72281
],
[
10.911867769470215,
1.66141,
6.17706
],
[
11.769851769470215,
3.02798,
6.38301
],
[
2.06996,
2.10393,
8.348107769470214
],
[
1.56124,
2.91626,
8.031187769470215
],
[
2.91904,
2.46606,
8.807087769470215
],
[
5.70948,
1.068,
9.001557769470214
],
[
6.4386177694702145,
0.98955,
9.738907769470215
],
[
5.29432,
1.97144,
9.090687769470215
],
[
3.24833,
0.530563,
10.909337769470214
],
[
2.24553,
0.357952,
11.159507769470215
],
[
3.67179,
12.161191769470214,
10.510037769470214
],
[
5.75582,
8.495507769470215,
1.82474
],
[
6.455777769470215,
9.049907769470215,
2.36142
],
[
5.22451,
7.937117769470214,
2.47887
],
[
2.6143,
5.39102,
1.22883
],
[
3.23945,
5.62076,
2.01887
],
[
2.67223,
5.98306,
0.418504
],
[
0.695163,
6.382437769470215,
6.318717769470215
],
[
1.17914,
7.288117769470215,
6.577287769470215
],
[
0.592018,
6.312547769470215,
5.32606
],
[
12.001567769470215,
4.34011,
0.648852
],
[
11.918709769470215,
3.90803,
1.54112
],
[
11.508845769470215,
5.25818,
0.744468
],
[
9.973997769470214,
0.413453,
6.975317769470215
],
[
9.238287769470215,
0.628449,
6.2727477694702145
],
[
9.979747769470215,
11.874280769470214,
7.311867769470215
],
[
7.513407769470215,
10.577877769470215,
0.267515
],
[
7.978597769470215,
10.934977769470215,
1.07245
],
[
8.128337769470214,
10.548577769470215,
11.917730769470214
],
[
5.43471,
10.846837769470214,
7.725937769470215
],
[
4.90562,
9.960627769470214,
7.7391277694702145
],
[
4.92224,
11.650199769470214,
7.290157769470214
],
[
2.88756,
8.201507769470215,
3.29763
],
[
1.98892,
7.758987769470215,
3.5197
],
[
3.59646,
7.783667769470215,
3.94597
],
[
2.32682,
3.75636,
11.059817769470214
],
[
1.83284,
3.26473,
11.791324769470215
],
[
2.15224,
4.73753,
11.080287769470214
],
[
11.979387769470215,
8.837657769470216,
8.826167769470215
],
[
11.255867769470214,
9.427517769470215,
8.385967769470215
],
[
11.731058769470215,
7.883017769470215,
9.042057769470215
],
[
9.981007769470216,
11.587914769470215,
3.2775
],
[
10.069417769470215,
12.034448769470215,
4.20841
],
[
10.197417769470215,
12.347675969470215,
2.64607
],
[
5.61462,
1.40186,
5.67415
],
[
4.6234,
1.30495,
5.5226
],
[
5.81325,
1.37597,
6.675717769470215
],
[
7.7904377694702145,
1.27738,
1.33762
],
[
8.277867769470216,
2.01521,
1.85105
],
[
6.8507077694702145,
1.47528,
1.13657
],
[
0.089703,
4.08304,
7.4809877694702145
],
[
0.269017,
5.02651,
7.0612477694702145
],
[
12.062533769470214,
4.18101,
8.346247769470214
],
[
7.045207769470215,
3.93066,
7.2511177694702145
],
[
7.445527769470215,
3.4476,
6.478057769470215
],
[
7.749167769470215,
3.89496,
7.997367769470215
],
[
8.146627769470214,
1.60423,
11.176037769470215
],
[
8.981297769470215,
1.41592,
10.633827769470216
],
[
8.122737769470215,
1.18707,
12.108135769470215
],
[
10.571387769470215,
5.68592,
4.10495
],
[
10.159887769470215,
5.94599,
3.17587
],
[
10.059277769470215,
6.08047,
4.86689
],
[
2.92872,
6.408107769470215,
10.823047769470215
],
[
2.45332,
7.317167769470215,
10.885467769470214
],
[
3.28047,
6.254427769470215,
9.898277769470216
],
[
7.143167769470215,
5.51581,
3.05319
],
[
6.1903777694702145,
5.18123,
2.88704
],
[
7.433207769470215,
6.13903,
2.2975
],
[
12.069437769470214,
9.782077769470215,
2.35642
],
[
11.401717769470215,
10.537797769470215,
2.47789
],
[
12.026962769470215,
9.356677769470215,
1.45273
],
[
10.015557769470215,
0.526341,
9.712287769470215
],
[
9.796037769470214,
0.819781,
8.783187769470215
],
[
10.998047769470215,
0.429265,
9.759747769470215
],
[
9.974977769470215,
9.971317769470215,
7.3161277694702145
],
[
10.160547769470215,
9.535147769470214,
6.416837769470215
],
[
9.054797769470214,
9.668247769470215,
7.678207769470215
],
[
11.909464769470215,
2.93014,
3.10384
],
[
11.772554769470215,
3.10925,
4.07294
],
[
0.276836,
2.37642,
3.02162
],
[
11.545320769470214,
1.38387,
0.927161
],
[
11.433447769470215,
2.08579,
1.63824
],
[
11.371787769470215,
1.77291,
12.439986339470215
],
[
2.64655,
2.71182,
1.57527
],
[
2.32144,
3.69932,
1.46883
],
[
3.49401,
2.59712,
1.10971
],
[
6.892297769470215,
6.701347769470215,
9.639227769470214
],
[
7.592037769470215,
6.00344,
9.891987769470216
],
[
6.594407769470215,
7.187897769470215,
10.493927769470215
],
[
4.88479,
3.38936,
3.64262
],
[
3.95205,
3.41594,
3.29836
],
[
5.23978,
2.43061,
3.82463
],
[
6.864947769470215,
9.274417769470215,
5.6046
],
[
6.518247769470215,
10.109577769470215,
6.1510077694702145
],
[
7.148767769470215,
9.555607769470214,
4.66082
],
[
2.9487,
0.766843,
5.89378
],
[
2.28409,
0.455538,
5.17753
],
[
2.4452,
1.16498,
6.693117769470215
],
[
10.373707769470215,
8.494337769470215,
4.91458
],
[
9.449107769470215,
8.241997769470215,
4.60313
],
[
10.887317769470215,
8.842727769470216,
4.13868
],
[
4.52959,
6.26138,
8.330527769470216
],
[
5.38928,
6.609477769470215,
8.749397769470214
],
[
4.69002,
5.88321,
7.400107769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7273662615326554144695207593497841651756255935632551099192565980241170490223306371864988148532228285344754063351595535367037857980786919057466648822645067 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.7146491059178197, -3.2061028979398554, -1.1295105227462348], [0.25263177066258696, 2.737596550294616, 2.3560873735718015], [-1.8924508207100275, 0.5650479694300042, -1.1287429771748425], [-1.0308050295483364, -0.285466242738672, 0.1359518345640081], [-0.748751545932182, 0.046493314114339136, 0.07684171909393198], [1.993545678935254, 0.21810826468787348, -0.12812460430207123], [-0.2578623552287633, -1.4236582696313873, -1.1827009972021447], [0.06266727723399125, 1.211911093071622, 1.2564937824472302], [0.22236749214675125, -5.406296128621557E-4, -0.29389883662640737], [-0.3932903507813354, -0.4513254688098967, 0.1857889587919093], [0.6221325451464235, 0.2838145020146987, 0.3697327727215171], [-0.4471495005316446, 0.29424444895431673, -0.39127782027465124], [-0.6870443511247795, 3.147817135086286, -0.8870832054090715], [1.087499327855573, -0.6237543646023593, 0.917776355433442], [-0.3665368343818786, -2.1459836985462597, -0.07418046080487344], [1.5105903943189485, 0.3407269220295119, 0.869607450309013], [-0.644699252228484, -0.4605663705762056, -0.5716479940608451], [-0.7721595176518136, 0.20696194188162276, -0.41721739145517966], [0.4817150697382366, -0.5937376954205716, 0.5086268653091951], [-0.0681281254715852, 0.47077862944981297, -0.3270338223075629], [-0.4030095591946755, -0.14824990936891275, 0.03520384622723165], [1.5004822094211232, -0.9629357880915088, -0.5142338507544496], [0.04090263359195716, 0.9533653187352236, 0.18071014877374839], [-1.7330571903842587, -0.09633477475789791, 0.06138976918126738], [-0.8428864570269882, -1.8556736795180682, -1.6260994981899801], [0.8244393448196311, 0.8053244246010064, 1.6059655202918233], [-0.0044995949787775815, 1.0381248991783358, -0.03438044762216984], [3.184598612693903, -2.907943966571439, 0.6627560870266586], [-0.4258477258969009, 1.3020434925144793, -0.08402412434758627], [-2.558532938546052, 1.225475401248541, -0.26981438406419284], [2.18358475871316, 2.014585967705845, 1.548820234756198], [-3.2531053072523948, -0.8508828074995707, 0.7028852775219292], [1.000493484101833, -1.204231300942043, -2.4668307566351495], [-0.30942407196368515, -0.9615524714967398, 1.0042097923203812], [0.5180845878583831, -0.18531282035270671, -0.8724694846430175], [0.08334027159838546, 0.7598224151059906, -0.5461715520725465], [-1.5841793680281275, -1.632708195652136, -1.3455594236383221], [1.9831946547606039, 0.7605682785990949, 0.6985835531896072], [-0.5218746151431104, 0.8014129776778668, 0.4111880391248766], [-0.22577938398613737, 0.7316096948377574, -1.1863826140954323], [0.07630010077829988, 0.0357109033100728, 0.2709977918971471], [0.04807350397996229, -0.7555293636049837, 1.0080908843339178], [-1.2194304378218703, 4.6487243132418525, -0.46077018211211196], [2.2637780934688374, -3.524252705489729, 0.338410842426797], [-0.8515289334325505, -0.9710145304615854, -0.04446126973719587], [3.053521776612149, 1.2484540678180718, -2.369590971929514], [-2.2147028774719737, 0.28230716393212296, 0.19609228239432588], [-0.8527518026479888, -1.3358588618123095, 1.7419728609762486], [-0.3558111438944135, -0.12693772733659084, 0.5279802883889869], [0.15407414923861215, 0.1502988657671206, -0.09671551205263366], [0.038386775319897384, 0.08813504639097469, -0.11862568580413625], [0.3255785212128781, -1.0263168393427382, -0.7747180028897874], [0.16976893842810137, -0.4851321652764118, -0.41130945876328895], [-0.3583136893704045, 1.454871789534668, 0.8645902173931896], [-1.035536059030759, 0.30988720115591495, 0.18025829426222828], [-0.07300659308636578, -0.2631488795569224, -0.2958055585910465], [0.823567725272457, 0.25137160827249344, 0.11985896241715277], [1.3096582384091946, -0.8082254866759293, 2.202027534504859], [-1.574283667497524, 0.7117142198007678, -2.7148433773392795], [0.3362248552938095, 0.19710830458289752, 0.7224858762942034], [2.956008797720086, 2.943736741409127, -3.97948094839145], [0.9556939739433455, -1.897455044378878, 1.5387684232619212], [-3.61497052104636, -1.2492866596243277, 2.6604343700835886], [0.18426384140513744, -0.34900860865236344, -0.1452126838423418], [0.3403310072799746, 0.6051901691722475, -0.4730292291760984], [-0.45560117464827327, -0.14860419452813728, 0.3175982154782286], [-2.8910536275851544, 2.570757294284778, 1.1878049584311194], [0.44578352959950596, -1.0892035392090031, 0.7687337492823232], [2.557917167522675, -1.4248507839372224, -2.1487763502297432], [3.886078891542775, -1.344011323248565, 1.6240483735839435], [-0.6725216950875349, 0.8936702207929396, -0.40840969761306334], [-3.179459960139667, 0.06954049605125989, -1.0869832943923208], [0.9293198939139272, -1.3443582365011717, 2.896374409597008], [-0.09198274800394789, 1.801759023647342, -1.4939212125312005], [-0.8843122358038761, -0.36029629860905127, -1.5320946795649013], [-2.1396655409331617, -1.4604657657329496, 2.28304045181982], [0.21306674784436777, 0.47093907682914343, -0.830883258486799], [1.9823230352134298, 0.9823802759001098, -1.1649130201747402], [-1.019252818236536, -1.1647005358075186, -0.03636201612105885], [1.1856627690962735, 1.5323765465826444, 0.19469335470318969], [-0.3542144756492915, -0.574869950894429, -0.24269747603263064], [0.47220531020115764, 0.43222008870571865, -2.996632339600321], [-0.1876167579915804, -0.7272255786079411, 3.076470088272077], [-0.20706428129114174, 0.39949012424698144, 0.2629363951897008], [-2.2335749584137736, -1.0662205362238144, 3.22703043990335], [-0.14351541075396393, 1.2381117164747368, -1.067742618119626], [2.369144321116783, -0.30578755379323624, -2.13878958497033], [-1.2959291464372875E-4, 1.008888784814913, -2.250586717038471], [-0.9973756012440309, -2.1361790627444655, 1.149887339921216], [0.9599393248721192, 1.2486535429383205, 1.0601799092128017], [1.9897643244818415, 0.7194287032556074, 0.6312129995334017], [-1.0535408568410427, 0.3461895048333689, -0.5200576569825832], [-0.8593127995379115, -1.0568148506625175, -0.34501780532269005], [2.929313822932007, -1.6611594187815366, 1.447877151078987], [-1.559743665797649, -0.13568948141672435, -1.6843462333026316], [-1.203337999316581, 1.8724079075406799, 0.18444900635371622], [-3.818495853519348, 1.3230577627911253, 1.6768442342150134], [2.7600982111418126, 0.4212983922305308, -0.37351065804240324], [0.9951727020899789, -1.3950986361105475, -0.644356675391535], [1.8768093694331265, 1.3825620584444756, 1.2689783231254108], [-1.2890082270477856, -0.8200942563307332, -1.319775096138335], [-0.48127275534116315, -0.2565089599020317, 0.359102049736953], [0.42808184724368753, -0.7962006060574524, 2.599178162504575], [-0.8579294829431428, 0.16662330251009083, -1.6632495711284916], [0.39866316978108035, 0.8557092381264603, -0.8045655518609294], [2.055825280609457, 3.356407401047331, 2.8570778109079935], [-1.9099005573161403, -3.0416226520477423, -0.9800472842763303], [-0.11753464362468842, -0.046797296851935684, -1.7425582770900223], [-1.0908427043275695, 2.815222726981005, -1.2802703494977563], [0.21355849737993765, -1.351296501553304, 1.8686699172438437], [0.951804209098494, -1.6922862103716654, -0.689221231784886], [-0.2657325160057102, -0.9235394518423695, 0.20125174974371784], [0.5899866958767626, -0.7281579079743214, 0.8499678237958207], [-0.24846664342347874, 1.3225677478218183, -0.9805849998178705], [-1.1512836657629575, -0.6458484023777434, -0.672686478882523], [0.6858301547406563, 0.6321149739901789, 1.418649709546879], [0.6008927812555831, -0.12338403470520179, -0.8297471175845124], [-1.0729549897400406, 2.033917708707349, -1.1892403120137793], [-0.29083776081371976, 0.6807695576682573, -0.39702573922877715], [1.1662226177033301, -2.354318115983508, 1.2616237621701505], [0.434070870908375, -1.4406787010873996, 1.702528824154876], [0.16479680423511697, 0.2517480091515716, -0.4775521107069572], [-0.8484283962373789, 1.347879406015129, -1.5767510880066886], [0.28311894094322243, -2.187418150154463, -0.31116991290742796], [-0.22070360945893677, -0.10780372688907275, 0.38652077229828297], [-0.21128361372596974, 2.0694763170995274, 0.08849626981525135], [0.785736835075705, 1.6300456364383804, -0.5653385092790623], [-0.05248970968564455, -1.1324202576524727, 0.4538405898912947], [-0.8225443311772674, -0.34073169208673526, -0.18922817004993814], [0.408706308444042, 1.8033808431032778, 2.08714287448852], [-0.4335405272734526, -1.5968677202422146, -1.1866037712939692], [-0.05927186377410397, -0.12573003557595405, -1.0562511166270319], [1.185419929819449, -0.04871485985571878, 0.7922588042247096], [-1.3333871048874872, -0.1952627260790303, 0.023083651192601036], [-0.105288172166109, 0.1510781196607882, -0.25290192935805433], [3.729508267810093, -1.2020414110349635, 0.6311652989611682], [-0.52749027341968, 0.0010767059892838496, 0.23679821617205507], [-3.2661015449781705, 1.0429469933895679, -0.3969932161113453], [1.5332394932985034, 1.5139077522969993, -2.6153529929073587], [-0.16619876741721348, -1.8267584599133062, 0.58631375181479], [-1.2419451079160402, 0.145052670104577, 2.3030313280012766], [0.8360435931193225, 0.23564906602279567, 1.5611616737176783], [0.22460291441823513, -0.7742886977396867, -1.6265548218340262], [-1.026889246209539, 0.6685148470199284, 0.04939914624648534], [-1.563152088504509, 1.1915776400532165, 0.14143609944615299], [0.7367179924823898, -0.8767408540657365, -0.15751682962916708], [0.3961189947147766, -0.22388957404256277, 0.0014788434952897852], [-0.21768763236908795, -0.12975119381523054, -4.164676251879836], [1.175754059318697, -0.7241987604789484, 2.622477723832767], [-0.9648438109808452, 0.7359417740796825, 1.3398700462955735], [-0.3965799556991776, 0.858549590382177, 1.7587027525832029], [-0.15274980789678635, -0.45017198224497973, -0.19087730892451688], [0.5930959059032493, -0.24610242960696463, -1.552042191589782], [-0.8000816980709888, 0.18156528994142368, -0.12033510085635536], [0.8186068657601824, -0.09359242549604259, 0.3407377630686559], [0.17880169224284623, -0.4156536799690554, 0.07314839387836874], [0.37805825714251023, 0.601413151134493, 1.8507952119032876], [-0.3513663178453912, 0.019327838227412044, -0.08598548514951093], [-0.2574980963135263, -0.6057799217016788, -1.4807645274260943], [-2.3300558703793324, -0.1969964250589319, 1.4617493447675942], [-0.6714983009923453, 0.338740843658339, -1.9689408564941293], [3.2999342599386314, -0.2645330634348228, 0.23597429719711438], [-0.8493867440977046, 0.047498495263766816, 0.42793180726193514], [0.12730372081809083, -0.3792542405808715, -0.387769226366101], [0.8871699337222231, 0.4348037251545065, -0.22464974770733703], [-1.8127865286645748, 1.4087713546789058, -1.9263702639836395], [-0.6848197698924395, 0.4624960755438299, 2.3750722013206986], [2.627182734821244, -1.9785026530190994, -0.4838659319043977], [-0.4174606643735701, -1.0682196238419601, -2.0494334039301805], [0.032919899464539396, 0.8468542773536764, 1.1523764425086684], [0.13611618471743048, -0.18378380019184304, 0.8578080633047304], [-4.199181111267222, 2.804693909764394, 1.6985913587377908], [0.6567935154974823, -1.993658425742351, 0.18746671800982806], [3.677518980491333, -0.8036462317415218, -1.9722148503156043], [0.029969835892685853, 0.5407900602414863, 0.8724564753960448], [0.06060834707977096, -0.34754116559383746, -0.6563338554377786], [-0.14761288990881385, 0.054791912758255235, -0.6717888408414033], [2.5335595207740327, -1.0988737461254126, 1.0836572635829547], [-1.8292128711754982, -0.49862709080280926, -0.7443023834675021], [-0.8039497808375526, 1.6283717799945534, -0.3871217995084239], [-1.1900815766513504, 2.6467876700091755, 1.5498436288513877], [1.1676969990269084, -2.9607051358772485, -1.5770329550244313], [-0.10146301991455525, 0.25077578476114154, 0.23806358226093774], [-0.9574025217124331, -0.07777188025248347, -0.38968592208675257], [0.5176119185517066, 0.25016131466246205, 0.512451583919183], [0.4511997127558268, -0.1280959839587312, -0.18751571950675874], [-0.6991212687311474, 0.21748859089040487, 1.2178910102634286], [-0.6616329553713446, -0.487447811237561, 0.2874562238839367], [1.4359173166953736, 0.6331513773323412, -1.4131641437400368], [-0.7374465103128637, 0.2905172996966244, 0.2824706468024138], [0.6634932776884476, -0.23237463855975493, 0.13460971391798623], [0.048543137795678495, -0.3168714322140177, -0.3164369233651279]] | null | [] | null | null | null | -25.470837 | null | 5.7654 | 1.944615 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 12922257668566971865513241289240502725116259655043209367391001612057805460903928988369069238846100641705437579783768347075066489593628373830150016820929137 | PO_1292225766856697186551324 | null | null | null | [
"water_1k_test_4140",
"water_90k_test_4140",
"water_10k_test_4140"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:53 | 6269303700877234537246727573547050512064060976373912305256301833487594386920123038441271936298379399905836554885008186336370433040223400323593868587438215 | CO_6269303700877234537246727 | 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
]
]
| [
[
11.180937769470216,
12.160035769470214,
3.67053
],
[
11.239257769470214,
11.991151769470214,
4.64705
],
[
11.687870769470216,
11.436537769470215,
3.10832
],
[
11.242847769470215,
10.910387769470216,
6.254137769470215
],
[
11.798177769470215,
11.187787769470216,
7.031347769470215
],
[
11.477363769470214,
9.969737769470214,
5.919007769470215
],
[
6.534217769470215,
5.9916,
1.34655
],
[
7.219407769470215,
6.458867769470215,
0.726645
],
[
5.58097,
6.07516,
0.965961
],
[
3.43057,
12.136001769470214,
2.74152
],
[
2.83244,
0.201576,
3.34521
],
[
4.13946,
0.28227,
2.39456
],
[
2.79202,
5.25073,
5.31905
],
[
2.31941,
5.57917,
4.48093
],
[
3.7912,
5.49531,
5.18934
],
[
5.71811,
6.2358,
6.977277769470215
],
[
5.89474,
5.31798,
7.274417769470215
],
[
6.439947769470215,
6.675007769470215,
6.372837769470215
],
[
0.923332,
8.566427769470215,
10.976217769470214
],
[
1.1196,
8.839897769470214,
9.997787769470214
],
[
1.3133,
9.267787769470214,
11.627912769470214
],
[
2.37802,
10.776557769470214,
12.289760769470215
],
[
1.90656,
11.618750769470214,
0.173552
],
[
2.9251,
10.308667769470215,
0.581161
],
[
1.32071,
2.38555,
6.643787769470215
],
[
1.81191,
1.75847,
7.313927769470215
],
[
1.08561,
3.26048,
7.085977769470214
],
[
10.174097769470215,
8.377187769470215,
9.423107769470215
],
[
10.883577769470214,
8.371707769470214,
10.150407769470215
],
[
10.400477769470214,
7.6274777694702145,
8.765117769470216
],
[
9.934277769470215,
4.42617,
9.872377769470216
],
[
10.157657769470216,
4.91212,
10.763467769470214
],
[
8.973857769470214,
4.71643,
9.597047769470215
],
[
4.96839,
7.899327769470215,
10.955837769470214
],
[
5.93918,
7.829367769470215,
10.718287769470216
],
[
4.34911,
7.721197769470215,
10.209847769470215
],
[
3.70132,
7.957927769470214,
8.354067769470216
],
[
4.3133,
7.441227769470215,
7.727857769470215
],
[
2.75007,
7.868757769470215,
8.075067769470214
],
[
1.65997,
5.76514,
10.298907769470215
],
[
1.37272,
5.87377,
9.349057769470214
],
[
1.3615,
6.5145377694702145,
10.849607769470214
],
[
1.64767,
2.73925,
10.050277769470215
],
[
1.57311,
2.73503,
11.046127769470214
],
[
1.71687,
3.72405,
9.769997769470216
],
[
4.05777,
8.893037769470215,
1.13834
],
[
4.57689,
8.436487769470215,
1.89768
],
[
4.3907,
8.494657769470216,
0.219398
],
[
10.541967769470215,
6.28069,
7.709047769470215
],
[
10.304067769470215,
6.0985977694702145,
6.732147769470215
],
[
10.342317769470215,
5.53436,
8.352677769470215
],
[
2.89153,
6.07619,
2.37854
],
[
3.59122,
6.569737769470215,
2.96381
],
[
3.39276,
5.71807,
1.54682
],
[
10.373437769470215,
5.57395,
12.298050769470215
],
[
11.129147769470215,
5.91508,
0.424983
],
[
9.593457769470215,
6.24796,
12.328409769470214
],
[
7.696947769470214,
11.805811769470214,
7.531247769470215
],
[
8.417787769470216,
0.0432873,
7.641407769470215
],
[
6.800037769470215,
12.180985769470215,
7.115117769470215
],
[
9.430707769470215,
9.862007769470214,
2.60784
],
[
8.897977769470215,
10.390577769470216,
3.29292
],
[
10.442157769470215,
9.945797769470214,
2.7265
],
[
6.310517769470215,
3.02637,
7.072377769470215
],
[
7.017227769470215,
2.66217,
6.40116
],
[
5.37894,
3.02907,
6.591407769470215
],
[
3.2247,
10.202747769470214,
4.56934
],
[
3.32561,
10.871337769470214,
3.85703
],
[
2.84169,
10.666997769470214,
5.3856
],
[
12.255627769470214,
9.733787769470215,
2.25522
],
[
0.66707,
10.290347769470214,
2.12722
],
[
12.372130369470215,
8.774347769470214,
1.88013
],
[
1.11462,
4.98191,
7.504817769470215
],
[
0.243758,
5.4029,
7.193597769470215
],
[
1.78685,
5.07447,
6.752867769470215
],
[
3.23591,
2.84505,
0.792561
],
[
3.86936,
2.71193,
1.59675
],
[
2.28383,
2.81498,
1.06774
],
[
3.65939,
10.782277769470214,
9.562537769470214
],
[
3.5829,
10.549427769470215,
10.539777769470215
],
[
3.21028,
10.111497769470216,
8.961887769470215
],
[
4.15106,
5.30418,
12.413548269470216
],
[
3.84321,
4.32685,
0.116739
],
[
3.94014,
5.59214,
11.474445769470215
],
[
1.38032,
3.5793,
2.86768
],
[
1.7412,
4.49711,
2.89183
],
[
1.85638,
2.92914,
3.42053
],
[
0.00224685,
11.529232769470214,
8.583647769470215
],
[
0.782169,
12.157452769470215,
8.553917769470214
],
[
11.891975769470214,
11.751632769470215,
9.410917769470215
],
[
0.00932564,
8.194167769470216,
5.4273
],
[
11.974197769470216,
7.285967769470215,
5.54506
],
[
0.231531,
8.396007769470215,
4.48234
],
[
9.368757769470214,
1.78872,
2.75589
],
[
9.578907769470215,
2.05211,
1.81022
],
[
9.952047769470216,
1.04023,
3.16055
],
[
1.1875,
9.111867769470216,
7.889757769470215
],
[
0.651908,
8.714447769470215,
7.051097769470215
],
[
0.798215,
9.999497769470215,
8.179827769470215
],
[
12.433324699470214,
6.858867769470215,
1.90425
],
[
12.179355769470215,
6.184357769470215,
2.61583
],
[
0.999363,
6.739407769470215,
1.81179
],
[
7.2567477694702145,
3.96264,
9.321787769470214
],
[
6.9147577694702145,
3.62637,
8.415477769470215
],
[
7.280417769470215,
3.27237,
10.028147769470214
],
[
0.0299561,
2.47073,
0.38673
],
[
11.455420769470216,
2.58788,
0.214681
],
[
0.269745,
3.06352,
1.12619
],
[
8.027497769470216,
7.586197769470215,
12.234186769470215
],
[
8.185307769470214,
8.618937769470215,
12.220568769470216
],
[
7.840717769470215,
7.171277769470215,
11.295937769470214
],
[
6.573827769470215,
4.5621,
3.60592
],
[
6.526327769470215,
5.11596,
2.72338
],
[
7.454257769470215,
4.77502,
4.08673
],
[
9.878447769470215,
2.98808,
0.315246
],
[
9.905537769470214,
3.99269,
0.0894205
],
[
8.926917769470215,
2.66858,
12.377932869470214
],
[
8.127757769470215,
11.375797769470214,
4.44242
],
[
8.846417769470214,
11.350157769470215,
5.15768
],
[
7.3409477694702145,
10.790167769470216,
4.72541
],
[
2.37206,
0.595388,
8.523427769470215
],
[
2.21329,
1.34764,
9.234517769470216
],
[
3.00893,
12.295754769470214,
8.859807769470216
],
[
7.408077769470215,
6.7545877694702146,
9.794477769470214
],
[
7.239777769470215,
5.76865,
9.672917769470214
],
[
7.748247769470215,
7.1414377694702145,
8.953827769470214
],
[
7.4367877694702145,
8.000497769470215,
3.30748
],
[
7.4952277694702145,
7.3126777694702145,
2.54298
],
[
8.265477769470216,
8.630027769470214,
3.22774
],
[
7.6545277694702145,
2.02628,
11.562465769470215
],
[
7.701217769470214,
1.09407,
11.035137769470214
],
[
6.692537769470215,
2.13079,
11.896972769470215
],
[
8.140257769470214,
12.130075769470215,
10.362857769470214
],
[
8.071227769470216,
11.408987769470215,
11.077467769470214
],
[
7.524857769470215,
11.880572769470215,
9.539747769470214
],
[
6.17007,
9.873907769470215,
5.62292
],
[
6.34776,
9.506257769470215,
6.538157769470215
],
[
5.27725,
10.299517769470215,
5.50033
],
[
8.663967769470215,
2.58721,
5.45035
],
[
9.065417769470216,
2.33385,
4.55546
],
[
9.197197769470215,
2.24349,
6.236277769470215
],
[
3.99975,
2.46055,
5.59713
],
[
4.04804,
2.53025,
4.56584
],
[
3.25303,
3.04446,
5.93653
],
[
7.965407769470215,
7.225077769470214,
5.78312
],
[
8.163747769470215,
7.913317769470215,
6.549497769470215
],
[
7.667537769470215,
7.573527769470215,
4.88404
],
[
8.257547769470214,
10.370967769470216,
12.366966469470215
],
[
7.331897769470215,
10.444627769470214,
0.298313
],
[
8.944947769470215,
10.220807769470214,
0.67653
],
[
5.82973,
11.337477769470215,
0.967073
],
[
6.35369,
12.127460769470215,
1.39066
],
[
5.5315,
10.600257769470215,
1.59773
],
[
8.236657769470215,
8.912317769470215,
7.788157769470215
],
[
8.984777769470215,
8.852567769470214,
8.534637769470216
],
[
8.113147769470215,
9.894317769470215,
7.733917769470215
],
[
4.98175,
1.26993,
11.063557769470215
],
[
3.97056,
1.40936,
10.804807769470216
],
[
5.15523,
0.439326,
11.616060769470215
],
[
4.87687,
2.56901,
2.87379
],
[
5.37798,
3.39398,
3.22911
],
[
5.55998,
1.85114,
2.59245
],
[
11.855543769470215,
5.10371,
4.17033
],
[
10.802747769470216,
5.19475,
4.17804
],
[
12.149912769470214,
4.19587,
3.84593
],
[
9.979347769470214,
1.61925,
7.787537769470215
],
[
10.870327769470215,
1.26027,
8.164907769470215
],
[
9.635997769470215,
2.33712,
8.420377769470214
],
[
6.928267769470215,
0.634945,
2.67399
],
[
7.187497769470215,
12.405977069470215,
3.39976
],
[
7.723067769470215,
1.23102,
2.51663
],
[
11.217127769470215,
12.141585769470215,
11.177637769470214
],
[
10.277417769470215,
11.807275769470214,
10.901437769470215
],
[
11.205647769470215,
0.717131,
11.176047769470214
],
[
9.253207769470215,
5.20779,
4.66944
],
[
9.036817769470215,
4.38207,
5.23819
],
[
8.668387769470215,
6.06703,
4.90706
],
[
0.479301,
0.0781951,
1.11661
],
[
0.573383,
1.05056,
0.839103
],
[
12.094179769470214,
12.059689769470214,
0.717787
],
[
1.49602,
0.864571,
4.40456
],
[
1.42028,
1.52477,
5.13972
],
[
0.700825,
0.869455,
3.77096
],
[
4.90301,
0.123717,
7.261457769470215
],
[
5.13157,
0.30148,
8.234977769470214
],
[
4.19269,
0.706825,
6.847687769470215
],
[
4.34971,
7.685287769470214,
3.90296
],
[
3.99996,
8.511797769470215,
4.33019
],
[
5.36391,
7.726987769470215,
3.96469
],
[
11.265957769470216,
2.22775,
10.191967769470214
],
[
12.220129769470216,
2.51452,
10.352647769470215
],
[
10.714587769470215,
3.07494,
10.164817769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7995168700369221514512902462765480177123872183749284741106629042340142496659525678837195113875052818451116321490644381077765003808990690123487391430101587 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.0194045927845512, -1.042634771462222, -3.8671200822878236], [0.21976737731846463, -0.6856220067890924, 2.45726896011018], [-1.2517584165491498, 1.873279527087854, 1.5032661882732914], [-1.3559364663069176, -1.4367325628389993, -2.9314690215138257], [1.2028826756725348, 0.609895180160725, 2.1336205775064916], [-0.054084209722937725, 0.7501305261112933, 0.485275266993112], [0.005752775739662419, 0.8126096029057454, -0.6297776459507418], [-0.9560538964429249, -0.36753811275721443, 0.549137660382333], [0.8897327553758545, -0.3947265716471268, -0.007352219290805238], [-0.15632171347393728, -2.5415862261562188, -0.5018750661303387], [-1.9538891577466595, 1.2747934565222294, 1.675226751174735], [1.9592056033428562, 1.3879131953659327, -1.112867359452432], [2.085239188014841, 0.6836185827552891, -1.0395862712549413], [-0.4091989252627434, -0.047924764922907204, 0.32109857019702936], [-1.6683318502791784, -0.5219916983658651, 0.8877466770046817], [-0.4823395135929285, 4.1221013229536885, -1.7812044134303995], [1.0459954935968487, -2.953888290463528, 0.6612209958838743], [-0.744063880606335, -1.244200044057983, 1.2124661542757926], [0.8346862950184991, 1.3694704195742333, -0.8720531887398896], [-0.3541151717307328, -0.5339211778398752, 1.5520291823428092], [-0.4575005247062946, -0.87049207910316, -0.8670966656432725], [0.24709763700037987, -0.5265405983906695, 0.10733496035648805], [-0.003980447969083091, -0.1596347350363305, 0.3340007077030353], [-0.2368107917774621, 0.3920978364755001, -0.4724134581527216], [1.1585905261459846, -1.9087860984921416, 0.7511886115317434], [-0.9667735159484695, 0.8604315947775678, -1.1798823270247158], [-0.26224517053388213, 0.9829787012608562, 0.48037078088438595], [0.8117379833585713, -0.5812358090797606, 0.2845625337156317], [-0.15567341933312867, 0.45297764317543576, 0.15496181352371932], [-0.2559070654087592, 0.11988498091109827, -0.2367058505185486], [-1.917125025801673, 2.4557035140577925, 0.7777968580066711], [0.1335698414432979, -0.8588965036347835, -1.2150116302667935], [1.6543122184582133, -1.229807480490466, 0.3178900562519839], [0.27686843141438267, 0.7843535184809362, 3.668945886736292], [1.116080643454701, -0.2794342885589744, -0.8812203714400195], [-1.4989688003566268, -0.34737204538319166, -2.732661709276287], [1.8991635921479653, -0.18028778188869984, 0.5631312737093526], [0.2762530940325717, -0.12123100433121196, 0.025995597670824423], [-1.926417964555873, 0.20211816559210286, -0.4991301150190889], [1.5531306319198355, -3.2779226140607407, -0.440202562648197], [-0.3871478180023694, 0.07816692771888925, -1.6693422351273952], [-1.082946091415111, 3.0617132657893227, 2.040756236199357], [0.19492795479026492, 1.2639654266252451, -1.1538811787418497], [-0.0762042659922673, -0.4849500358187933, 1.7317562656869836], [0.027731508222711372, -0.6675955269005208, -0.24227250729818753], [2.2596324801001884, -2.092194798729604, -2.1388372855425635], [-1.0069720890942615, 0.6481900668328381, -0.49125518418491865], [-1.3173293577074585, 1.4436404729815286, 2.4674638733211567], [0.5619474322348326, 1.2706998801414713, -1.2470403963136998], [-0.20024786951898743, -0.2741278167187904, 0.717655109251656], [-0.2661106514510514, -1.224360942424542, 0.5246022205917299], [1.7629437670963188, -0.541115291415805, -0.3973054380386912], [-1.3110545642509361, -0.049111641888387604, -0.4133766281072586], [-1.0326349969558362, 0.49008001554171376, 0.6996286293630847], [-1.9685028785127134, 0.8293264852657269, -0.5460327867715038], [1.017349131762857, 0.3833742690971409, 0.5965997297545762], [0.8088152392053606, -0.657045027605622, -0.03922426727584634], [-4.179259617736287, -0.550885235892339, -1.2786832213670811], [1.24063551038745, 1.5103302093794937, 0.038922496110235155], [2.9498814423959216, -1.0628684869205032, 1.3572894279920835], [0.04482292680303826, -0.8558046392709271, -0.5666741253015977], [0.08166381330516398, 0.7815738760444256, 0.37485407961312234], [-0.1847620955641937, 0.03742435122885347, -0.1116392865382047], [-0.9886594057722896, -0.4586410020242388, -3.0481706396906922], [-1.0542216740992831, 0.7381880373903104, 1.3224636738460365], [2.136599695063251, -0.31868058482636125, 1.2926378069531823], [-0.2182210114949706, -2.2239567884852556, 3.1302416424261033], [0.45270878540466564, 2.227534331402761, -3.0873458187412948], [-0.10352932197539343, -0.2793241436012718, 0.1672546846298349], [0.982419303641028, -0.7120264417281136, -0.30931089151502217], [-0.7882259376631576, -0.5412280382229021, -0.04399727326183451], [-0.2717675056763681, 1.333361086393542, 0.5606725260315032], [-0.9219740057899821, 0.31469368427077965, 0.1016872126040523], [-0.0766647933351026, -0.10714502535068593, 0.45254833802533506], [0.9730916735615676, 0.019539542039815234, -0.5150751153920207], [2.4580581877598595, 0.1192050309359893, -0.35331293483408005], [-0.4736840279403934, 0.09381878639336841, -0.6057235482981302], [-2.0223438153172606, -0.11411407895398716, 0.7462277520194688], [0.3777234858537448, 1.466861978827884, -0.42310407571034825], [-0.23178922244598127, -0.37109874365365564, 0.8861812309522942], [-0.19251994317560922, -0.9784211284047367, -0.41767575059018613], [-0.3325007415270774, -1.5685899537391177, 1.3530874412198857], [0.4386501258427824, 1.0011135915408673, -0.07791281376135491], [-0.20483232815218388, 0.527698421371244, -0.9486516349154313], [-3.5147949829405407, -0.6272234971284255, -2.5971530563924836], [1.516769786631004, 2.5715291762718273, 0.1657581875864031], [1.9663390070995796, -2.0935694424930573, 2.1600076667828825], [-1.126544414436448, -0.6218593509599957, 0.3973063053218227], [1.5774492509275595, 0.9640545833311651, -0.3037915016660509], [-0.09900774136923192, -0.31502021636979566, 0.13606371408797374], [-1.4509863611054739, -1.572288916295036, 2.8093989207528707], [0.8623179355886164, 1.4107140688935027, -0.5047848010365767], [0.5322733398899938, 0.329175578000843, -2.215292630001405], [-0.3083091794981206, -0.8333159876707029, 2.5778429974692676], [0.8630117620938296, 0.2687033943727201, -1.4395425601851128], [-0.12803874327205111, 0.5290253645624643, -1.0188061674238047], [-2.3070121575749374, -2.616489133809645, -3.776571386941838], [2.5191279294655975, 1.7898165349263588, 3.5525087899145382], [-0.41073531733022495, 0.7980392462962673, 0.20987211042942658], [1.0847934044852414, -0.6430817691882057, 0.20328726325338714], [-0.9088043114379034, -0.028046592184391334, 0.46508491569140675], [-0.020195901913746955, 0.6302546516730759, -0.540824751566747], [0.43935696159496834, 3.1170589388270518, -1.6456740784683086], [-0.2624216626511458, -0.5797007179369763, 0.1599846837798974], [-0.11571681818102973, -2.31710733322579, 1.8160084854981589], [-1.8754000343444122, -0.7108122453439905, -2.7297866656953094], [1.1060678597013422, -0.4043534144069605, 0.00481316119497739], [1.140169432432573, 2.0656559349051973, 2.793310818663239], [0.4633460130127161, 0.8040018178254437, -0.7859319737802963], [-0.39844851720603003, -2.1365910222319355, -0.44087470707512233], [0.22459640979474876, 1.270244556497425, 1.1277802928988592], [0.6402891175047223, 1.4844331350724094, -1.0375351466489047], [-0.00680023694175153, -1.0413728745058655, 1.2957860447205873], [-0.7421992218735745, -0.5390554939784532, -0.39372399234709365], [-5.093510467240114, -0.11440245059521642, -2.0705387389356353], [0.8143831969096967, -0.6365988277801194, 0.617345142260452], [4.122595674338653, 0.4402676088830607, 1.4767923706837487], [-0.06345954037463163, -0.3399090740364918, -0.21764513549564363], [0.17752114869916202, 0.24053360461949685, 0.22637390657279194], [-0.27000301814529765, -0.10244695262726079, 0.3287185197905338], [0.032367179924823894, 1.0042791749709026, 1.7899683094743744], [0.2781732588857493, -1.572445027258709, -1.4821391711895482], [-0.6857651085057925, 0.6915628962399807, -0.24324212983922303], [-0.47673252814767403, -0.45490734814306005, 2.4603564880583786], [-0.5209206036984422, -1.2181295131245955, -0.0966986000315691], [0.8238756107841453, 1.5230836078284444, -2.4065762610730372], [2.279085640740105, 0.3133264124139438, -1.3647393900918106], [-0.592631909427888, 0.6380732091036976, 0.8716932662403103], [-1.8546849767481393, -1.0052505320782013, 0.09436517476622383], [-0.8706742085607783, -3.623821145403486, -1.7829389796934325], [0.530733912331552, 3.7930324207780224, 2.055274555820944], [0.5073476226902082, 0.15843875159796916, -0.2797759981127919], [-2.54940478358684, -0.6184986288253691, -3.2906499940157463], [0.27315429140366304, -0.366740645917785, 0.5159727534331403], [2.407777448210188, 0.919606322840942, 2.632546880989674], [1.8438439376041824, -0.3767950592614564, -1.6652052945900613], [-0.184962437967574, -0.27791741036195194, 1.321023983847719], [-1.806633154846465, 0.6639486013324938, 0.26564231856003245], [-0.8617672108001034, 0.9310197688516998, 0.1494445918825768], [0.1354457748567682, -0.34812007708412473, -0.621586156773568], [0.7019095839989731, -0.6592652724223044, 0.6560259699260901], [0.6564899664014514, 0.1113274982524245, -1.9075372107827575], [0.359588161932168, -0.441408086201005, 1.494207415964601], [-0.7926447452182345, 0.3862597200756964, 0.47014984917946345], [0.8961723326273648, -0.7766477078574118, 2.7382556854745688], [-0.6648809306988741, -0.6523400166171448, -1.905403694279227], [-0.42111452820664924, 1.5777484636079324, -0.9422814403144423], [2.26703907804334, -0.8083902704709174, 0.299329763595964], [-1.7106682763441587, 0.4343874292513786, 0.609374810281815], [-0.6483288321338807, 0.2856167163619901, -0.5881784105475506], [1.0066945584921763, 1.1038606241316327, -0.6773828170396851], [-0.9314881017427187, -1.4515110674000413, 0.182156777037118], [-0.1651740723973267, 0.3134109725192667, 0.3334538856886141], [2.874228334833733, -1.3176285703878317, 2.9035685231729382], [-1.9732035530855334, -0.9250875522321265, -2.137276175905834], [-1.102850239283416, 2.5887707649263763, -0.9156168204359658], [-3.1305625371847645, 0.8530987159005954, -1.143048812429208], [3.4509759537078954, -0.6176660370191132, 1.1342892528008908], [-0.3214845111905542, -0.41245470613845653, 0.15849685956778078], [0.5790329099257085, -0.29099734090991874, -0.09861789760161523], [0.044370205008386635, -0.34718080945269225, -0.14857730875106026], [-0.39763760747806204, 0.5399618048508881, 0.5194982593627551], [-3.1333465160369327, 1.4495510075228137, 0.08412949924806552], [2.8593370834655936, -0.4570191825683029, 0.17784724715661226], [0.3214415806755442, -0.7446189418105055, -0.23889877591658817], [0.978624939940643, -0.18196120469096097, 0.4160985962155233], [-1.281033558653491, 0.35258658521143493, -0.6479645732186438], [-0.06743256440010893, -0.16498500467465607, -0.03596991741730022], [-1.2246644915205727, -0.7173602329869404, 0.0925976517441931], [-0.0013113928046722277, 0.03132414186670552, 0.044480783607654985], [1.1916817140289984, 0.9465528097371612, -0.140637765323592], [-2.041649537824819, -0.7601433098646517, -0.510300721753022], [1.5234305210810513, 0.3691187362644034, 0.5387822997920255], [0.26211117529006284, 0.22069406934449004, -0.24071616771868112], [-1.9693875073068605, 2.782335350633897, 0.7243028344547304], [-0.1840543925288762, 0.3090676185966318, -0.3046887060656048], [2.142991571742528, -3.2815131662252197, -0.24424167364829588], [-0.10181990692317433, -2.261063497267191, 0.4708350028533615], [-0.6366291826897225, 0.5574809241075223, -0.4534980130543457], [0.832505077942735, 0.797284709971848, 0.020812323399472345], [0.6728165713522505, -1.8339048729170027, -2.7394872275213222], [-0.48736108292440933, 1.7199395330200706, 2.389976461935811], [-0.1970354527998501, -0.05891541040705066, 0.2257577019078494], [1.5274894061365485, -1.2637963064145994, -0.22918997490082615], [-0.5790849469135995, 0.3626960710339576, -0.07886595792289158], [-0.5526024564927416, 0.8503711104519759, 0.09336953373124283], [1.7516647499709461, -1.7473500163916513, -0.7475590316263467], [-1.513257289948362, 2.068275129962377, 0.8532461540329533], [0.11650864768010435, -0.25170464499499573, -0.15606629859170565], [0.5512234763136303, -0.6297169361315356, 0.09306251550268597], [0.9048321546955576, -0.38279058754963025, -0.057415444231092794], [-1.095543378900389, 0.6825214695939207, -0.23657922718134716]] | null | [] | null | null | null | -25.480133 | null | 5.499461 | 1.92713 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:02 | 13076184816073488637445070534106624607691997172716737219239906338286668599866003211770497224645263105517748690991441879951980431310926189877119925697589500 | PO_1307618481607348863744507 | null | null | null | [
"water_90k_train_49195"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 1642357278422078695477023030953551994559369567830123498997455863458795128023629299154060437660449411715470961867522576402276101933665766132826577556233214 | CO_1642357278422078695477023 | 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
]
]
| [
[
4.11621032,
4.07650892,
4.55862162
],
[
3.68218039,
4.2710083,
3.08634302
],
[
2.7141384200000003,
3.25122425,
2.55470667
],
[
2.26521505,
2.3753065500000003,
3.202862
],
[
5.31109757,
4.24037254,
4.71425043
],
[
3.4474607,
3.77036274,
5.3617998700000005
],
[
3.31583594,
5.3125114700000005,
2.99285713
],
[
4.67687818,
3.9655473,
2.57900578
],
[
2.57771171,
3.27688897,
1.4041826300000002
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1542617733544531278448488657347318739788867789721498425823937945143642325794100889942356053655516649205546903421180608519705161971741226915472467835933652 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.8935332633022726, 0.19011707095267447, -1.757457314204405], [0.6397347221032678, -0.8926207769161655, 0.5679111782591272], [1.2180918354717492, 1.9512827180030143, -2.493769152525356], [-1.5916907034711585, -2.4627500477350854, 1.7664688180963402], [0.3248669391000437, -0.037732379920592474, 1.2006095167530102], [-0.5763616281689414, -0.03483382278259205, 0.4253590009799894], [0.45326519937176624, -0.17958908816355262, -0.5663858281999623], [-1.2883847376111086, 1.3061394499531023, 0.08061824178089605], [-0.07305489009789182, 0.159986876609193, 0.7766455390603578]] | null | [] | null | null | null | -7,263.634715 | null | 3.423307 | 1.70829 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 4695196192795685546191426779845153971037474635148476674514618310686701096633965196873376790669759051391841479714394312621638383953481638637088767231384982 | PO_4695196192795685546191426 | null | null | null | [
"malonaldehyde_10k_train_2266"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:35 | 5695812419765178013862951044283539587556458938664202339073310154346988807346155984269218286214535598837666482934929657039939245678269440253157806732131378 | CO_5695812419765178013862951 | 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
]
]
| [
[
11.396707769470215,
4.85839,
1.43068
],
[
11.509121769470214,
4.40983,
2.35167
],
[
11.865679769470216,
5.79191,
1.45941
],
[
0.896313,
4.32353,
5.90461
],
[
1.01649,
3.94537,
6.828767769470215
],
[
0.472968,
3.65624,
5.28258
],
[
8.478257769470215,
5.33323,
2.81102
],
[
9.206997769470215,
5.31905,
2.06367
],
[
8.429477769470214,
6.264357769470215,
3.24594
],
[
3.8311,
5.31271,
1.87239
],
[
3.80458,
5.95438,
2.61593
],
[
3.64876,
5.79482,
0.955555
],
[
3.56249,
6.765697769470215,
11.915148769470214
],
[
4.1305,
6.14046,
11.318747769470214
],
[
2.6329,
7.003597769470215,
11.615357769470215
],
[
5.34322,
4.34705,
5.06449
],
[
5.41381,
3.77034,
4.20255
],
[
6.20533,
4.69408,
5.43646
],
[
8.674737769470216,
7.6702477694702145,
11.889090769470215
],
[
9.240197769470214,
6.831467769470215,
11.732880769470215
],
[
8.893217769470215,
8.209447769470215,
0.247812
],
[
3.68398,
1.28535,
11.419437769470214
],
[
4.3497,
1.19332,
10.645097769470215
],
[
4.01355,
0.685385,
12.206248769470214
],
[
12.363327969470214,
3.16835,
3.4613
],
[
0.614339,
3.14495,
2.68669
],
[
11.926061769470214,
2.26661,
3.6105
],
[
5.0352,
5.54422,
9.995077769470214
],
[
5.66875,
4.7399,
10.029077769470215
],
[
4.99003,
5.92306,
9.040607769470215
],
[
1.30105,
1.02838,
8.952207769470215
],
[
0.702,
1.84036,
8.891717769470215
],
[
1.96791,
1.16745,
9.716477769470215
],
[
0.99213,
7.6726877694702145,
11.492246769470215
],
[
1.44013,
8.561827769470215,
11.605266769470214
],
[
0.286929,
7.719817769470215,
10.768367769470215
],
[
0.332382,
10.678797769470215,
8.086117769470214
],
[
12.050576769470215,
10.689317769470215,
7.302157769470215
],
[
0.454544,
11.646471769470216,
8.392497769470214
],
[
2.05099,
9.198757769470214,
6.5269477694702145
],
[
1.34511,
9.710277769470215,
7.078357769470215
],
[
2.24013,
9.808807769470215,
5.71662
],
[
10.351717769470214,
9.008937769470215,
1.6456
],
[
11.315497769470214,
8.630687769470214,
1.49229
],
[
9.907147769470214,
8.642617769470215,
2.4966
],
[
2.35752,
7.157627769470215,
8.401617769470214
],
[
2.09955,
7.866377769470215,
7.7097777694702145
],
[
3.15971,
7.550027769470215,
8.901867769470215
],
[
9.025757769470214,
1.8527,
8.141827769470215
],
[
9.220657769470215,
0.832703,
8.395787769470214
],
[
8.231637769470215,
2.21544,
8.683257769470215
],
[
6.837347769470215,
8.145037769470214,
9.818747769470214
],
[
6.0337,
7.493097769470215,
9.834177769470216
],
[
7.461227769470215,
8.161877769470216,
10.665227769470215
],
[
9.186457769470215,
4.99983,
10.001497769470214
],
[
8.555867769470215,
4.27552,
9.778807769470214
],
[
9.913507769470215,
4.72837,
10.654557769470214
],
[
10.377647769470215,
0.966603,
0.0295779
],
[
10.931847769470215,
1.61534,
11.892076769470215
],
[
10.540597769470216,
0.0851023,
12.011278769470215
],
[
7.854097769470215,
1.55901,
12.275264769470215
],
[
8.832057769470214,
1.37921,
12.351189269470215
],
[
7.373867769470215,
1.42995,
0.7229
],
[
2.41545,
9.882487769470215,
10.157187769470214
],
[
2.10418,
10.338517769470215,
11.002047769470215
],
[
2.12946,
10.426457769470215,
9.365097769470214
],
[
8.956147769470215,
11.589610769470214,
4.87156
],
[
8.495587769470214,
12.337787769470214,
5.38002
],
[
8.278297769470214,
10.862837769470215,
4.65618
],
[
1.17395,
12.210010769470214,
2.35852
],
[
2.0352,
0.270261,
2.58689
],
[
0.356286,
0.297204,
2.6986
],
[
3.05048,
5.65452,
4.81334
],
[
3.79366,
4.98137,
4.75903
],
[
2.13,
5.21992,
5.03026
],
[
6.12425,
3.67502,
2.44543
],
[
5.51349,
4.28549,
1.88811
],
[
7.033137769470215,
4.14124,
2.58709
],
[
11.408867769470215,
3.5029,
11.381857769470216
],
[
11.188977769470215,
4.00256,
12.217176769470214
],
[
12.406334769470215,
3.27108,
11.204467769470215
],
[
11.574133769470215,
2.86286,
8.045577769470214
],
[
10.514617769470215,
2.74024,
8.054087769470215
],
[
11.850543769470216,
3.81842,
8.367597769470215
],
[
4.73468,
9.190487769470215,
0.274023
],
[
5.15293,
9.764197769470215,
11.969810769470214
],
[
4.40294,
8.277967769470216,
12.412343369470214
],
[
9.656127769470215,
7.134207769470215,
5.99245
],
[
10.681447769470214,
7.068137769470215,
5.88398
],
[
9.401857769470215,
7.246627769470215,
6.988427769470215
],
[
2.44828,
7.930437769470215,
3.36419
],
[
1.9536,
8.643977769470215,
3.88986
],
[
2.92815,
7.2948477694702145,
4.06549
],
[
6.907347769470215,
1.02715,
2.53861
],
[
6.5933177694702145,
1.97957,
2.63303
],
[
7.189587769470215,
0.682592,
3.44479
],
[
4.89187,
12.316389769470215,
1.04949
],
[
5.68599,
0.0166805,
1.67359
],
[
4.53162,
11.372107769470215,
1.16893
],
[
1.60265,
2.97176,
11.330657769470214
],
[
1.76689,
3.54848,
10.502337769470214
],
[
2.39345,
2.36863,
11.597512769470216
],
[
7.065107769470215,
9.800187769470215,
3.77125
],
[
6.10181,
9.569747769470215,
3.56523
],
[
7.311447769470215,
10.378847769470216,
2.98258
],
[
7.026937769470215,
2.93555,
10.149027769470216
],
[
7.443297769470215,
2.46344,
10.966037769470216
],
[
6.08369,
2.58523,
9.999787769470215
],
[
8.621137769470215,
7.763407769470215,
3.58869
],
[
7.915127769470215,
8.434007769470215,
3.80912
],
[
9.110217769470214,
7.615777769470215,
4.45228
],
[
0.0657421,
7.077947769470215,
6.03324
],
[
0.447019,
6.15364,
6.1294
],
[
0.825667,
7.749617769470214,
6.05669
],
[
11.137297769470216,
0.727069,
2.86937
],
[
10.851297769470214,
0.668481,
1.88002
],
[
10.348237769470215,
0.537879,
3.48008
],
[
3.44093,
1.65917,
3.0896
],
[
4.18498,
1.22838,
2.53126
],
[
2.76246,
2.21479,
2.6151
],
[
11.318917769470215,
11.005097769470215,
5.93844
],
[
11.474913769470215,
11.997058769470215,
5.81527
],
[
10.333307769470215,
10.889007769470215,
5.68492
],
[
2.84921,
0.942856,
5.50907
],
[
3.17117,
1.40145,
4.64209
],
[
3.12952,
12.415111469470215,
5.46941
],
[
11.480091769470215,
8.851637769470216,
9.695077769470215
],
[
10.884607769470215,
8.380817769470216,
8.971957769470215
],
[
12.174239769470216,
9.375167769470215,
9.187857769470215
],
[
4.4221,
9.760577769470215,
2.88273
],
[
3.57864,
9.205357769470215,
3.1131
],
[
4.63874,
9.487017769470215,
1.95011
],
[
4.9959,
0.888728,
9.035637769470215
],
[
4.69732,
1.32123,
8.156847769470215
],
[
5.02083,
12.280864769470215,
8.979647769470215
],
[
7.683767769470215,
5.35283,
6.09277
],
[
8.249237769470215,
4.60148,
5.60965
],
[
8.258777769470214,
6.15177,
6.19899
],
[
1.00814,
10.192347769470215,
4.13984
],
[
0.210703,
10.331157769470215,
4.72172
],
[
1.05205,
10.896587769470216,
3.35632
],
[
12.205093769470215,
1.19239,
5.91842
],
[
12.032738769470216,
1.90134,
6.646777769470215
],
[
0.730778,
0.992587,
5.74496
],
[
5.18073,
10.580907769470215,
10.155107769470215
],
[
5.61188,
9.724107769470216,
9.819507769470215
],
[
4.13958,
10.411137769470216,
10.209767769470215
],
[
7.986277769470215,
10.580177769470215,
1.52411
],
[
8.963057769470215,
10.205647769470215,
1.61875
],
[
7.722507769470215,
10.842647769470215,
0.587298
],
[
1.08361,
10.985967769470214,
12.308127769470214
],
[
0.102858,
11.098857769470214,
12.074629769470215
],
[
1.24811,
11.563928769470214,
0.689382
],
[
5.25785,
6.21685,
7.344147769470215
],
[
4.74143,
6.515597769470215,
6.469067769470215
],
[
6.08034,
5.78205,
7.009417769470215
],
[
3.98053,
10.907457769470215,
5.19354
],
[
4.23121,
10.678237769470215,
4.27279
],
[
4.74456,
10.521947769470215,
5.77861
],
[
9.092817769470216,
11.763208769470214,
9.202027769470215
],
[
10.016497769470215,
11.431227769470215,
9.359667769470216
],
[
8.496867769470215,
11.693112769470215,
10.044277769470215
],
[
2.16156,
4.51003,
8.751847769470215
],
[
2.31795,
5.51805,
8.698857769470216
],
[
2.93009,
4.06347,
8.214867769470214
],
[
7.476837769470215,
11.411677769470215,
11.516792769470214
],
[
6.538257769470214,
11.197847769470215,
11.109917769470215
],
[
7.6009677694702145,
12.418011369470214,
11.682691769470214
],
[
9.500037769470214,
3.45907,
4.42098
],
[
10.495517769470215,
3.46843,
4.41443
],
[
9.109797769470216,
4.13885,
3.76725
],
[
4.08766,
3.01259,
7.268257769470215
],
[
3.62997,
2.39316,
6.574687769470215
],
[
4.90214,
3.42454,
6.853487769470215
],
[
9.237297769470215,
7.3483377694702146,
8.668517769470215
],
[
9.263267769470215,
6.424687769470215,
9.064097769470216
],
[
8.421247769470215,
7.835967769470215,
9.027337769470215
],
[
1.8368,
3.29153,
1.65937
],
[
2.47346,
4.03483,
1.87551
],
[
1.52731,
3.43474,
0.698074
],
[
0.1253,
7.666387769470215,
1.67595
],
[
0.849105,
7.868877769470215,
2.41167
],
[
0.536866,
7.432617769470215,
0.783633
],
[
6.13384,
9.861807769470214,
6.299577769470215
],
[
6.873167769470215,
9.669637769470215,
6.990117769470215
],
[
6.524007769470215,
9.552437769470215,
5.43947
],
[
8.022577769470214,
1.51885,
5.56264
],
[
8.243627769470216,
1.75129,
6.521647769470214
],
[
8.447167769470216,
2.26046,
4.97878
],
[
10.882077769470214,
10.896507769470215,
11.477030769470215
],
[
11.222007769470215,
10.128417769470214,
10.880477769470215
],
[
10.342657769470215,
10.476877769470216,
12.240636769470214
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8859483385177082559719880708508268625227994299676479633877524962958389915119470687618348575194005890911508528324643846344829140863207297257286630420227123 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.0729679989870133, 2.2525034127591224, 1.3488073989658516], [-0.0015696090114186497, 0.0509563531091233, -1.1223380912485927], [-1.1968160301675763, -2.0988555331796506, -0.25824265888193326], [0.3063994220425212, 1.290105340209154, -0.14458650542138685], [0.23992607278586953, -0.3477549508857563, 0.9636859880002705], [-0.44909221474624156, -0.7168832272646064, -0.9325982241510599], [1.7347180375811126, -0.8007495060822565, -1.8529374012381334], [-1.7577357318915618, 0.09642844133610169, 1.7049745625857526], [0.009223339282895615, -0.020835609951553563, -0.4139776553173996], [-0.4618065854542742, -0.735312993809333, -4.988786029109491], [-0.21610137152154418, 1.9507495928105698, 2.373840659273945], [0.5751344722495416, -1.1305555989197122, 2.400925911471207], [2.570601183321105, -0.5159077071982765, 1.4208135809600129], [-1.1693751918863928, 0.6233684236088345, -0.2729530817171512], [-1.3718511117702463, -0.18450147698317296, -1.134215533734712], [-2.0054881676562366, -1.9293407087090837, -1.8268798795517185], [0.5199535830068012, 1.2118764017463612, 1.360411647265543], [1.8606085205363971, 0.4508311174249323, 0.15088254731463122], [-0.9158943510380511, -1.595640514611119, -2.6094511311973885], [-0.24216453054831374, 0.8458352196741444, 0.4569151085925209], [1.0296472065677618, 0.8996804928943493, 2.0837561338599477], [1.2419017437594642, -1.4990685379167512, 1.3627446388893225], [-0.5720165893917397, 0.14311472594720326, -0.05225727780639812], [-0.6604317682341942, 1.2923342578571515, -1.2764152759781653], [0.6453974151493549, 0.8227134513879132, -0.5936553035230775], [-0.8246041286146192, -0.03577946204161918, 1.118552400379523], [-0.14453793756602193, -0.8017772365931037, -0.22843760678423558], [0.6826038614914147, -0.1799395677113959, -0.39576037313989454], [-0.45522390648606365, 0.5895747363892921, 0.04755400138418387], [-0.02923845602787795, -0.4520279681464251, 0.22140307330450484], [0.7263626318920822, -0.27638622199325946, 1.0368326473123763], [-0.5698353723159756, 0.2666323222546586, -0.4380126727411177], [-0.3326048155028594, -0.31753316924336483, -0.6405232839502318], [-0.1522775722316756, -1.3791362900749853, 0.5894056161786465], [0.5639812111782387, 1.299883957517003, -0.03912123403982217], [-0.4568934265142329, 0.1118387616584535, -0.5327980461845613], [-2.73244055207775, 0.6618497761542238, -2.5417119822102885], [2.712458348727609, -0.20344727699115198, 2.521981290968287], [0.3952053119357239, -0.1954955915998425, 0.09552863508715327], [-1.2136760142442582, 1.527537106708782, -0.37600886710273657], [0.7479753275294746, -0.7311456983623961, 0.024082371082698912], [0.36010939909420947, -0.9979176532012287, 0.7169829648247307], [0.569436422075478, -0.06450158105714876, -0.21908656006022414], [-1.8564108701798572, 0.3506083123884457, 0.8149295852825521], [0.5201400488800773, -0.030430840241243477, -0.6263995781534848], [1.1306640093111515, 1.4837566542298266, 0.12502189889907078], [-0.19709572897749056, -0.54910730547273, -0.03809142204945942], [-0.7799000196005987, -0.7751212895459426, -0.09051270309602732], [-0.10085939085501976, -3.4847436224334922, 1.363551212201633], [-0.9349659071001001, 3.966770914099075, -0.8761944656928812], [0.6363343064250069, -0.3127188805803165, -0.29133297948181563], [0.18355266923729388, -0.020912104323753324, 1.3754633460130128], [1.698777824611067, 0.6662469016310126, 0.6000688622806424], [-1.8576684307205562, -0.7020093215590976, -1.7718507648569937], [1.7533949798183213, 2.7026320308475262, 0.3257337648934196], [-1.830058472228727, -2.333507657242768, -0.30506857607720905], [0.157958276743109, -0.6367375930811621, 0.005277374491121622], [1.7393016289311776, 1.3266526513712613, -1.3364009137695074], [-0.9588031839698323, 0.25951149410334196, 1.3217958658347686], [-0.3071734722373997, -1.645648059974363, 0.0762480637904089], [-3.0425766634924103, 0.4275220159822935, -0.44986409673329136], [2.6110599414063516, -0.38474891286059465, 0.5197757899648403], [0.19213703767304469, 4.0077673877258617E-4, 0.19423456192661742], [1.1378060858991903, -0.5515270254096613, 0.1608216120018109], [-0.5378239519316997, 0.44883636622244427, 1.1386820418620223], [-0.505136050704841, 0.4116459646183174, -1.2025531080825584], [-0.14977372583098733, -0.9741020584097844, -0.16211343022620478], [-0.03384828269267128, 0.9130106346257587, 0.12617495182242205], [0.027951971594742876, -0.14318107310676428, -0.3064683710514767], [0.1428315580047631, 1.048974611153608, 0.4956739917399955], [-0.362679159012893, -0.3152804013092506, -0.11498092844393795], [0.3564494642792097, -0.693097987382765, -0.462869007290382], [-2.9481425397172307, 1.0824127122892284, 0.04017689106750411], [1.2085807258465984, -1.1130061247534748, 0.28241167154947067], [1.7555458419844827, 0.46541014686572546, -0.1005948694999072], [0.8818795066199722, 1.0325786235522876, -0.23772360727338324], [0.09267700815072687, -0.644282956325356, 0.576543807338256], [-0.8761467651206477, -0.3589684881346995, -0.1588585166336232], [0.5758673264956731, -1.6526817261709623, -2.845928886252348], [0.570381760688831, 0.9605290774015504, 2.070139788695138], [-1.2610730373816375, 0.6933321538282745, 1.0973950283861769], [-2.9614293172920645, 2.3611046064876247, 0.7014585967705844], [4.023022898009238, 0.12690390329446172, 0.05099017715125244], [-0.8255364579809995, -2.5450987228388606, -0.7339947234494278], [0.6957085096086297, 1.3127327571104208, -0.2958719057506075], [-0.6244265090292846, -1.0279213131360438, 0.682872719262185], [-0.12438271123114308, -0.28698485550195746, -0.37732627017951026], [0.7870681146825831, 0.24367230227245526, 0.7565050571279398], [-0.8019246747254615, 0.14336840626317188, 0.2631983146954188], [0.6168507908754877, 0.03573909001184709, -0.7332401871250084], [2.0856901752432293, -2.2322610244695262, 2.8861925056330042], [-0.6469411791234543, 0.6768320922511721, -0.10213993439870393], [-1.8751008216640388, 1.6252365514741212, -2.6799525769583687], [0.08241574778018883, -0.8954134598872879, -0.2595765403382057], [-0.4902057715957836, 1.3893485489485926, -0.21573711260630724], [0.3468672866006491, -0.33648720844109326, 0.4639791296987232], [-0.30672465321683984, -0.4205924237614763, 0.24776717957791064], [0.2321755970810719, 0.3360583369325583, -0.178254870228425], [-0.04239882708629294, 0.09399571215219779, -0.11199313805586343], [-0.37623132522597064, 0.22546976390818593, 0.2107966342476232], [0.5671944951805077, -0.22623644219644656, 0.06360264209133185], [-0.0564518926719779, 0.3152981806134467, -0.7212499978317922], [-1.1420861281532246, -0.14619661655504734, 1.4464504703276422], [-0.9749519958786705, -0.4779337152848244, 0.2884787506959947], [1.442816554006588, 0.6719839795459946, -1.2917445053277203], [0.18546806403324814, -0.21327229394653718, 0.24818477640573589], [-0.29450810302629776, 0.3400010060484326, -0.3921581126531405], [0.0850692005210637, -0.11728573336594318, -0.2226216061042856], [1.0665110760728727, -0.8649804948023722, -0.8008579164736961], [-1.718387096214656, 1.753733220239613, -0.4861208680463407], [1.2862112389486446, -0.7470473345787518, 1.4207441983094917], [-0.4847592335298597, 0.9517434992792877, -0.13432481140928304], [0.2521144362746373, -1.4119542837715715, 0.06009534910747892], [0.02112883837831931, 0.4165526189348722, 0.005249447974286789], [-0.3781562601363716, 0.033479774090089905, -1.1569470246117608], [0.26287915450302074, 0.22103014155795275, 0.9619861130624981], [-0.05025385377259489, -0.16765797128599008, 0.1918902956221282], [2.0650531731287933, -1.9918241219191934, 1.6947449580495149], [-0.8352196741443818, 0.7013805412887479, -0.3293312553229502], [-1.0603013288512142, 1.3467215830345542, -1.9062362860854827], [-1.0002679904876386, -0.4752494739927807, -0.18758466851571431], [0.9484651690421552, 0.9976531318461161, 0.11507676322997053], [0.32950211009985897, -0.39012563463443145, -0.056059013413400915], [-0.004609219566601273, 1.3726273301729537, -0.3800148478872115], [-0.4570018369056726, -0.33472488911785164, 0.535638398440278], [0.29929507227070334, -1.0527993297635958, 0.2535853484656894], [-2.064133853009386, -1.7389720613412012, -1.9483472185362691], [1.027283860034379, 0.8463252346434512, 2.473439454097306], [1.0601799092128017, 0.9053004875865766, -0.3599068884830004], [-1.7707363060329948, -0.7790197272221095, 1.8887561945697668], [1.005189822258995, 0.7965388464787437, 0.13194195100544134], [0.9834990711397661, -0.31517199091781106, -2.5662994589887824], [0.09596054208664852, -2.924023395829756, -0.3817017135780112], [0.041519315262622, -0.14027480733305234, 0.5464143913493711], [-0.010119979948414, 3.211401997873422, 0.17987365419340065], [0.15525148608964584, -5.243160171583295, -2.126547883568974], [-1.9522239741341478, 2.465989491997578, 1.7635075011318044], [1.6296987231857736, 2.278357122909631, 0.2299445112252456], [1.8649189177000345, 1.2975379566462508, -3.3391007661579186], [-1.7315871454763379, 0.43783487969915685, 1.1341808424094513], [-0.19318037928025908, -1.8409819032701777, 2.1861909445233674], [-1.7562526777366687, 0.5668128906026403, 0.27638231921916767], [0.4140908357660625, -0.7555814005928747, -0.3565166787219022], [1.4676902342184825, 0.07711621420505696, 0.19872101756595253], [-3.684929914850142, -0.971174977840916, 0.36731088457675715], [0.6694948769585422, -0.025269031227396436, -0.20491168455871767], [3.056383810946154, 0.7829181648982764, -0.1521665599908415], [2.9314473394355374, -1.0875383555964913, 1.8331460001769257], [-2.601671601507685, 0.9351480365577186, -0.6486930910491177], [0.06081649503133494, 0.27833717539760594, -1.4933011050921663], [0.08758215339463292, 0.4063212798323715, 0.20574124087401327], [-0.3847354699720561, -0.3289271013836635, -0.5116927111791061], [0.42488417433778597, -0.2596212054194788, 0.25048914768617536], [-3.800816286883383, 2.3308104067037516, -3.20987991597761], [1.2451583919183087, -0.9779224406041148, 3.756736621724055], [2.579009493281158, -1.224881312303452, -0.237056666545247], [0.49966349414497163, 0.4103372343728589, 4.009814175916241], [0.24444591882576802, -0.6827296175454847, -3.664197511591239], [-1.1081363299700093, 0.6391139488615174, -0.06253545019800073], [-2.493660160308614, 0.9600780901731618, 0.44226669650120637], [1.6699753518134024, -0.8010400459313146, 0.5773980812227998], [0.8676040262752097, -0.2504262696591404, -1.0305014804523054], [1.6152020856424747, -1.047955553474076, -1.0278432576542074], [-0.5468090051742112, 0.3609710448853712, 0.12038496963641755], [-1.3130276333751363, 0.19290891966009438, 0.9559801773767461], [-1.8515974487999403, 0.10652882068574342, -1.1100226707810579], [1.9500297478114108, 0.5399791505135183, 0.6447296071380871], [-0.2842980123605192, -0.42154166514892116, 0.020739948622147286], [-2.140649907287433, -0.0711761920373001, 0.3594012624173262], [1.9915552641484233, 0.016311557588467217, -0.0836008901794062], [0.009501260162390094, 0.2087173229398123, -0.23385422358212218], [-1.638094023898854, -1.7851678973414302, -0.778286872975978], [0.38008639874556166, 0.8235503796098266, 1.2479423707704769], [0.8832368047207955, 0.8061700256542349, -0.5341076437131513], [0.1709709928483833, 1.3829696815162884, -1.163074379935925], [0.16700013703073477, -1.5617123985061916, 0.8007495060822565], [-0.37788003045898355, 0.23621366734141294, 0.1566122533229953], [-0.9456855266056446, -0.5979440186084268, -0.6969834158119592], [1.3304296694090159, 1.1980215537203844, 0.6456532636731521], [-0.14175525963855107, -0.5418741641558821, -0.13487250070683576], [1.6472265152737233, 0.24822076865569379, 2.907722809372902], [-1.7217304726866522, -0.6552324058607525, -2.1812387578424075], [0.5963915818030122, 0.05198364997840464, -0.9451261289858165], [1.4774861971889617, -0.3326017800118991, 3.0612319236513312], [-1.578086704029224, 0.6038415439027394, -0.21078666049161077], [0.24475423797902215, -0.26655686862221667, -2.4264804089413423], [0.19437592907705462, 1.4316546201039697, -1.222843196944388], [0.13613222945536352, -0.2950410485106147, 0.9741454225663602], [-0.3382239429119551, -1.0815584384046846, 0.4201782960661771], [-0.08176094901589383, -1.2524348973917325, 0.40239335452973307], [-0.30078289648282, 0.5712403709890324, 0.08020157394542708], [0.32109076464884573, 0.4249938856539228, -0.4456404278828058]] | null | [] | null | null | null | -27.309327 | null | 5.660127 | 1.799071 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 7534024334825973789491453862057610342000328502150554156401271899182088196319929739887491687107195768284996164535087300614109224929337790625726070923666253 | PO_7534024334825973789491453 | null | null | null | [
"water_90k_train_65872"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 4639589267056492343180577368763936480362658668126553989819016937075591832709115211559345198882367829729672564359543324759553236736900895826312770469123915 | CO_4639589267056492343180577 | 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
]
]
| [
[
3.0362765,
3.23445647,
2.91096009
],
[
2.52021913,
3.8630336,
4.2800801
],
[
4.4612652100000005,
3.07751969,
2.89850504
],
[
2.63953932,
2.30441975,
2.5538593
],
[
2.7984372200000003,
3.96105792,
2.14839047
],
[
1.5423554300000002,
4.28621638,
4.36295468
],
[
2.56216071,
3.0804165500000003,
5.057507660000001
],
[
3.1805693600000002,
4.69863567,
4.76850604
],
[
4.57101454,
2.56489504,
3.73273688
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2667535798766147889718053919859506921940850104170577460377749590477837208775226264587322132379396530060603577516827852145598569704090494921387795036379959 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.15028189212775772, 2.256393365956188, 0.7647873620174219], [2.170244001045943, -0.44693570520742804, 1.0001126272087533], [-0.12305409285003113, -0.3043937560211131, 1.078912046302512], [-1.0904619611569903, -0.872345569102518, 0.4277258468217543], [0.019040059637423612, 0.4636205822071662, -0.6674330797093907], [-1.1593014536749389, 0.11662914021453115, -0.6546231741435145], [-0.12507707793666403, -0.1219251011729137, 0.03183616530503215], [-0.5235261405857283, -1.2463308120979057, -1.4742291320403875], [0.6821669710917186, 0.1588368290610966, -0.5058582708325745]] | null | [] | null | null | null | -4,214.907663 | null | 2.431036 | 1.39973 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 7607202415976417969141400809535676791435005943243243429958133630938586416275777676119504934254480226887488722518726863758575057352076531635091099138972517 | PO_7607202415976417969141400 | null | null | null | [
"ethanol_10k_train_5279"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 13397419900069033816712533182992118182739820996220861692082077496483207562263687335985163952684291167768576007801085583381419817102949929885163909627109982 | CO_1339741990006903381671253 | 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
]
]
| [
[
3.53216613,
3.00398173,
3.03190094
],
[
2.15733994,
3.47831445,
3.03857445
],
[
4.3626046899999995,
3.60154417,
4.0166873
],
[
3.7231980399999998,
1.89665921,
3.42599626
],
[
4.0187751899999995,
3.08313177,
2.0020058499999998
],
[
2.23636535,
4.51276764,
2.86338482
],
[
1.58613057,
2.8026504699999997,
2.3083859999999996
],
[
1.5063899699999999,
3.3628438,
3.98940933
],
[
4.51236648,
4.558298049999999,
3.94624228
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1478042876578492831611345337634545059140090641877714620134846424663596817360805821957715846291518646095348708491777068382741673828609275149925239053263535 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.926278427589664, -2.886908717821628, 0.9884817129513991], [-2.953888224051322, -2.3766024797792937, 0.713406740793356], [0.7765452753385439, 0.44740470175000385, 0.9124352735627818], [-0.9778517913147665, 1.5435686208723827, -1.3413501116193391], [-0.6099045038078066, -0.0670231059082796, 0.7695343270229812], [-0.7257026501483922, 1.7033074432840194, -0.9746118151997439], [0.4212398946359405, 1.4863390427665983, 0.23303728205825366], [1.462239220429548, 0.0022543633809211584, -0.8252649161792535], [-0.3184216526080071, 0.1522048779515813, -0.4751424972680582]] | null | [] | null | null | null | -4,214.728808 | null | 4.227818 | 2.060122 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 8089879920788272724169254281464410996992226137673625334000191336300016085956206628005427982225210052642408761857092200633660432408932157234588802170671462 | PO_8089879920788272724169254 | null | null | null | [
"ethanol_10k_test_129"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 11464159064925302054315871233638939299413948087685580820027334938341553566220583747822633083568249740725093398148975161488811279381015954209960805652298320 | CO_1146415906492530205431587 | 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
]
]
| [
[
3.0348813800000003,
2.9790622,
3.1870876100000003
],
[
2.56538123,
4.05049783,
4.0325012000000005
],
[
4.47696301,
3.0563062700000003,
2.97509418
],
[
2.88960003,
1.96318579,
3.5980078900000003
],
[
2.37472512,
2.9377107000000002,
2.30413084
],
[
1.5325715400000002,
3.8948268400000003,
4.29399143
],
[
2.9358901200000003,
4.36122595,
4.98758265
],
[
2.24160192,
4.98897744,
3.3226253900000002
],
[
4.54897971,
3.8959030500000003,
2.5617015100000002
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10306075400678336943268072792175855959694579283086561842808483241031157328123514345932477672704095554400514084943320890789454546753844874624484060161475607 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.2302309307856023, -2.3573326218359343, 0.10004826244811478], [-3.2473960603230108, 3.739102435482808, -1.406599630602432], [-1.2274509512795029, -1.4830390670938902, 0.11565714738002439], [0.11990311607890888, 0.16171780782263365, 0.4109469705149753], [0.5497999468962538, 0.2181183920397285, -0.5937506228935862], [-1.1053618513155816, -0.8574696787670009, 0.30170777582205427], [1.3441800907568433, 0.11106718121707577, 0.39972805322039573], [1.5666784505076206, -1.3222002527913508, 1.5952682397448108], [0.7709493165917333, 1.7945367707449789, -0.9227571974699617]] | null | [] | null | null | null | -4,214.591906 | null | 5.1483 | 2.069902 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:38 | 2067164174424890582771579222754098618894038307732411370282108204528208385550173900888169899833811262348333155418553924709079452903133812938635818478628197 | PO_2067164174424890582771579 | null | null | null | [
"ethanol_10k_train_3942"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 5329915495478770090329352778761890708236314037792699782587890851916856228222447511391291260114264641185080674881731914602063578747217706001014889246198489 | CO_5329915495478770090329352 | 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
]
]
| [
[
-1.72788,
7.44326,
0.43867
],
[
4.03346,
4.26975,
-0.30769
],
[
7.72804,
6.98716,
-4.37471
],
[
1.14568,
9.72361,
-0.94168
],
[
-0.26653,
10.76665,
7.77415
],
[
0.68984,
0.03348,
3.80319
],
[
6.0254,
9.28626,
-1.51792
],
[
2.15727,
7.17897,
-2.82631
],
[
6.63794,
0.37113,
2.63926
],
[
10.23464,
4.2316,
-2.25065
],
[
7.0171,
1.99139,
-0.43279
],
[
-0.60697,
7.32419,
3.43544
],
[
5.92087,
7.60922,
1.78027
],
[
2.44521,
3.83026,
3.90955
],
[
8.75384,
3.2796,
2.72476
],
[
2.6226,
10.75081,
5.25598
],
[
7.22551,
9.4955,
5.03935
],
[
3.42397,
3.30209,
6.6992
],
[
10.10666,
3.70287,
5.50326
],
[
11.53824,
0.32262,
6.10609
],
[
0.10426,
11.14927,
3.16334
],
[
1.51799,
1.92218,
0.53565
],
[
5.93637,
11.07283,
-5.51962
],
[
-1.27761,
6.93929,
7.82817
],
[
4.74624,
7.07613,
6.90998
],
[
0.91519,
3.6322,
9.67406
],
[
7.26758,
3.3265,
7.8725
],
[
-2.5228,
9.12617,
-2.60742
],
[
3.61208,
9.45358,
-3.97412
],
[
1.62097,
5.38036,
0.98434
],
[
7.60584,
5.4087,
-0.39104
],
[
2.40405,
8.90178,
1.47025
],
[
8.31417,
9.00053,
0.38297
],
[
0.2702,
2.46288,
5.68203
],
[
6.03778,
2.25104,
4.54617
],
[
1.12937,
5.83138,
6.36548
],
[
7.04793,
5.65174,
4.82608
],
[
4.72615,
2.1874,
9.95929
],
[
10.91575,
1.83409,
8.70212
],
[
1.5769,
9.31468,
-3.67526
],
[
7.57059,
9.26119,
-4.79067
],
[
-1.79321,
7.22939,
-1.99855
],
[
4.51312,
7.67879,
-3.26106
],
[
4.5063,
1.80339,
-0.46857
],
[
10.88354,
2.03653,
-1.77668
],
[
1.73871,
5.2519,
-1.00165
],
[
8.02858,
5.67842,
-2.27682
],
[
-1.56288,
10.72266,
-1.87362
],
[
4.71274,
11.13752,
-3.10038
],
[
-0.40307,
5.55924,
1.58462
],
[
5.71586,
6.00215,
0.03302
],
[
2.48469,
3.64988,
1.6836
],
[
8.4521,
3.86122,
0.35533
],
[
3.31752,
9.09324,
-0.3707
],
[
8.28669,
9.00985,
-1.70129
],
[
4.84468,
1.29082,
3.33804
],
[
10.96209,
1.76247,
1.69439
],
[
2.82684,
6.76691,
1.88161
],
[
8.70552,
6.91401,
0.90742
],
[
0.46431,
9.12421,
1.57348
],
[
6.55414,
9.70648,
1.12421
],
[
2.09275,
1.63947,
5.05535
],
[
7.86566,
1.55366,
4.1398
],
[
0.10314,
4.44405,
5.1034
],
[
5.64436,
4.19504,
3.81664
],
[
-2.14841,
9.97082,
4.20184
],
[
3.70894,
9.57341,
2.81976
],
[
-0.16458,
2.42891,
7.58016
],
[
5.58067,
2.04286,
6.5136
],
[
0.03117,
7.37523,
5.68519
],
[
6.29877,
7.32349,
4.01687
],
[
3.07263,
5.75804,
5.81521
],
[
8.94672,
5.25443,
4.16919
],
[
3.82498,
0.36697,
9.24574
],
[
9.65545,
0.34365,
7.90975
],
[
0.59751,
5.69785,
8.32043
],
[
6.62919,
5.49641,
6.76392
],
[
-2.25468,
9.19353,
7.83119
],
[
4.00743,
9.53732,
6.46095
],
[
3.95544,
3.87242,
9.23491
],
[
10.0848,
3.53646,
7.73094
],
[
0.74075,
1.53691,
10.94329
],
[
6.77646,
1.77709,
9.66613
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1437471404803241136337290884332476053967505205431215080920009108364154548014258142006531272139543011878722241852479135888702264637347902328114144002230019 | 1 | VASP | DFT-PBE | null | [[-0.107437, -0.131207, -0.012073], [-0.06001, -0.115291, -0.131572], [0.299364, 0.015679, 0.241589], [-0.631812, 0.067676, -0.304373], [0.009355, 7.0E-6, 0.18333], [-0.207466, -0.04716, 0.028317], [-0.769668, 0.07952, 0.008038], [0.013652, -0.30293, 0.257913], [1.307529, -0.722578, -0.680633], [-0.814468, -0.218704, -0.513666], [-0.004618, -0.149343, 0.111548], [-0.107064, -0.051578, -0.22859], [-0.215492, -0.345045, -0.173966], [0.025716, 0.190383, 0.646204], [0.056946, -0.017804, -0.131813], [-0.530732, 0.279115, -0.563218], [0.205892, -0.392466, -0.013286], [0.305011, 0.024034, 0.175855], [-0.224194, -0.007935, -0.316741], [0.14052, -0.244878, -0.144545], [-0.172385, 0.124532, -0.158045], [-0.073082, -0.362603, 0.467769], [-0.227627, 0.030228, 0.153646], [-0.493613, 0.370832, -0.0729], [-0.051916, 0.323779, -0.209166], [0.085811, -0.005935, 0.041205], [0.198198, -0.109358, -0.033881], [0.03753, -1.060228, 0.155963], [0.65653, 0.002904, 0.178893], [-1.56087, -0.683782, -0.064433], [-1.135962, 2.806826, 0.658603], [2.619919, -0.797056, -0.21718], [1.172534, 0.237099, 0.290325], [1.27962, -0.447352, -0.52108], [0.546851, 0.166124, 0.805517], [-0.3701, 0.505312, -0.386633], [-0.428922, -0.503191, -1.389218], [0.381615, -2.014658, -0.171326], [-1.706978, 0.203565, -1.573723], [0.323514, 0.262424, 0.592397], [-0.241605, 0.16212, -0.59162], [-0.312808, 0.802738, 0.197005], [-0.246315, 0.768666, 0.257943], [-0.194906, 0.622043, 0.533613], [-0.13339, -0.405549, 0.949082], [0.240072, 0.459441, -0.603364], [0.708586, -0.45337, -1.358957], [0.95143, 0.667301, 0.626551], [-0.992462, -0.964383, -0.247445], [1.113741, 0.960587, 0.492806], [-0.259423, -0.429604, -0.115693], [0.176423, 0.544553, -0.003385], [0.773861, -2.063168, 0.705685], [-0.900522, 0.030358, -0.009311], [0.799701, 0.257367, 0.468117], [-2.55542, -0.395503, -0.932847], [-1.598239, -0.901161, -1.153742], [0.290051, 0.311223, 0.737819], [0.216811, 0.401438, -0.187681], [-1.435913, 0.639268, 0.0081], [0.373185, 0.155394, -0.540635], [0.06189, 0.727324, 0.765703], [1.259571, 0.463041, 0.418224], [0.096582, 0.522269, -0.344273], [0.759239, 0.598738, 0.174354], [-0.895346, -0.726542, -0.706388], [-0.725018, 0.212644, 0.444273], [0.188839, -0.590706, 1.836326], [-0.162615, 0.056859, -0.15405], [0.203216, 0.62715, 0.065188], [-0.07064, 0.314397, 0.782855], [-0.175342, -0.831435, 0.016153], [-0.092407, 0.094354, 0.221798], [0.207333, 0.615934, -0.456434], [0.792842, 0.136053, 0.678056], [0.689524, -0.387984, 0.376236], [0.043849, -0.185936, 0.800792], [-0.329977, 0.077338, -0.68426], [0.767334, -0.652025, 0.283535], [-0.075811, 0.08373, -0.210568], [0.232539, 0.093816, 1.044748], [0.898905, -0.322329, -1.331488], [-0.217385, 0.940557, -0.236608]] | null | [] | null | null | null | -358.289243 | null | 3.09878 | 0.935177 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:33 | 4324521904514065768449146357367261522790216814392072736092898238047295898223896589562240177310929873852192742572509064571048826298851004569419648546668559 | PO_4324521904514065768449146 | null | null | []
| [
"lips_2263",
"lips_20k_train_12594"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:29 | 5884508140094451408634408249820223196624438856897862816990794416908379173930764871229423024585549498038346180778873397570563892195246002691015336810359523 | CO_5884508140094451408634408 | 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
]
]
| [
[
29.958,
352.677,
39.355999999999995
],
[
29.50799999999998,
353.25,
38.12699999999998
],
[
28.085999999999984,
353.581,
37.988999999999976
],
[
27.248999999999995,
353.245,
39.099999999999994
],
[
27.774,
352.672,
40.309
],
[
29.137,
352.41499999999996,
40.40699999999998
],
[
31.075999999999993,
352.52,
39.492999999999995
],
[
30.218999999999994,
353.337,
37.31299999999999
],
[
27.611999999999995,
354.012,
37.121999999999986
],
[
26.177999999999997,
353.41499999999996,
39.05699999999999
],
[
27.09299999999999,
352.512,
41.17599999999999
],
[
29.49199999999999,
352.169,
41.447
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13341193876445150237476039374056946177575439484768995906194345908474717264945737450812483543978623134803724456624163757937649745772967121761361010307497599 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[2.431365814821175, 0.7039667795869302, -1.8709774107435564], [-2.089963626145464, -0.2840782428149929, 0.8242596437547809], [1.4767472719609098, -1.4952495433754311, 2.1434160201070918], [1.0512574738123859, -0.3135669794089639, 0.32979190408542386], [-1.1731551586867945, 0.7481212045521956, -1.0378444198136034], [-1.0113492670590254, 0.04488583605226595, 2.526275036295799], [-1.2353185444213748, 0.06324929359788937, -0.3156114085892252], [0.006644956835318545, 0.3289907426198542, -0.17492295923942738], [0.19569321073418983, 0.1785909424418877, -0.5054922959239427], [-0.18476981438406417, 0.1800977254632593, -0.14165821065613435], [0.4276597405435783, 0.012759698393618183, -0.611082629533072], [0.10519256287369062, -0.16776808155236742, -1.1661488986371513]] | null | [] | null | null | null | -6,353.997941 | null | 3.147644 | 1.538332 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:30 | 5287983639175722816157207719872473557512558646591553482024160002248140502371736713583616637219062564010935552138605600719338121031114789657605074500909133 | PO_5287983639175722816157207 | null | null | null | [
"benzene_10k_train_4665"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:44 | 5844037709766981413277759086111573280196061448636807146109357241032226447554055920464922035779986283046759338209371521525733095867624858194502604142301162 | CO_5844037709766981413277759 | 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
]
]
| [
[
6.32495,
6.36336,
7.952437769470214
],
[
6.16124,
6.820167769470215,
8.859327769470216
],
[
7.288097769470215,
6.179637769470215,
7.795617769470215
],
[
5.20995,
8.225107769470215,
6.429837769470215
],
[
5.57552,
7.309507769470215,
6.711557769470215
],
[
5.47024,
8.641587769470215,
5.48737
],
[
5.23393,
11.844094769470216,
7.587507769470215
],
[
5.27864,
11.377827769470215,
6.713457769470215
],
[
5.869777769470215,
0.208801,
7.652617769470215
],
[
1.15918,
2.06257,
10.948547769470215
],
[
1.2359,
2.58441,
11.834650769470215
],
[
1.97939,
2.04134,
10.346567769470216
],
[
11.898572769470215,
8.737387769470214,
12.352750069470215
],
[
12.158685769470214,
9.436437769470215,
0.610131
],
[
11.506027769470215,
9.149287769470215,
11.471742769470215
],
[
2.30876,
11.966830769470215,
4.53182
],
[
1.54461,
0.223515,
4.53368
],
[
1.95417,
11.081827769470214,
4.78168
],
[
8.595737769470215,
1.55299,
6.193737769470215
],
[
7.9509577694702145,
2.26803,
5.83849
],
[
8.583707769470214,
1.55599,
7.182937769470215
],
[
9.164177769470214,
6.638237769470215,
8.177607769470214
],
[
9.622717769470215,
5.74009,
8.474777769470215
],
[
9.012547769470215,
7.369047769470215,
8.934837769470215
],
[
7.292557769470215,
5.83364,
4.34448
],
[
7.507467769470215,
5.0182,
4.9266
],
[
7.969817769470215,
6.03992,
3.57733
],
[
10.514697769470216,
2.28123,
4.52162
],
[
9.700487769470215,
2.28581,
5.12801
],
[
11.000677769470215,
1.33894,
4.61439
],
[
7.933957769470215,
0.841345,
1.93673
],
[
7.368317769470215,
1.41276,
2.54641
],
[
7.400577769470215,
0.214041,
1.38439
],
[
4.63931,
4.30806,
6.902917769470215
],
[
5.21786,
4.91894,
7.451007769470215
],
[
4.17155,
3.70879,
7.571117769470215
],
[
1.47055,
6.296427769470215,
12.226870769470215
],
[
2.36711,
6.4540077694702145,
0.296641
],
[
0.781939,
7.017567769470215,
0.00250626
],
[
2.98678,
8.987687769470215,
10.392897769470215
],
[
2.55542,
8.956467769470216,
9.449127769470214
],
[
2.47598,
9.566017769470214,
11.033607769470215
],
[
4.69627,
5.53903,
3.13104
],
[
4.75236,
4.7056,
2.52602
],
[
5.54813,
5.64904,
3.71159
],
[
5.03476,
3.59567,
1.38829
],
[
5.77075,
3.46245,
0.681447
],
[
4.47918,
2.75557,
1.46274
],
[
12.302794769470214,
10.737497769470215,
6.729987769470215
],
[
11.462172769470214,
10.159937769470215,
6.787827769470215
],
[
0.58367,
10.493537769470215,
7.413697769470215
],
[
9.888007769470214,
11.298287769470214,
3.21976
],
[
9.414627769470215,
10.394967769470215,
3.27551
],
[
9.371387769470214,
11.949874769470215,
2.62647
],
[
1.20219,
6.3039,
8.060047769470215
],
[
0.949948,
5.77001,
7.230137769470215
],
[
0.392083,
6.549357769470215,
8.600757769470215
],
[
10.693067769470215,
0.670686,
0.354302
],
[
11.402817769470214,
1.38297,
0.580939
],
[
9.708747769470214,
1.06343,
0.411388
],
[
8.799247769470215,
8.419587769470215,
10.205927769470215
],
[
9.465207769470215,
9.086777769470215,
10.599027769470215
],
[
8.046377769470215,
8.900787769470215,
9.783997769470215
],
[
0.483073,
9.485987769470215,
4.23625
],
[
12.192159769470216,
8.816617769470215,
3.923
],
[
0.0685208,
10.227957769470216,
4.90581
],
[
5.90271,
1.6612,
3.45378
],
[
5.66864,
0.974568,
4.16788
],
[
5.07313,
1.79501,
2.88139
],
[
2.5583,
8.602887769470215,
7.527207769470214
],
[
1.95121,
7.742597769470215,
7.611767769470215
],
[
3.46684,
8.312247769470215,
7.067667769470215
],
[
2.0341,
2.8067,
4.41396
],
[
2.04112,
3.78972,
4.63997
],
[
2.22146,
2.16643,
5.18475
],
[
5.68671,
1.89008,
10.282367769470214
],
[
6.393817769470215,
1.15731,
10.184347769470214
],
[
6.0321077694702145,
2.7054,
10.780177769470214
],
[
3.45485,
2.99769,
9.179747769470215
],
[
4.32977,
2.56972,
9.483867769470216
],
[
3.27982,
3.86023,
9.686207769470215
],
[
7.3233077694702144,
6.804547769470215,
11.780989769470215
],
[
8.080287769470214,
7.437617769470215,
11.421937769470215
],
[
6.492617769470215,
7.041357769470215,
11.237187769470214
],
[
5.04637,
11.882020769470214,
4.60485
],
[
4.03802,
12.066209769470214,
4.57972
],
[
5.1985,
10.936167769470215,
4.27237
],
[
3.65871,
1.44161,
1.88857
],
[
3.95297,
0.83971,
1.13606
],
[
3.0194,
0.929689,
2.49241
],
[
9.367377769470215,
3.54056,
1.54923
],
[
10.409117769470214,
3.47903,
1.62798
],
[
8.884627769470214,
2.89405,
2.19332
],
[
11.839245769470216,
0.132602,
4.68244
],
[
11.161097769470215,
12.167638769470216,
4.06055
],
[
11.855186769470215,
12.053564769470215,
5.54355
],
[
8.150247769470216,
0.256436,
9.743287769470214
],
[
8.754087769470214,
11.874511769470216,
9.776577769470215
],
[
8.734957769470215,
1.076,
10.103527769470215
],
[
12.262730769470215,
3.29298,
6.821367769470215
],
[
0.513385,
2.63032,
7.164697769470215
],
[
11.828338769470214,
2.83564,
6.07051
],
[
11.703989769470216,
6.643067769470215,
10.060287769470214
],
[
11.185167769470215,
7.5016577694702145,
10.113847769470215
],
[
12.411179669470215,
6.618457769470215,
10.742857769470215
],
[
12.054396769470214,
2.98825,
1.98431
],
[
12.053920769470215,
2.74605,
2.96296
],
[
0.559327,
2.95984,
1.58611
],
[
6.772657769470215,
3.35394,
5.37863
],
[
5.93331,
3.80014,
5.81449
],
[
6.450917769470215,
2.83023,
4.56298
],
[
7.145957769470215,
11.297377769470215,
0.224036
],
[
6.286157769470215,
11.596587769470215,
12.222171769470215
],
[
7.074357769470215,
10.314647769470215,
0.526405
],
[
0.460698,
5.70961,
3.61424
],
[
0.248794,
5.07988,
2.8661
],
[
1.32362,
5.44862,
4.16957
],
[
0.355324,
12.130584769470214,
10.048397769470215
],
[
0.453201,
0.108216,
9.178907769470214
],
[
0.505699,
0.450557,
10.740267769470215
],
[
7.137427769470214,
3.82076,
12.044773769470215
],
[
7.247307769470215,
4.73285,
11.673400769470215
],
[
7.933107769470215,
3.64596,
0.282804
],
[
3.39546,
7.062377769470215,
1.34211
],
[
4.06377,
6.4518477694702145,
1.87312
],
[
3.00788,
7.774847769470215,
1.92966
],
[
7.091877769470215,
10.106757769470214,
8.839737769470215
],
[
6.27257,
10.669847769470215,
9.001127769470216
],
[
7.496827769470215,
10.386997769470215,
7.935197769470215
],
[
1.88152,
3.47531,
0.684053
],
[
1.88172,
4.40912,
0.339583
],
[
2.66094,
3.21818,
1.31722
],
[
9.561087769470214,
10.890737769470215,
11.232337769470215
],
[
8.710097769470215,
11.187547769470214,
11.696362769470214
],
[
10.368807769470216,
11.411687769470214,
11.601326769470214
],
[
2.85646,
5.65187,
5.05719
],
[
3.34078,
5.47581,
5.9447
],
[
3.52585,
5.6589,
4.27946
],
[
7.748007769470215,
10.886667769470215,
6.24692
],
[
7.600887769470215,
11.852986769470215,
5.94717
],
[
8.142947769470215,
10.298157769470215,
5.51831
],
[
2.82789,
5.43009,
10.206817769470215
],
[
2.19874,
5.67906,
9.422037769470215
],
[
2.42907,
5.84232,
11.051187769470214
],
[
8.926777769470215,
6.35665,
1.99263
],
[
8.586787769470215,
6.4823477694702145,
1.06863
],
[
9.255477769470215,
5.37296,
2.10799
],
[
10.245927769470214,
9.204797769470215,
7.337927769470215
],
[
9.904237769470214,
8.219167769470214,
7.327867769470215
],
[
9.390127769470215,
9.763697769470214,
7.319587769470215
],
[
8.433987769470214,
9.147747769470215,
3.79582
],
[
7.495687769470215,
8.787817769470214,
3.72423
],
[
9.139527769470215,
8.457517769470215,
3.60883
],
[
5.69176,
8.958587769470215,
1.04529
],
[
4.88143,
8.331907769470215,
0.992032
],
[
6.536907769470215,
8.381477769470216,
1.04074
],
[
1.75229,
1.48062,
7.459667769470215
],
[
2.38413,
2.11273,
8.038737769470215
],
[
2.15197,
0.582964,
7.389717769470215
],
[
4.55773,
12.405981269470216,
12.177933769470215
],
[
3.7386,
11.844295769470214,
12.328796769470214
],
[
4.46494,
0.649968,
11.440067769470215
],
[
2.70694,
11.366137769470214,
7.8298277694702145
],
[
2.61826,
10.332607769470215,
7.8386277694702144
],
[
3.70895,
11.678561769470214,
7.871407769470215
],
[
5.09185,
7.167467769470215,
10.385777769470215
],
[
4.39732,
7.925217769470215,
10.455467769470214
],
[
4.52174,
6.302397769470215,
10.391347769470215
],
[
0.321765,
10.578667769470215,
1.6658
],
[
11.813606769470216,
11.005797769470215,
1.8084
],
[
0.615065,
10.234687769470215,
2.56415
],
[
5.39323,
9.212427769470215,
3.68635
],
[
4.48861,
8.704947769470214,
3.93484
],
[
5.40759,
9.295707769470216,
2.67686
],
[
2.1285,
11.169827769470215,
12.094892769470215
],
[
1.48687,
11.401797769470214,
11.323367769470215
],
[
1.58381,
10.764347769470215,
0.417793
],
[
9.851887769470215,
2.18934,
10.603857769470215
],
[
10.681277769470215,
1.78747,
11.109577769470215
],
[
10.066907769470214,
2.97355,
9.986557769470215
],
[
10.807627769470216,
7.504107769470215,
3.33439
],
[
11.542939769470214,
6.883417769470215,
3.64468
],
[
10.159287769470215,
7.058827769470215,
2.66879
],
[
10.558747769470214,
4.36285,
8.967597769470215
],
[
10.909507769470215,
4.04182,
8.101387769470215
],
[
11.077507769470214,
5.16188,
9.263387769470215
],
[
2.9628,
8.354507769470214,
4.17556
],
[
2.0519,
8.812857769470215,
4.32378
],
[
2.91432,
7.447127769470215,
4.62784
],
[
11.751203769470214,
9.614317769470215,
9.774597769470216
],
[
12.023459769470215,
10.568287769470215,
9.743137769470215
],
[
11.161867769470215,
9.325537769470214,
8.997567769470216
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9746325252547097720947524641826415752284393122735673856375599068504867062892502779780979859139049865258161932516178685470609107063681834398273027889623771 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-2.4705947654259313, -0.09615871628220006, 1.0197124782962397], [-0.00935069981075882, -0.2308078915826703, -0.7192205553040434], [2.4504000777085686, -0.1229785798412178, -0.20741856645036624], [-0.531709605854508, 2.0917611571638455, -3.161316397028341], [0.6016603268269752, 0.5813702379651456, -0.5584826361244238], [-0.37022105312456094, -2.3070815402254587, 3.566823298000218], [0.6585541002544609, 2.5985060180776496, 2.5770537698195874], [0.3901663969416127, -1.0133249380326201, -2.2676982132232926], [-0.768642684553514, -1.235626950302942, -0.235942641362814], [-0.9079847288786203, -0.3047650269811782, 0.5398880857847091], [0.7915042679002903, -0.1742571286336995, -0.9595620567099094], [0.2031363559885033, 0.6016429811643449, 0.4672314414419102], [-0.9824019579783976, 0.36429967754413173, -1.9871884935812376], [-0.02858712639610902, 0.0037763415569119865, -0.2931659823802759], [1.400549510592129, -0.7233878507509804, 2.2518356047478547], [-0.3106122498538628, 3.891438701295548, -0.8454492786806196], [1.1522636957015713, -1.2058661296449515, -0.015354597381151856], [-0.84351090088168, -2.5459616695547194, 0.7287476605037527], [-0.6050167125459444, 0.4223222199672861, -1.9938318823686543], [0.011436515742056121, -0.22288092376060906, 0.0330815176760975], [0.14681455578625285, -0.21434945959588075, 2.3652155285310132], [0.503223691399847, 0.4704577346911518, 2.3694175153032107], [-1.3539633971827174, 2.567795522390649, -0.24662670225996638], [0.6897589473264263, -3.0657417959352173, -2.0655431880981], [0.9350743174915397, 0.6817972881791043, -1.5245363070737346], [0.12358047433449028, 0.2880819686633259, -0.6213433174967433], [-1.3191246337896976, -0.7483179043664235, 1.8393644202298993], [1.8953388735379775, -2.407196368512072, 0.040635857300702675], [-0.34536948863252, -0.19167694397177512, 0.21257326374253485], [-1.291809551562584, 3.324686520512113, -0.5102486847651311], [2.9883107579534203, 1.4146818892201911, 0.7607807629663165], [-1.1169045624296416, 0.09254388019003909, 0.6065041031164952], [-1.4325262396511438, -1.7384083273057156, -1.4755174644804194], [-0.4788920631451502, -0.5351787383805743, -0.23176754036769337], [1.1197622603479886, 1.4175742784637986, 0.2457182231797028], [-0.6089975421196052, -0.6005979049908675, 0.01697364153106695], [0.8714547633791432, 0.13912912631631896, 0.7537557696010324], [-1.6476644932551392, 0.296629911207553, -0.4664682322861757], [0.206317550514906, 0.014058529469413526, 0.1400497473604238], [-0.08645164983270108, -1.1941317888755327, -2.4485614374697535], [0.8984966514198292, 0.1094181744383908, 1.670547758680203], [-0.5146414738262624, 0.9220563976874763, 0.7449701914787699], [1.022639558865108, -0.018401536478795794, 0.835852790830389], [0.35939302322757677, 0.38190032141512853, 0.1672785349159516], [-0.8549590382176985, -0.18054623226189176, -0.9691932358854007], [1.0486320343166589, 0.7520949224041782, -0.9881867364656131], [-0.3340401690855193, 0.5222779017992656, 0.5191166547848878], [-0.6147389564502448, -0.9457158815152478, 0.2720216196339025], [0.7860403841717359, 0.5488124292080144, -0.3598201601698487], [-0.023371502463951376, -0.422435400415949, 0.6267508278217491], [-0.658042403206866, 0.07811315616473523, -0.4916194431001556], [0.5230801386959184, 0.536293197204573, -0.5006738789931884], [-0.3023266604569194, 0.042269558535540395, 0.25219943002152595], [-0.04760343652268032, -0.08885966144735678, 0.2096713343844805], [1.1209894659790847, -0.40590411664611203, -1.0397987556221628], [-0.018107961138777443, -0.03870138227585501, 0.17127107281188803], [-1.2069285514810595, 0.27642698430044077, 0.8896243449844149], [-2.513893875766895, 2.2723425143925637, 0.3139864148770279], [-1.050180134706416, -0.9068832793015942, 0.02496634941449716], [3.68665580828186, -1.4830801733872436, -0.028690593273698946], [2.860620662500238, -1.8078646968932184, 1.3009984163410018], [-0.3633118420573343, 0.304203894795087, 0.012477689141441737], [-2.544456933321538, 1.882581138673369, -1.4217459103263934], [-3.6354514121971233, 2.825898982329974, 2.759616869003821], [1.2875425185555227, 1.186699172438436, 0.6202939049076083], [2.253071483210266, -4.157863742881774, -3.3114734620034585], [-0.03516173963119652, 0.8063521551118534, 0.4039401539947928], [0.21145620306914154, -0.7291336014972776, 0.11980345629673571], [-0.06491657603557942, 0.10750104507617347, -0.38056990909138216], [1.0892425669499213, -3.900809695531584, -1.3298746082048454], [1.705616352103075, 2.670629283294566, 0.0114577208146217], [-2.6117234130019615, 1.5346488283872177, 1.593164421270639], [-0.11513703940761093, -1.1841840513570379, -0.7123473364867747], [0.256630379540444, 0.3807260200550551, 0.7470386617474367], [-0.07662186282009252, 0.7214408001207259, 0.07774282626757767], [-0.4311828180804249, -0.328664314594814, -0.34725366123573964], [0.10797805079850757, 0.3453798960300982, 0.08861595488740064], [0.6195610506614768, 0.02388779611214318, 0.30132971849724116], [-0.1148421631428953, -0.7325767155293983, -0.7613098056765416], [0.25521237162041444, -0.2537856908690697, 0.2487216246641446], [-0.25028707071653195, 0.7578580188131058, 0.33504361566868396], [2.4997831792171206, 2.0409296928256606, -0.7907193766662678], [-1.6933009316355399, -1.8636223294184173, 0.8808040755368917], [-0.704394350170768, -0.3991445119190721, 0.12550063918766793], [-0.8207924192516041, 0.21361226893409166, 0.3128082107428627], [0.1866566755649916, -0.01393116894155032, 0.18247723815421335], [0.5046026715789583, -0.5598355978095897, -0.16365719420030425], [-0.7230582831610042, 0.24127903447103535, 0.950919580304347], [0.6115777094358671, -0.7551607682740893, -1.1082577496084216], [-0.03662805522165155, 0.22644372286487904, 0.1613419818807208], [1.1688071214352493, -0.43397546976390816, 0.9820507083101334], [-2.177856353629493, -0.24324256348078882, -0.015476754210225962], [1.0185286368217195, 0.6555229457098105, -0.9221127710910247], [1.0796720975936362, 0.4147681838917769, -0.030189995715621327], [-1.1045197593115854, -0.7085659820333626, -1.1099272696365912], [0.30568868351624334, -0.5307729400724702, 1.2703139391479463], [2.9937616324350014, 3.4856629425529, 1.3182356685798933], [-0.7897046554023933, 0.05796443445334277, 0.05429799501485656], [-2.525389713675147, -2.932544452596906, -1.403398535679161], [1.3082705853987682, 0.8981584109985378, 2.2445721085214037], [0.4053351789118372, 0.1466250544220165, 0.48036210805307084], [-1.9161319866160866, -0.8842558624003275, -2.778254783500112], [-1.5331137372444332, -0.9385868141741817, -2.584321602461696], [-0.47137705481055936, 0.9276113461448398, 0.18332023735804742], [2.180250055072479, -0.13613830043728414, 2.2841332285655307], [0.28504387585362345, 0.15469989401800133, -1.0444040290505157], [-0.1290200741353621, -0.30677538928003356, 0.9423941871215392], [-0.5715092287598025, 0.2430348491707906, 0.15853848915809357], [-2.223865723756446, 0.9754897114202108, 0.9055736817730042], [1.9218387096214657, -0.879728644453811, -0.5199882743320619], [0.26724072137141747, -0.2537327865980472, -0.23913380964522915], [0.6778684955933344, -1.471779474183583, 0.44011583433504536], [-0.6623311182922155, 0.2425430996352207, -0.12887133507830698], [-0.2828205955459807, 1.3362057750649161, -0.34790195537654833], [2.869900592007465, 0.21636459195195948, 2.934625932112546], [-0.06224057393328511, -1.0625389193305268, -0.9221604716632582], [-2.918073833547552, 1.065197142128625, -2.000891567059199], [-0.1410211044677223, -0.024810628728233364, 4.9127686626320655], [0.42182223124196677, 1.3028197109171866, -4.056539054626695], [-0.3048686673153944, -1.3196666857468957, -1.0615111888196795], [2.7425704190538633, -2.726061684645446, 3.5200680643801614], [0.05295023702847984, 2.3699639036760662, -0.9832041948750505], [-2.7952405236308633, 0.3295975112443258, -2.5264738175895425], [2.5538235911419167, -2.0742593835698413, 0.2990171080270523], [-1.697841158829029, 1.3538679960382507, -0.931527129483637], [-0.5856242617252343, 0.8912244823620629, 1.013793270923639], [1.3743141958637533, -0.3075672187791082, -0.968430026729666], [-0.7707111548221809, 0.2887996454546558, 0.21296007201919123], [-0.603824198240109, -0.3635499112769356, 0.662231380732091], [0.7962960072019191, -2.9148822316235714, 1.6730021699423951], [0.3462931451675851, 2.1750506926990374, -0.4843906381989651], [-1.098288330011639, 0.8344217736633867, -1.151665270340825], [1.678179850237549, 0.2462086717905754, 0.31774478632745484], [-0.7037048600812124, 0.13517084610407742, 0.3299162377951581], [-0.953486738373636, -0.4070211773195054, -0.3288360366548543], [0.11732432746529567, -0.033707652732895874, 0.5094637935311086], [-0.19847037274094426, -0.11483305667001438, -0.6135681242226975], [0.03746398606796378, -0.17414655003443114, 0.05872504175968278], [0.22545111732085832, 0.3428448274366753, 0.4296195402358663], [0.2964521181655921, -0.5969596522541556, -0.11384565482478279], [-0.11379318419532604, 0.11503426635652622, -0.4560868532019226], [-0.719276928707592, 0.28947612629723873, -1.6486401867780953], [1.135056798372283, -0.39330379366987384, 0.7291336014972776], [-0.147607252568459, -0.08580075384249791, 0.3065481610995762], [1.2327172153967039, -2.853426548924309, 2.157696357237391], [-0.9730786643145948, 0.4161844572455434, -2.1727393831535458], [-0.768278425638277, 1.8723905618780496, -0.43960413728745057], [-2.463643491126826, -2.294072293252711, 0.14525908348987793], [1.3527882285395125, 1.6706605054873003, -0.006404105371431347], [0.7596923226362631, 0.37734448312527213, -0.08008449072267233], [-0.06422318317193194, 1.340052175753192, 0.36706761165836677], [-0.8506486410540611, -0.39083073582035444, -0.004997242039641777], [0.8971740446442664, -1.1220432149838773, -0.1580029418243821], [0.22682836293370662, -1.6302321023116564, 0.13248920666142827], [0.27730294026327246, 0.7083274791721955, -0.28964134373379263], [-0.480951860582502, 0.5120526336786855, -0.1817348437936352], [1.4056144440801857, 5.811404079352938, 2.4329720231807435], [-2.455217835504143, -2.4030073909868466, -2.089154971353638], [1.1013151481406316, -3.3098689882101526, -0.14994284604163305], [1.7771281827122718, 0.793199806422405, 0.7062503360722134], [-1.5840319298957697, -0.9599349884564615, -0.4299794627354457], [-0.12387144782511408, 0.0777007630356991, -0.5072739036240294], [1.2390613915037474, -0.6249251968299067, 0.25133908515506154], [0.5241295512850535, 1.4513853113459716, -0.20043780452478957], [-2.051710022150411, -1.143950786885985, -0.15906146088639805], [-2.257156386759709, -1.081411000272327, 0.1644733076270613], [0.8785881671358668, 0.11336864910244868, -0.17859224336658497], [1.1956625436026596, 1.0892035392090031, -0.14820481064607388], [-3.7374916090357027, 1.7544443924074564, -0.1210362992681865], [2.8624809848173416, -1.013129799328029, -0.8210872955163196], [0.7633912851921812, -0.617470898314522, 1.0855913049662367], [-3.450485938738588, -2.123755231885491, 1.6562375870101802], [3.005868904950973, 2.108092098530302, -0.5585433459436301], [0.5686255123475099, 0.31742909526758284, -0.8349724984518996], [-1.2199031071285469, -0.15725751197284363, -0.5934731740654591], [0.8097605778187136, -0.07667997078990413, 0.5216577943602313], [0.1793441778416098, 0.29207320563456507, 0.08678728840459798], [1.9052085555746356, -1.5352949543201975, 1.2715454811947], [-2.4302964547200148, 1.4657561928352005, -1.7045062296947338], [0.3895779453368788, 0.16493383496989658, 0.15359801079940955], [-0.6298990655891541, 1.1944179923089333, -0.08571315824621474], [0.6681939522612672, -0.886983467848947, -0.001422144860566891], [0.41986173772317364, 0.10888479531250814, 0.4374185837960289], [-2.0582753554559914, -0.5436781130694364, 1.361356985878896], [1.159115232440552, -1.2313338988019351, -2.469285167897341], [1.1152523880641025, 1.6202973740401343, 1.1672850395394379], [-1.1295538869028106, 0.14967962561121778, 0.1753564100028967], [0.672478330930959, -0.00359767689540392, -0.40888973882635776], [0.21186165793312556, -0.43723211792275285, 0.07888720635961374], [-0.7825322239047515, -3.2009252176447016, 0.33242875702716157], [0.6867277927817759, 2.633075923699899, -0.18627246913772977], [0.002679137330814743, 0.5047371004643434, -0.4336892663305077]] | null | [] | null | null | null | -26.143056 | null | 6.455039 | 1.893984 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:52 | 5369337883071658123246069140496508722856376393636554340299136655136123181927107371648817799999528177402187852641939038113884390492377420685624071462249621 | PO_5369337883071658123246069 | null | null | null | [
"water_90k_train_63707",
"water_10k_train_4669"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 5659242772504292178738889161679812981504506336355242321648592218040641744723537903773783812289263387655496149665677644068635908494339009213185575404059115 | CO_5659242772504292178738889 | 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
]
]
| [
[
3.53693941,
3.26799571,
4.75914963
],
[
2.28038253,
3.98094516,
4.69758508
],
[
2.22806398,
5.33674107,
4.58368079
],
[
3.38554835,
6.0155904,
4.71700111
],
[
4.62243791,
5.43531422,
4.77656742
],
[
5.891001810000001,
6.17965612,
4.73250229
],
[
7.091756950000001,
5.43153104,
4.53714099
],
[
7.1787303399999995,
4.07326639,
4.64149698
],
[
6.03539365,
3.3048925799999997,
4.80701554
],
[
4.71360817,
3.93739586,
4.81069369
],
[
3.55492019,
2.19098848,
4.50261373
],
[
1.3015046899999998,
3.55717253,
4.6760548
],
[
1.2858753900000002,
5.7511854,
4.41944627
],
[
3.34608894,
7.07362252,
4.44569932
],
[
5.92751514,
7.2687018000000005,
4.63788905
],
[
8.04957054,
5.9769734,
4.31779689
],
[
8.20815017,
3.69804365,
4.55840376
],
[
6.02213739,
2.18534437,
4.95901842
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13318484470462879081162904448238918434778256661314060595451399900264432730326979335101576131504336552723277824877452659213146066509174659850410797789777464 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-3.5051941598454843, -0.9878757174187746, -0.7204936885486537], [1.5593585044699771, -2.14761416787219, 1.6612477533464119E-4], [0.6433332573723402, -0.8007220971079577, 0.8132780045462982], [0.10721620960628817, 2.964868143107788, -1.2416508465984288], [3.202766389331203, -1.3761798548558315, 0.631753342739019], [0.2413732206060401, -1.9969652784499223, -0.9548939605589986], [-0.6140094735461299, 3.8264917912518883, 0.1794166773472584], [-0.10533822345072878, -1.9767654273624358, 0.05434599936341418], [-1.1072018377512736, -0.5770677458791041, 0.15284487323356108], [2.7016800833198906, 2.424992123052732, 0.01640797904101902], [-0.1675597647559552, 0.26357705692022554, 0.6766030121090071], [-0.43717777714249284, -1.3536700207974495, -0.15082388813218434], [-1.4754391231203805, 1.2137110525694996, -0.20859646223502332], [0.1739097179443482, 0.3131906911704506, 0.4654475687386928], [-0.21318442841271573, -0.09809057688009637, 0.14162595593898142], [-0.8922024227185684, -0.2151734137499935, 0.3351275294529351], [-0.44604971173893737, -0.5768677473534856, 0.11568114720309862], [0.324931604616895, 1.0987319001913227, -0.3005147846167389]] | null | [] | null | null | null | -10,489.801129 | null | 3.879592 | 1.959394 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:52 | 5431050339788473620991591770527787762605157500701765410627919898637198157426654274415374998973702686822389299904685541420828178361846128084626642302655712 | PO_5431050339788473620991591 | null | null | null | [
"naphthalene_10k_train_7913"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 10226517908693489426789293089228127380759681200664478782389372254617578997035135143753347302703082080259046248666182725147069316459216411090011474045314264 | CO_1022651790869348942678929 | 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
]
]
| [
[
6.734607030000001,
4.274911060000001,
4.43948444
],
[
5.20069634,
4.23178689,
4.19136631
],
[
4.42877262,
4.06983164,
5.370053980000001
],
[
3.0296095300000006,
4.02364919,
5.302682910000001
],
[
2.3311990200000006,
4.398766660000001,
4.154977280000001
],
[
3.0275494900000006,
4.366429920000001,
2.9333646600000005
],
[
4.42173551,
4.105173150000001,
3.0162552200000006
],
[
7.283430410000001,
4.265363430000001,
3.4515682500000007
],
[
6.99845687,
5.205072230000001,
4.95340306
],
[
6.95796039,
3.540654590000001,
5.162483300000001
],
[
4.788270110000001,
3.8782170800000006,
6.3490546100000005
],
[
2.506276540000001,
3.9308549800000008,
6.17679994
],
[
1.2695632400000005,
4.448010120000001,
4.08989761
],
[
2.4426237200000003,
4.139579490000001,
2.1003438800000005
],
[
4.810389600000001,
4.1186726700000005,
1.9855220600000005
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4885810323998355385094664298677100342832143059069569586575776926173221759187857927977893601741607444377771378801044554895457111743974583328309489608257195 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.3477796876587054, 1.382993691747702, -2.4880099214843123], [-0.21764704965902013, -0.882489810136834, 1.1913142923639417], [-1.3407095840596732, -0.1673691197825825, -1.3994794338170848], [0.9813337410716299, 1.7653627770585116, -1.6548640218350013], [0.9290332128220075, -0.9926355534348993, -0.7842383048601896], [1.3582737629816917, -1.0703498268528695, 3.349173234723334], [0.19352949439882206, 1.842269186531633, -1.8032936751289614], [-0.14365372299808882, -0.41138801292600297, 1.1007015092574213], [-0.11541597853783768, 0.41477952288711384, -0.176119320826862], [0.7325019377083567, -1.513790577612915, 0.48495798475208657], [1.0931829968381617, -0.00717130967637805, 0.8789983232216685], [-1.4164977439911466, -0.4472360923877845, 2.4586169642694156], [-1.017925955980139, 0.14250762004375306, 0.394850973765889], [-0.5760763376576078, 0.26950986312009684, -1.986294140817642], [0.8878509147215414, -0.3249923585785522, 0.4336855364162922]] | null | [] | null | null | null | -7,381.378329 | null | 3.769286 | 1.935319 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:27 | 6395255675512472680318589577423064107181271879723968389584523763123171559661523726618041337433330044638678701012945320965299211731788130998210729516353173 | PO_6395255675512472680318589 | null | null | null | [
"toluene_10k_test_220"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:38 | 4992545634918904531222612690843737160631042553012047059376357300835833097720858699034184309280561053330348135872204009527341339227076395518643593381693095 | CO_4992545634918904531222612 | 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
]
]
| [
[
4.88092,
9.511877769470214,
7.5141377694702145
],
[
5.64439,
10.202817769470215,
7.403197769470215
],
[
5.2666,
8.632777769470215,
7.804837769470215
],
[
4.82506,
0.730899,
5.26213
],
[
3.89644,
0.70008,
4.84281
],
[
4.81892,
1.00477,
6.23213
],
[
6.4571977694702145,
9.222527769470215,
2.07803
],
[
6.881177769470215,
10.051257769470215,
2.52589
],
[
6.227177769470215,
8.476597769470215,
2.70211
],
[
3.96265,
2.53272,
7.911017769470215
],
[
3.11717,
2.3575,
7.4462877694702145
],
[
4.42009,
1.65594,
8.206867769470215
],
[
6.14398,
4.46621,
6.984407769470215
],
[
6.665727769470215,
4.015,
6.286537769470215
],
[
5.69794,
3.81816,
7.606817769470215
],
[
1.77404,
9.612177769470215,
7.297337769470215
],
[
0.973505,
10.275717769470216,
7.339207769470215
],
[
2.67988,
10.080947769470214,
7.323257769470215
],
[
4.11678,
2.80038,
11.288107769470216
],
[
4.91605,
2.57192,
10.676957769470215
],
[
4.20347,
2.40858,
12.244896769470214
],
[
8.919317769470215,
8.989657769470215,
11.603535769470215
],
[
9.618197769470214,
9.780397769470214,
11.636325769470215
],
[
9.047187769470215,
8.441337769470215,
10.750027769470215
],
[
6.952907769470215,
12.021361769470214,
12.237134769470215
],
[
7.180537769470215,
11.444662769470215,
11.443096769470214
],
[
6.11008,
11.706797769470215,
0.278162
],
[
0.942821,
3.80647,
3.96811
],
[
0.202042,
3.47826,
3.31992
],
[
1.8271,
4.00762,
3.48137
],
[
12.144067769470215,
1.30629,
2.95256
],
[
11.635229769470214,
2.19034,
2.94997
],
[
11.705083769470216,
0.717065,
3.68669
],
[
10.727507769470215,
12.097883769470215,
4.56021
],
[
10.825217769470214,
11.133187769470215,
4.29837
],
[
9.925687769470215,
12.437926959470214,
4.01429
],
[
3.26548,
3.75768,
2.61265
],
[
3.87345,
4.50883,
2.96923
],
[
3.9044,
3.00327,
2.38201
],
[
10.333377769470214,
11.319227769470215,
11.532021769470214
],
[
10.417477769470215,
12.046016769470215,
12.226066769470215
],
[
11.226897769470215,
11.180907769470215,
11.050697769470215
],
[
2.2554,
0.307913,
10.406327769470215
],
[
2.41148,
1.33279,
10.293977769470215
],
[
2.61598,
0.0297055,
11.318347769470215
],
[
0.289627,
8.042907769470215,
4.87119
],
[
0.348571,
8.595587769470214,
5.75103
],
[
0.42841,
7.063457769470215,
5.18083
],
[
4.25098,
6.367657769470215,
3.26288
],
[
4.51734,
6.905477769470215,
4.08444
],
[
3.30017,
6.670807769470215,
2.99262
],
[
9.446207769470215,
6.12219,
7.737047769470215
],
[
9.281797769470215,
5.65411,
6.861317769470215
],
[
8.747997769470215,
6.787327769470215,
7.993677769470215
],
[
0.355706,
8.211887769470215,
0.287109
],
[
0.357345,
8.060227769470215,
11.738043769470215
],
[
11.862226769470215,
8.006577769470216,
0.689513
],
[
3.42607,
9.708517769470214,
10.501367769470214
],
[
3.26028,
8.783927769470214,
10.909147769470215
],
[
2.7784,
10.404627769470215,
10.910657769470214
],
[
0.20938,
10.875767769470215,
10.189627769470215
],
[
0.978204,
11.530901769470216,
10.357007769470215
],
[
0.472893,
9.891447769470215,
10.392047769470215
],
[
11.009267769470215,
3.8589,
6.392677769470215
],
[
11.679898769470215,
4.58835,
6.19244
],
[
10.212787769470214,
4.04333,
5.81418
],
[
7.096117769470215,
3.39591,
1.26372
],
[
7.201177769470215,
3.99675,
0.470762
],
[
7.902547769470215,
2.83435,
1.58575
],
[
8.374177769470215,
0.454523,
3.47122
],
[
7.431427769470215,
0.111118,
3.58625
],
[
8.662917769470216,
0.640286,
2.51945
],
[
6.5553577694702145,
1.99886,
9.526467769470216
],
[
6.3896777694702145,
1.02967,
9.348437769470214
],
[
7.524747769470215,
2.26345,
9.602627769470214
],
[
9.052567769470215,
1.03396,
0.682934
],
[
9.459677769470215,
1.72737,
0.0412142
],
[
8.408577769470215,
0.349406,
0.265413
],
[
1.64705,
10.526497769470215,
0.391892
],
[
0.991542,
11.259607769470215,
0.257589
],
[
1.14646,
9.644907769470215,
0.426319
],
[
0.617466,
5.53192,
5.97629
],
[
0.944878,
4.81451,
5.30934
],
[
1.14817,
5.43375,
6.838487769470214
],
[
1.77069,
7.127207769470215,
2.51873
],
[
1.10677,
7.383517769470215,
3.21881
],
[
1.39171,
7.197457769470215,
1.5792
],
[
6.23747,
11.207467769470215,
4.19743
],
[
5.91202,
10.329637769470216,
4.63957
],
[
5.9078,
12.032718769470215,
4.70542
],
[
9.800467769470215,
9.923187769470214,
6.667317769470215
],
[
10.511527769470215,
10.401217769470215,
7.219567769470215
],
[
10.121497769470215,
9.670567769470214,
5.73182
],
[
4.61268,
12.394088969470214,
8.737357769470215
],
[
3.88079,
12.382864269470215,
9.493557769470215
],
[
4.8516,
11.432287769470214,
8.470277769470215
],
[
12.423048369470214,
0.350647,
0.394996
],
[
12.169982769470215,
0.981015,
12.058938769470215
],
[
0.0562326,
0.797921,
1.29384
],
[
4.629,
1.77025,
1.31384
],
[
5.55096,
2.22101,
1.15586
],
[
4.7389,
0.752154,
1.27726
],
[
8.400207769470214,
11.654535769470215,
9.360847769470215
],
[
9.243137769470215,
11.541452769470215,
9.952227769470214
],
[
7.6898377694702145,
10.984847769470214,
9.609357769470215
],
[
3.11202,
7.1610277694702145,
9.005657769470215
],
[
4.08153,
7.260347769470215,
9.050977769470215
],
[
2.6423,
7.808487769470215,
8.366347769470215
],
[
11.994184769470214,
5.90331,
9.004117769470215
],
[
11.113807769470215,
6.01453,
8.436347769470215
],
[
0.291673,
5.36349,
8.562607769470215
],
[
2.53006,
9.869697769470214,
3.69183
],
[
1.70382,
9.283457769470214,
3.6994
],
[
2.36644,
10.878357769470215,
3.65063
],
[
11.430177769470214,
1.20033,
6.942067769470214
],
[
11.009907769470214,
0.788744,
6.15751
],
[
11.253427769470214,
2.23553,
6.896707769470215
],
[
4.93331,
8.664487769470215,
4.97879
],
[
4.81851,
8.841197769470215,
5.97219
],
[
4.21539,
9.170947769470216,
4.46227
],
[
7.867727769470215,
8.420017769470215,
8.053627769470214
],
[
8.503907769470215,
9.038527769470214,
7.528927769470215
],
[
7.289277769470215,
8.984537769470215,
8.707677769470216
],
[
2.42424,
4.83075,
12.393243869470215
],
[
2.94888,
4.28534,
11.707447769470214
],
[
2.61482,
4.6091,
0.915741
],
[
10.230037769470215,
7.766477769470215,
1.33734
],
[
10.061057769470215,
6.816587769470215,
1.46508
],
[
9.392127769470214,
8.274897769470215,
1.05359
],
[
2.09244,
4.78354,
8.264367769470216
],
[
2.58254,
5.541,
8.696217769470215
],
[
2.8067,
4.05825,
8.176917769470215
],
[
7.252727769470215,
5.01194,
11.349617769470214
],
[
7.051877769470215,
5.98808,
11.173267769470215
],
[
6.582417769470215,
4.43619,
10.871577769470214
],
[
6.415787769470215,
9.660497769470215,
10.193597769470214
],
[
5.46883,
9.939677769470215,
9.994717769470215
],
[
6.480337769470215,
8.989437769470214,
10.904067769470215
],
[
6.7200777694702145,
5.59439,
2.75507
],
[
5.70083,
5.68132,
2.62557
],
[
7.031877769470215,
4.76957,
2.2659
],
[
6.07298,
7.722867769470215,
11.981301769470214
],
[
5.0624,
7.6922077694702145,
12.261246769470215
],
[
6.515977769470215,
8.007057769470215,
0.402181
],
[
9.735847769470215,
5.07392,
0.788965
],
[
8.893547769470215,
5.0612,
0.224452
],
[
10.605307769470215,
5.1847,
0.237139
],
[
7.484457769470215,
2.42034,
5.23113
],
[
6.520877769470215,
2.08447,
5.41091
],
[
8.061527769470214,
1.70951,
4.78129
],
[
6.871387769470215,
11.192397769470215,
7.003867769470215
],
[
7.575547769470215,
11.315617769470215,
7.7322777694702145
],
[
7.323027769470215,
11.508471769470216,
6.17051
],
[
0.654065,
8.148397769470215,
9.967767769470214
],
[
1.50959,
7.797307769470215,
9.622417769470214
],
[
12.393414569470215,
7.436737769470215,
9.745537769470214
],
[
3.47384,
7.5729077694702145,
12.228676769470216
],
[
2.78437,
7.870887769470214,
0.430676
],
[
3.28935,
6.584987769470215,
12.017161769470215
],
[
5.81411,
6.801647769470215,
8.364817769470214
],
[
6.740757769470215,
7.1093177694702145,
8.101467769470215
],
[
5.50762,
6.0767,
7.712347769470215
],
[
1.58229,
2.12276,
6.3493477694702145
],
[
1.36587,
2.63439,
5.5166
],
[
0.843913,
1.48416,
6.5182677694702145
],
[
4.25885,
11.366227769470214,
1.37363
],
[
4.84056,
10.790147769470215,
2.03318
],
[
3.3687,
10.951887769470215,
1.06809
],
[
9.269307769470215,
2.4548,
8.922157769470214
],
[
9.651697769470214,
1.57598,
8.502807769470214
],
[
9.644427769470216,
3.23905,
8.484517769470216
],
[
8.866677769470215,
4.76609,
4.62091
],
[
8.158847769470215,
4.07672,
4.72039
],
[
8.475827769470214,
5.29916,
3.86829
],
[
11.999122769470215,
11.081677769470215,
7.737147769470215
],
[
11.673863769470215,
12.021826769470215,
7.523877769470215
],
[
12.374427469470215,
10.998627769470215,
8.676047769470214
],
[
12.155799769470216,
4.73461,
11.695769769470214
],
[
11.971249769470214,
5.02746,
10.704047769470215
],
[
0.690697,
4.63951,
11.920981769470215
],
[
10.524737769470216,
2.42708,
11.243527769470216
],
[
11.021457769470215,
3.3222,
11.446821769470215
],
[
10.168617769470215,
2.39342,
10.287047769470215
],
[
10.713817769470214,
3.54931,
2.80305
],
[
10.224257769470215,
3.85968,
1.96137
],
[
10.173387769470216,
3.87181,
3.61084
],
[
10.402947769470215,
9.542417769470216,
3.9675
],
[
9.737277769470214,
9.091747769470215,
3.37761
],
[
11.251937769470215,
8.976877769470214,
4.0757
],
[
2.59027,
0.454241,
3.45922
],
[
1.79695,
1.08359,
3.28121
],
[
3.13461,
0.362998,
2.61162
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7586794422737683962099290131498694134896561934768019352657187959707400659024556094302147814117603620387505368711431769777066060302769618968539477405116042 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.4228291469576575, 1.954799805034752, -0.23628825369072334], [-0.7148581211525151, -0.642474670996144, -0.3036080712837351], [0.35083207143637696, -1.3988279535760686, 0.5979440186084268], [0.7482571945472174, 0.1568598626570433, -0.5216144302036554], [-0.2600028099973461, 0.022183064388834252, -0.012568883962720703], [-0.4802927254025494, 0.11532784169654457, 0.6942384647007093], [0.9320171444529438, 2.2542466518534705, -0.9713787893768224], [-0.7368350757051446, -1.4404965716297813, -0.2148325363001355], [-0.2601038484821678, -0.9459110202198389, 1.292546742224373], [3.5464334715782644, -0.09635428862835703, 1.8555262413857103], [-3.2309418868264896, -0.7675889355487214, -1.8981445344684333], [-0.5858410825081134, 0.8646682728750261, -0.10186847477853925], [-1.2366329987355011, 2.30162632932822, 1.3052307580228026], [1.6838909096585855, -1.555255475592051, -2.093686525715812], [-0.6026316839342738, -0.9746527831982973, 0.7506378867432304], [-0.8344087644164139, 0.9110158834232707, -0.1028272562804308], [1.3219086126418658, -1.1246667464567148, 0.013919937624997181], [-0.38315701467269603, -0.22263981905004745, 0.020166544379745122], [0.7109770291389785, -0.6619018131421147, 0.43272918390391896], [-0.8369108762508392, 0.1520013425542876, 0.7371603068794633], [0.07090473241713544, 0.48659787376867475, -1.3933640698475143], [2.6108301113764996, 1.828228504821227, -0.7524374992411273], [-2.3353332882346103, -2.063687202196655, 0.07964694638282224], [-0.32492719158110916, 0.36586642452121637, 0.7432529708783671], [-0.6160702360571227, 0.45943456608957645, 0.9471078709413319], [0.04495735568842333, -0.6354800325404631, -0.47014984917946345], [0.3923766680022827, -0.10344085909597876, -0.36209330925755356], [-0.6775042366780974, -0.4896637196385858, -0.8634150487499848], [1.3735813416176217, 0.8334764350500337, 1.0852313824666573], [-0.5092252906699415, -0.43989034072085104, -0.039256053202616416], [-0.661940840883033, -0.7700693653048586, 1.6293474735175095], [-0.1495577723312397, 0.24648750331735797, -0.5594019562438315], [0.9869118302622838, 0.33451327203376163, -1.27796771278358], [-0.752242360536536, 2.0710981365554635, -0.4534763309760578], [0.3644080879355713, -1.7576359943314372, 0.031411173728953204], [0.1931981585844552, 0.16612201286007428, 0.746891223615079], [1.6001764053889505, 1.4495033069505803, 0.5999864703831483], [-1.2922822208692604, -0.11520815662439528, -0.21167259021045493], [-0.44254422710329167, -0.9499699052753364, -0.5387692905450527], [-0.07550089937260739, -0.8298034909880609, -1.031724349667744], [0.07439121060583195, 0.6124710110613291, 0.7140211929306016], [-0.05121176799135493, 0.024966045865401125, 0.03955760754744472], [1.0361431572228206, 2.317081314731845, 0.6415423416297638], [-0.5259378366142654, -2.250703800261226, -0.07230019097574557], [-0.28595755863267613, -0.044034566436489724, -0.23902496561222383], [0.3397811497745931, -0.27852147306305325, 2.8818604263910785], [0.0011032491895239134, -0.5876060036807496, -2.1180094811391936], [-0.3049458555140994, 0.9178283924213331, -0.8259744359624154], [-1.5752853795144255, 0.3109413838022733, 0.005236829004723224], [0.4549246938056904, 0.05289733275745734, 0.04058386367696826], [0.7732436215662092, -0.3893689301021833, -0.12634927573185686], [2.2194252341230816, -1.255474724767698, 0.6618237576602782], [-0.5217878868299587, -0.07266575081567979, -0.7443630932867082], [-1.4178344634032536, 1.4217025461698176, 0.07737639914451191], [-1.474355305084187, -0.39535491827591046, 2.2107133750669976], [0.08918966267889883, -0.22746624967693704, -1.6266979235507266], [1.259008903528628, 0.4338670593724686, -0.5305127551330152], [-1.2761767731169982, 1.4938561662963368, 0.7985075791872863], [0.4152052945900613, 0.281261220475514, -0.07887332982950948], [1.2570098159104826, -1.481952705316272, -0.7015930256559695], [0.6514337057447099, -1.200675440102825, 1.146509272123959], [-0.10058923215955234, -0.0700851498578523, -0.18920085063129538], [-0.31789352538451, 1.3435993637610948, -0.6710950143361901], [-0.04635107968077043, -0.8141880582051055, 0.6035206491440783], [1.137602274363284, 0.5363495706081215, 0.18923554195655606], [-1.439945846841268, 0.023311573199563583, -0.7426935732585388], [-0.2682706200900934, -2.186255990758231, 2.7292359409067966], [0.9672418488394884, 0.7752687276783004, -1.7418861326630968], [-0.7753424467444793, 1.0331727124973766, -1.3535254192013015], [1.1696180311632176, 0.6802578606206624, 1.2082641675035948], [-0.7412929110011396, -0.6652755445237141, -0.4974692678222347], [-0.21988576146591665, -0.04426352918321009, -1.1133833929156844], [-1.569387854220113, 1.925385897629368, 0.7172908503364192], [0.18372612586359716, -1.5386296579608785, -0.3478230326115803], [1.2461210761942922, -0.2254263997516101, -0.2801979313562747], [0.1076389430940846, 0.3130094204293745, 0.7927271371157285], [-0.3238803808413687, -0.9003569737369321, -0.1653579364212082], [0.1545368447892762, 0.7055565095670001, -0.328771857703122], [2.1687802356581725, -0.8663074379935924, -0.05531705269438851], [-1.6816619920105877, 2.1541274871512, -0.008899755946526791], [-0.24582576628801084, -0.8510519277102163, 0.19250129658828163], [0.5829053291079299, -0.4921571586416958, -0.5242769894174112], [-0.6202115130101142, 0.7177158190708621, 0.11159635602319462], [0.19948466036325288, 0.0031435631113261977, 0.3103043643421744], [1.5172598016003107, -0.6957605465965208, -1.1007947782617216], [-1.2973124630320565, 0.4767151824850437, 1.2428687644511052], [-0.4604362781064781, 0.16086671072464975, -0.04795208434154997], [0.05042340762480638, -1.303231670404657, 0.2732327805270653], [0.4325739402233774, 1.2958380817084783, -0.6118769221162402], [-0.6555879919446742, -0.2277168945019453, -0.03344889881060791], [-0.8095350842045191, -0.37535059920591557, 0.19005382359114192], [0.47537523004685067, -0.05005871506800367, -0.22790075852582684], [-0.014409041947015939, 0.27182127723052213, 0.10304060793078387], [-1.9837583887960895, -1.0693210734189862, 2.2643114725947204], [1.9911476410766105, 0.12604052293703696, -2.421588932079589], [-0.26834694100566686, 0.9632957105910881, 0.022768133589355314], [0.033443131377783326, -0.19218560552840958, -2.8408769620112646], [0.22417881296692355, -0.6034425936622417, 1.556968359776796], [-0.2865824361289338, 0.8047736998124934, 1.2176394981552887], [2.1342623670238137, 0.057390726661844575, -0.5203481968316412], [-1.404226791069759, -0.48571324497452784, 0.4658004242749079], [-0.37795765229925427, 0.3071739058789654, 0.14723692267130142], [1.8013644098225017, 0.24812666843592426, 0.4520583230560282], [-1.3171342190028672, 0.2391823775005941, -0.7214321272894106], [-0.6203719603894449, -0.7649220399193081, 0.4246265912477255], [-5.0154983495602, -0.525131263301955, -0.21265565564002892], [4.115058983925774, 0.6395952909995091, -0.09097713321295445], [0.8657914045303401, 0.04669669200867977, 0.08407746226017454], [-2.755553647532666, 0.44437419451079163, -0.559644795520656], [2.415569987146864, -0.5725282864393344, 1.196352033692215], [-0.024710327434073472, -0.18820694416257744, -0.38626622469918287], [1.1180840674885042, 0.4007711014322313, 0.14600711519081097], [-0.3931168941550321, 0.2578120528071353, 0.06672486136479143], [-0.36655938374329805, -0.4754316034503992, 0.018875896987578772], [0.4003929659868901, 4.2210539918440695, 2.4358297210990907], [-1.314870610029609, -1.9362703009299012, -2.8972893933007584], [0.7774152534288039, -2.3687670529545732, 0.21130356123799462], [-0.15821325798377486, 0.17877827559829526, -0.8094787108009707], [0.04851018103668087, 0.09252219811175116, 0.5329107929916584], [-0.25972137662116895, -0.16116462248032568, -0.19125544436985809], [-0.28445845973984973, 1.8897188788457502, 0.8166251238046671], [-0.24839726077295743, -0.625024934390031, 0.1741634620554957], [1.0249118406696813, -1.2428774372824203, -0.8975946769630521], [-0.5805116276649442, 0.812665976309294, -1.34152655707677], [0.24771210709905933, -0.35096389847236753, 0.5629231257577886], [0.4863376888292198, -0.6357532267268908, 0.8015777614728549], [0.9391332025470371, 4.280072608943771, -0.12465937455009687], [-0.9300007111721679, -4.093316195818654, 0.38196450036686075], [0.20877673183432116, -0.20768395508861032, -0.33106668886911483], [0.2880182233531594, -1.7023813860225183, -0.6132385566327212], [0.2646258627298951, 2.127141972514063, 0.8093703004095311], [-0.723236076202965, -0.38286257204954616, -0.31093704738661576], [0.7009208812290442, -0.09321038727660955, 0.8379125882677407], [-0.148014441998706, 0.7175163439506134, 0.06107624632922414], [-0.5120613065100007, -0.6053896442924964, -0.5973976302355715], [1.317689280207038, 3.628656248861691, -3.77940306636624], [-1.2670399453264714, -0.27036727706053465, 0.2966485577948806], [-0.15570290695960023, -2.9998716420965357, 3.02094228577673], [-0.7767344361705634, 0.3819163661530616, 0.04527825044708446], [0.9765694789189489, 0.6149167494922058, 0.6710256316856689], [0.3034632350007719, -0.8075186509237433, -0.5256993337530983], [-2.58790348179486, -0.28364798365344757, 1.822439389918354], [1.8554698679821617, -0.15761656718929148, -1.8191220319403032], [1.0954739962498676, 0.3395404787055973, 0.04992818895671043], [1.27954616808294, 0.05010728292336859, -0.24909325548599945], [-0.11218177213696828, 0.12720051412544037, -0.600884108424268], [-1.19399302357449, -0.29629904269287943, 0.5062418366975246], [-1.7451427808219413, -0.23126234794358497, 0.4141103496365216], [1.6854303372170272, 0.381113695614843, -0.48068733922738943], [-0.17137081037201243, -0.057616653917604635, -0.10938738588722198], [0.5444716771347741, 0.03963236735338145, 1.5109373075715553], [-0.38282701344115394, -0.08294695869824271, 0.44795173742829736], [0.10979153982650867, 0.13488681087850576, -1.6734574935864412], [-2.805283662293825, 0.288991315026721, 1.268653091951092], [2.812039797888339, -0.6052942431480296, -0.7769165656281818], [0.05485522442685595, 0.3466773515948469, -0.0741735225398213], [0.6055327460091967, -2.021112273270507, -1.3069956791954387], [-1.4064210173924958, 1.1354644214440959, 1.6166200935625041], [0.29829075840440716, 0.6696900156631334, -0.030923977429823783], [-1.3802594217302993, -0.3287662203627672, -0.3233626128118533], [0.7416138057598007, 0.5476372605648094, 0.10912026268271488], [0.32346104944728044, -0.1076836081753577, 0.32600392358888697], [2.0625727433726557, 0.7130758543172486, 0.4830029851885386], [-0.032618431848024244, 0.9822024828581488, -1.2779503671209496], [-1.7968675467855886, -1.5935677079267943, 0.8242919066872734], [1.598073243795023, -0.6395432540116182, 1.2640001179505058], [-2.2125867066310736, 1.1062239706650154, -1.988858013609407], [0.6440531262955042, -0.3373306412864931, 0.5925755360243394], [-0.13350089243434232, -5.464317370120015, 0.43190483128741236], [-1.152528217056684, 2.1890876701826323, 1.0446208498333949], [1.328421908959555, 3.3167985804309703, -1.8680628190517818], [1.0676645626377896, 0.4400594609314968, -0.18588696178577066], [-1.129215646481519, -2.3529174537261084, 1.347306999148328], [0.13384260198815984, 1.7759963782256427, -0.9714438356116861], [-0.4152820491472005, -0.3316573086816776, -1.7810699845450146], [0.17924617484774846, 0.5370130422037318, 0.09174381150121506], [0.009756891865404597, 0.08633326568524907, 1.1874753908411433], [-2.605422601051494, 0.5953638512921652, -2.8110554315340677], [1.0271060669924181, -0.522637824298845, 2.534678316013689], [1.3322032634129672, 0.19849465666862673, 0.08058101031546556], [1.4374177165128972, 1.839325392488981, 1.0275483813894917], [-0.9578751910191097, -1.9248438456721706, -0.4522838166702225], [-0.3122709288428882, 0.11915559579749287, 0.015322984911008078], [-0.8163475932025817, 0.05870292603982911, 0.6286718599580582], [0.5158036332224946, 0.1896214829500809, -0.17742965032878702], [0.49833655095375123, -0.07454428607854463, -0.22897922509986765], [1.7660139493818874, 0.15094499170010042, 1.1578316534059074], [-0.9897608553493157, -0.8061396707446319, -1.0848671235514205], [-0.40595181721834545, 0.13979866889384973, -0.09425069339286364], [-1.031056541656476, 0.7796571803237741, -0.13849340778091734], [0.5338257766954084, -0.7251874632488772, 0.46835023668156656], [0.42818505393633793, -0.23524274387568017, -0.22439693467449998]] | null | [] | null | null | null | -26.28479 | null | 5.482985 | 1.684905 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 11470582636805618348516096376225847659332203270415145587758612876694520396812085020515839880308541943302419220362520784605070016842299868800190688133136204 | PO_1147058263680561834851609 | null | null | null | [
"water_90k_val_3997"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:33 | 6091191935112494943331585490807457551618231049201166953888815548996927155425087097543006246874944183164082844380393428814822143668558448560722827768795894 | CO_6091191935112494943331585 | 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
]
]
| [
[
6.6188442300000006,
4.021383330000001,
4.2548794700000006
],
[
5.143220680000001,
4.12847331,
4.270003460000001
],
[
4.4292026700000005,
5.08269704,
5.049594470000001
],
[
3.0987506200000006,
5.295338460000001,
4.87731937
],
[
2.4436460900000005,
4.41174493,
4.075842150000001
],
[
3.0376355300000006,
3.317698740000001,
3.4615637900000005
],
[
4.386052970000001,
3.2123090500000004,
3.4680935900000005
],
[
7.0588371400000005,
2.9309365300000003,
4.258465490000001
],
[
6.914718130000001,
4.5582663100000005,
3.3472786100000005
],
[
7.0886986400000005,
4.6288322200000005,
5.12485044
],
[
4.99444522,
5.656713460000001,
5.818167240000001
],
[
2.4468989100000007,
6.1251996,
5.254012380000001
],
[
1.4340847300000008,
4.571426380000001,
3.9480396600000005
],
[
2.3751209700000007,
2.644134470000001,
2.9196024600000006
],
[
4.944557250000001,
2.4216834400000007,
3.0134394600000007
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11713389477524854644201302657064818151713922924548022329157123796583756715900584796867647770800303191343560582745475230249286189806988806473974442844975571 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.6713060749556776, -0.13777245644376326, 1.4120203306135732], [-1.6420994247525929, -0.7014563450401919, 0.3702527452459965], [3.0007989715108234, 0.2591298874658782, 0.6278078838190331], [-1.5357887317962313, 0.9777725355617067, 0.09884658398820168], [0.2261901178690118, -0.8157642014711345, -0.38490467001992096], [-1.5225582419328163, 0.13437035418291834, -0.6100047873499302], [1.866869145067879, 0.9320191789286029, 1.3775436720065046], [-0.8337895354670979, 1.8940470184578473, -0.06345013183773447], [0.5732178617589346, -0.19803539167728618, -0.24360756557165325], [-0.5637312064643623, -1.0214376934370375, -1.1204443942760038], [-0.15008506232662136, -0.10533899673930913, -0.6102716150486298], [1.0807917478220856, -0.5099308609081443, 0.2769965946007267], [-2.513964800315909, 0.15073155306712385, -0.39254729679928074], [0.1656610463444442, -0.23024534243301562, -0.13112372212042514], [0.17718203772678648, -0.6280892395141998, -0.6071136272504587]] | null | [] | null | null | null | -7,381.854226 | null | 3.0767 | 1.596671 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 11774255709785814690121844298601647549903635948485806065010370623445770126079661425811917523724705080770595888107614041429766624560186930520960307363831469 | PO_1177425570978581469012184 | null | null | null | [
"toluene_10k_test_1663"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 11304437392298527923889655319927861086267194283559936922555835017239457851665572729331489430663375463973917399769832793266834955458208225078764565441925122 | CO_1130443739229852792388965 | 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
]
]
| [
[
3.5836960399999995,
3.1994870399999997,
4.80473373
],
[
2.34682846,
3.80652314,
4.65091615
],
[
2.2349542799999997,
5.22066293,
4.54621981
],
[
3.3821532999999997,
6.02894066,
4.47858559
],
[
4.643890509999999,
5.384669779999999,
4.56211812
],
[
5.8226296,
6.16186764,
4.55679785
],
[
7.05618138,
5.60779819,
4.69797041
],
[
7.17835818,
4.19622275,
5.09575732
],
[
6.06532318,
3.4653661499999995,
4.94059822
],
[
4.75763954,
3.9849091999999997,
4.6735390599999995
],
[
3.6146648599999995,
2.08325091,
5.14346633
],
[
1.3582152699999996,
3.32748547,
4.888939779999999
],
[
1.24049451,
5.76999203,
4.45301207
],
[
3.30831375,
7.08206664,
4.52239945
],
[
5.75017298,
7.19704955,
4.26766901
],
[
8.02994293,
6.17973922,
4.66245358
],
[
8.085814639999999,
3.6570397999999997,
5.24780322
],
[
6.18838916,
2.46049191,
5.15837752
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1367852864342735026175523805039123065043696199415081626076637042439559803499031801079889077123591897932375343920967959725250642657219594099083775408430729 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.50977324197156, -1.679837616302668, 0.29506582478625804], [-1.384869790793963, 0.4900763871760047, 1.0276824239652878], [-0.07409495377489318, 1.466579188435473, -0.8318168678785214], [-0.7199266927285247, -2.5061215249699482, 0.4169699261139818], [-0.3769392212187756, 1.0049425916024444, -0.25745110208052546], [0.5348760569145882, 0.2023265084568778, -0.7281426321609399], [2.412782213063712, -1.0956919226019186, 1.4312494488849339], [-0.4252318652072893, 2.6224906671011756, -1.7929467824663103], [-1.453499284860012, 0.2559301132931954, 0.16501778349534182], [0.3205126371933504, -0.7652173588475021, 0.9149942546980726], [0.1788776813207161, 1.8803761379405146, -0.8311848725375663], [1.0768420615623584, -0.21088344537547288, -0.46461757485737526], [1.00950255798655, -1.035062369560617, 0.2836339090618945], [-0.029204884702730034, 1.2638806827209446, -0.20577248305328763], [-0.10941419340283741, 0.5870666721674099, 0.07349285821351817], [-1.194901191235063, -0.20008052501418008, -0.07879451912988086], [0.9813697653803991, 0.09851497375145919, 0.3127796942003042], [-0.23411327412608213, -2.388322393380548, 0.2701160087153282]] | null | [] | null | null | null | -10,490.077345 | null | 3.205142 | 1.6746 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:50 | 2864994940120540043568563250084684348347998902001559470854817266791203269839261493320626328227286022070214450653677397539645427414378207168919336870229959 | PO_2864994940120540043568563 | null | null | null | [
"naphthalene_10k_test_8561"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 9027918365085328608450258698543886938236653670145510546593098738547231036849158184072782341509478555556733170163986335436480414572407160910495143385874295 | CO_9027918365085328608450258 | 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
]
]
| [
[
4.09908,
8.602567769470214,
3.33287
],
[
4.8561,
8.497057769470215,
4.00236
],
[
3.35022,
9.183057769470215,
3.71051
],
[
9.357397769470214,
0.267578,
6.273137769470215
],
[
9.235137769470215,
1.24686,
6.13619
],
[
8.477907769470214,
12.307194769470215,
6.59781
],
[
2.58642,
4.73017,
0.811465
],
[
1.65933,
4.76257,
0.331715
],
[
2.61783,
5.51138,
1.54108
],
[
11.689389769470214,
11.241317769470214,
7.369537769470215
],
[
0.267682,
11.303577769470214,
7.470997769470215
],
[
11.249207769470214,
11.999353769470215,
6.880547769470215
],
[
10.409707769470215,
10.982327769470215,
9.761197769470215
],
[
11.056117769470214,
10.989627769470214,
8.965797769470214
],
[
9.787827769470216,
11.806302769470214,
9.833477769470214
],
[
8.207537769470214,
5.56455,
2.88417
],
[
7.582477769470215,
5.29396,
3.68373
],
[
9.081377769470215,
5.96162,
3.21445
],
[
6.449157769470215,
3.02129,
2.78946
],
[
7.047537769470215,
3.19554,
1.95996
],
[
6.62632,
3.60742,
3.63091
],
[
10.744167769470215,
1.61166,
11.076997769470214
],
[
11.517418769470215,
0.946832,
11.216407769470216
],
[
10.580617769470216,
2.17238,
11.911470769470215
],
[
12.410750069470215,
0.762402,
3.94476
],
[
0.38871,
1.15353,
4.82326
],
[
0.683769,
0.636178,
3.24335
],
[
4.70219,
0.387929,
7.691937769470215
],
[
4.86261,
0.0123219,
6.784937769470215
],
[
3.78752,
0.836694,
7.7520077694702145
],
[
3.85956,
2.61669,
11.053577769470214
],
[
4.3185,
1.82745,
10.698207769470216
],
[
3.98841,
2.71222,
12.064214769470215
],
[
7.924647769470215,
0.331419,
2.71494
],
[
7.197717769470215,
0.973395,
2.93223
],
[
8.833697769470215,
0.819325,
2.6638
],
[
3.7267,
0.0784497,
0.934855
],
[
3.99224,
1.05872,
0.850269
],
[
4.56727,
11.918732769470214,
0.821942
],
[
10.542957769470215,
9.962287769470215,
1.80433
],
[
10.694837769470215,
10.429207769470215,
2.72437
],
[
10.945787769470215,
9.057047769470215,
1.69762
],
[
0.688974,
7.629787769470215,
4.41555
],
[
0.7832,
8.635487769470215,
4.3069
],
[
1.04483,
7.320447769470215,
5.35819
],
[
6.28018,
9.585227769470215,
10.631367769470215
],
[
5.523,
9.810687769470215,
11.270917769470215
],
[
7.220607769470215,
9.611937769470215,
10.989917769470214
],
[
9.590137769470214,
6.949487769470215,
12.253553769470216
],
[
9.387987769470215,
7.956057769470215,
12.095902769470214
],
[
8.803337769470215,
6.611557769470215,
0.399748
],
[
1.88794,
11.302277769470216,
7.185947769470215
],
[
2.05922,
12.207234769470215,
7.663757769470215
],
[
2.49949,
10.590057769470215,
7.650247769470215
],
[
12.271123769470215,
7.717147769470214,
9.887567769470214
],
[
12.159814769470215,
8.389577769470215,
9.143247769470214
],
[
11.489380769470214,
7.013697769470215,
9.764237769470215
],
[
5.81342,
8.097137769470216,
8.031007769470214
],
[
6.20017,
8.638717769470215,
8.806277769470215
],
[
6.291357769470215,
7.217137769470215,
7.932627769470215
],
[
8.576997769470214,
4.10881,
9.137727769470215
],
[
8.860287769470215,
3.13173,
8.872257769470215
],
[
7.6984477694702145,
4.11309,
9.617227769470215
],
[
0.184851,
10.917127769470214,
12.004271769470215
],
[
11.963250769470214,
10.890207769470216,
11.274857769470215
],
[
12.414982869470215,
10.252727769470216,
0.24664
],
[
1.83162,
11.547679769470214,
2.31519
],
[
2.67208,
11.989161769470215,
1.99144
],
[
1.21284,
11.305497769470215,
1.54256
],
[
2.36217,
7.302687769470215,
6.991177769470215
],
[
2.66307,
7.9936577694702144,
7.643657769470215
],
[
2.11444,
6.453907769470215,
7.4412677694702145
],
[
5.33965,
0.248553,
10.286017769470215
],
[
6.30958,
0.433566,
10.604127769470214
],
[
5.13431,
0.357485,
9.309457769470214
],
[
6.260997769470215,
5.01941,
4.7148
],
[
6.548557769470215,
5.49828,
5.54929
],
[
5.27781,
5.27433,
4.52297
],
[
1.4961,
10.261107769470215,
4.62035
],
[
1.53998,
10.937487769470215,
3.88551
],
[
1.67445,
10.726457769470215,
5.51483
],
[
7.592717769470215,
6.00957,
7.567387769470215
],
[
8.273017769470215,
6.407547769470215,
6.910707769470215
],
[
8.035807769470214,
5.22999,
8.052097769470215
],
[
6.5488377694702145,
2.59516,
6.829487769470215
],
[
6.0317,
1.93642,
7.421807769470215
],
[
5.95949,
3.39295,
6.612377769470215
],
[
7.709537769470215,
0.276687,
11.401147769470215
],
[
8.606057769470215,
0.64543,
11.717869769470214
],
[
7.425347769470215,
11.842727769470216,
11.803600769470215
],
[
0.146246,
8.048777769470215,
0.712554
],
[
12.104319769470214,
7.696577769470215,
12.332329769470215
],
[
0.980177,
7.499687769470214,
1.01571
],
[
2.24575,
6.886067769470215,
2.39968
],
[
1.5657,
7.084737769470215,
3.12433
],
[
3.08733,
7.460617769470215,
2.55741
],
[
3.47124,
9.506917769470215,
8.379357769470214
],
[
4.28974,
8.963697769470215,
8.030237769470215
],
[
3.62912,
9.876717769470215,
9.342927769470215
],
[
3.10095,
3.65764,
6.528067769470215
],
[
3.70193,
4.13759,
7.230887769470215
],
[
3.56389,
3.68057,
5.64693
],
[
4.66166,
8.454917769470214,
0.597332
],
[
4.4262,
8.548957769470215,
1.57976
],
[
4.15363,
9.110717769470215,
0.0304665
],
[
3.64001,
10.728977769470214,
10.784877769470215
],
[
4.2891,
11.461324769470215,
10.415767769470214
],
[
2.82591,
11.078267769470214,
11.310187769470215
],
[
8.774137769470215,
8.727277769470215,
3.79891
],
[
8.224407769470215,
8.841517769470215,
2.94299
],
[
9.329037769470215,
9.546957769470215,
4.00648
],
[
9.532387769470215,
6.957727769470215,
6.01764
],
[
9.945447769470215,
7.589677769470215,
6.716967769470215
],
[
9.612727769470215,
7.168787769470215,
5.03594
],
[
6.423257769470215,
11.195157769470216,
1.1291
],
[
6.827837769470215,
10.260897769470215,
1.08904
],
[
7.055557769470215,
11.819509769470216,
1.67539
],
[
4.58648,
5.11683,
8.345407769470214
],
[
5.50173,
5.23249,
8.781737769470215
],
[
3.9394,
5.82553,
8.673797769470214
],
[
10.335137769470215,
2.35121,
3.66018
],
[
9.820437769470214,
2.81549,
4.42646
],
[
11.146667769470215,
1.92394,
4.07632
],
[
0.00838012,
4.59835,
12.270835769470215
],
[
11.864534769470215,
4.09486,
0.485143
],
[
12.012509769470215,
4.78062,
11.348537769470214
],
[
10.671047769470215,
4.50158,
6.848627769470215
],
[
10.413767769470216,
5.36485,
6.3616177694702145
],
[
11.531745769470215,
4.06997,
6.48583
],
[
10.685857769470214,
5.54594,
10.127147769470215
],
[
10.403737769470215,
6.00205,
10.980797769470215
],
[
9.917707769470216,
4.98404,
9.723487769470214
],
[
1.60052,
3.9552,
9.767837769470216
],
[
2.16779,
3.2601,
10.285567769470216
],
[
0.839541,
3.53223,
9.321397769470215
],
[
10.378287769470216,
3.07514,
0.888389
],
[
10.481197769470215,
2.93975,
1.88244
],
[
9.473267769470215,
3.56647,
0.798455
],
[
11.802674769470215,
2.78861,
8.740137769470214
],
[
11.350297769470215,
3.50351,
8.182667769470214
],
[
11.408587769470214,
2.70528,
9.696537769470215
],
[
6.338927769470215,
8.463937769470215,
4.88594
],
[
7.277387769470215,
8.624457769470215,
4.55583
],
[
6.3101677694702145,
8.261467769470215,
5.90704
],
[
6.01153,
11.617340769470214,
5.57157
],
[
5.98689,
10.611677769470216,
5.77279
],
[
6.44481,
11.899742769470215,
4.70333
],
[
7.135247769470215,
7.779037769470214,
1.63734
],
[
7.490507769470215,
6.868487769470215,
1.9796
],
[
6.2606177694702145,
7.717617769470215,
1.10547
],
[
8.709497769470214,
3.26281,
5.60655
],
[
9.323277769470215,
3.9053,
6.173207769470215
],
[
7.929047769470215,
2.87236,
6.20949
],
[
11.829386769470215,
8.536777769470214,
7.369597769470215
],
[
11.478599769470215,
9.478457769470214,
7.199147769470215
],
[
0.206084,
8.372107769470215,
6.768587769470215
],
[
8.845517769470215,
10.021187769470215,
11.904235769470215
],
[
9.461007769470214,
9.915537769470214,
11.128847769470214
],
[
9.443527769470215,
10.063937769470215,
0.296207
],
[
3.64223,
5.99953,
4.8025
],
[
3.35381,
6.753077769470215,
5.44708
],
[
2.91137,
5.877047769470215,
4.07147
],
[
10.932077769470215,
6.393127769470214,
3.01819
],
[
11.282137769470214,
6.39681,
2.09051
],
[
11.543678769470215,
6.986267769470214,
3.63383
],
[
0.694268,
2.14143,
6.05395
],
[
0.474206,
1.85535,
7.001017769470215
],
[
1.41894,
2.898,
6.06114
],
[
10.512507769470215,
11.369507769470214,
4.14165
],
[
9.811157769470215,
11.687674769470215,
4.79622
],
[
11.260447769470215,
12.060594769470216,
3.99183
],
[
4.29513,
2.67493,
1.21097
],
[
3.57185,
3.43378,
1.1618
],
[
5.13295,
2.92327,
1.80081
],
[
4.7543,
6.471137769470215,
11.250527769470215
],
[
3.80424,
6.4458677694702144,
10.880377769470215
],
[
4.71662,
7.018917769470215,
12.117836769470214
],
[
7.955207769470215,
3.98841,
0.710173
],
[
7.4128577694702145,
4.10157,
12.295628769470214
],
[
7.962267769470214,
4.85454,
1.25889
],
[
1.21674,
0.898661,
11.249877769470215
],
[
1.43554,
1.66151,
11.924747769470216
],
[
0.912514,
0.0491753,
11.756435769470215
],
[
6.3103077694702145,
4.27914,
10.888367769470214
],
[
5.96558,
5.23827,
11.022947769470214
],
[
5.5392,
3.66449,
10.682597769470215
],
[
2.43049,
6.448937769470215,
9.742967769470216
],
[
1.65693,
7.119917769470215,
9.880577769470214
],
[
2.01115,
5.5048,
9.732697769470215
],
[
2.18932,
1.207,
8.672047769470215
],
[
1.94054,
2.16738,
8.506717769470214
],
[
1.82935,
0.954529,
9.638917769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 111763277191055946892570207910659609775279629412029576964025320111689549593041566849418576639244807868490478344123898378572351158074775720643996679666316 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.0943725466728416, 0.3212564157269654, -0.557307467481219], [0.783577300078229, -0.0662253062810379, 0.297691899402095], [0.2745870431369284, 0.022620565364527775, -0.020317928650351338], [-0.6874216192869892, -1.73273195920994, 0.5580533309743232], [0.009993009697959977, 1.8530111203043123, -0.47218362812286974], [0.48382690416347934, -0.010423702501071094, -0.1293158176832092], [-1.8762846631385588, 3.2564920478809674, 2.4295636004738834], [1.8066244820151498, -0.3289570226517008, 0.6973303290645657], [-0.11781954613339161, -3.0720382714700274, -3.141863236388425], [0.3247242473283343, -1.4356484589246037, 1.2707389078823894], [-0.31854658958254195, 0.33279084773456974, -0.6579556748937144], [-0.31051337957686986, 1.0778117752765333, -0.780541809117921], [-0.6070895192302689, 0.7705897351837686, 0.7892363225113743], [-0.6032474549576505, 0.45070536137086237, -0.1033706091623259], [1.2294432215752291, -1.2439485319498433, -0.5030198798639406], [-1.990176283969312, -0.39510340616777073, 1.5468168107223947], [1.436827963983466, 0.6924692071124156, -1.9292713260585626], [0.6132862572049546, 0.042555371691531674, 0.012526083540180361], [0.4104929116949661, 0.23840919458884707, 0.21320811499480496], [-0.36433176701999787, 0.3254930938244237, 1.556864285801014], [0.01293067112103283, -0.7421862126266017, -1.7879995767658317], [0.843012213081058, -1.0745507907020309, -0.2314501147415583], [-0.8499071139766146, 0.956136288340419, -0.23919798859696137], [-0.0473770756253545, 0.2730944488675884, 0.46202774265281094], [1.1834728791891942, 0.6572011385692951, 2.303512670139268], [-1.0447466058874648, -0.6191447547583488, -1.8159694577572405], [0.39372746147961973, -0.26739292956099864, -0.49803733827337804], [-0.5521167779390924, 1.5070258606484155, 2.0235319932074383], [0.6871527615162191, -1.0667625881810123, -2.0918218669830515], [0.03078239345860371, -0.12637529422580238, 0.19268472697059738], [-1.7427534157946134, 2.957704336242201, 0.7413276023264003], [1.6318625945989076, -3.0648354850627824, -1.0633411562271795], [0.16031641957770248, -0.10221235254018557, -0.06472447282194851], [2.7095225953274253, -0.529901320525296, -0.47815920889901875], [-1.5319255593542556, 1.590692664345817, 0.4175404544216696], [-1.2238449089612897, -0.7550003208947585, 0.19690015663133353], [2.203987594382087, -1.4687700017172207, -0.6409439162690174], [0.0038404554624093474, 0.37308959208205195, 0.2801771165611183], [-1.44240025810346, 1.1403212069805884, 0.2588098620499451], [-0.8505228849999913, 2.7218250065479874, 0.7108512730849088], [-0.18585140317737847, -1.0372315975528739, -1.526257864089795], [1.106176270092782, -1.6363768032984511, 0.36941014339659295], [0.7522293512895634, -1.7601511154128355, 3.2216619573192626], [0.22031896939010914, 0.8181688877787665, 0.0988789498242017], [-0.9605377502328656, 1.038012152371239, -3.018258044484686], [-0.7767864731584544, -0.5589206141058397, -1.6978151403350836], [0.5083449982914522, 0.14551319744741228, 0.26165281615505637], [0.6516461901119316, 0.34771332129544347, 1.1220822427247954], [-2.860364813976441, 1.8682536213407157, 1.2449459075510874], [0.8288841708686534, -1.9627527913507585, -0.003624887903655251], [2.0756600458272407, 0.2658890606109489, -1.278704903445369], [1.81083947803432, 0.21919020039444037, 2.006481206841823], [-0.4281625045749185, -1.1129020507776928, -0.8098212876379197], [-1.175879815372767, 1.0200550551331886, -1.10122841982748], [-2.8376376595150496, -2.628886946174674, 0.17850291320403874], [0.2723520545070102, 0.6044009415225675, -0.726301922072876], [2.968471656319979, 1.7710528643759984, 0.8642216220622952], [-0.4237406615288814, 1.4758080043294772, -0.07058817407413188], [-0.2568883962720702, -0.13454900409878007, 0.08252806094572022], [0.7360458480554646, -1.1518387269671282, -0.06812292177279611], [2.435656264472787, -3.345063337687095, -1.7160887959161373], [-0.9001531622010258, 3.0574202142883165, 0.9207164452492831], [-1.5542667728221218, -0.021755450440840016, 1.1994438980560715], [2.560774865441022, 2.8490120777848897, -0.23314348505584434], [-1.8488004607007995, -0.19816769092804498, -2.1495829235420536], [-0.7669948466036325, -2.694809137001247, 2.4330674243252104], [-2.821059542456111, -0.9495406001252357, 1.0560689871694133], [1.7349695496892525, 0.8298034909880609, -1.1489983747114116], [0.40378274210642257, 0.08445559770551574, 0.1696405805246369], [-0.5581964326910234, 0.36633215556284077, -3.1805744189636656], [0.6927814290397615, 1.524531970658077, 1.5226239477687404], [-0.37462771871579653, -1.761881345260211, 1.2984355946873705], [0.17042156898456756, 0.30280800259491114, 2.5887577556794032], [-0.882764135414119, -0.3238461231576738, -0.8262736486427886], [0.4737837655005178, 0.1834368869392364, -2.002066735702404], [-1.6149115457934164, 0.0032964000811777014, -0.763738198444788], [0.5751778364061174, 0.40298050520976975, 0.9584302522232803], [0.9852856743906903, -0.192389417064316, 0.10003850737103934], [0.06239928674635264, -1.2320233888914909, 2.074159646009717], [0.10814717100915332, 1.0949666356179304, -1.8897405609240383], [-0.11619295662023232, -0.30809973062185936, -0.012554270241954647], [-0.046627742999724206, 0.24951909150357407, -0.6893599970859287], [-0.21544570547411765, 0.049675375923873354, 0.14933921698209754], [-0.031725910777380566, -0.1720182372296895, 0.4451070487569231], [-0.8635147863101093, -0.5744710006539315, 1.1153998261964604], [0.4210152242880907, 0.19004081434416917, -0.5767129275489018], [0.15694659097019495, 0.07995743374390517, -0.15894697951303788], [0.6217596133998713, 1.7811350307798783, -1.0865366435795898], [-0.3694170816616451, -0.5124212290095801, 0.15573976649268967], [0.13697696322546066, -0.9999080679880592, 0.8854527131218203], [1.2479336979391618, -0.6272061514657952, 1.0876944665601642], [0.5625588668425516, -0.3374112986177241, -0.05707937201763012], [-1.8774424861191334, 1.0014951961187344, -0.9941839993200501], [1.324640554506143, 0.026028641158135205, -0.5509979826994361], [-0.7886032058253674, 0.25375490231790093, 0.5503084926098805], [-0.6014608517067265, -0.4112396424712018, -0.07961138777443007], [1.4291004712816537, -0.44636460929762206, 0.6342224719997641], [-1.2025357624199282, 1.0191097165198357, 1.0461516045605217], [-0.2117649558639614, -0.7392591320577332, -1.6279034471035345], [0.4376093860849625, 0.6217119128276378, 2.618431848024242], [-1.3066921300994079, -0.6911899644934286, -0.8512991034026985], [0.579505579232385, 0.08590049140262232, -1.6370099199844583], [0.4747421133608436, -0.8555227722531842, 0.1631710820050892], [-0.031341053887770094, 0.2611667039598413, 0.7223557838244758], [-0.5900387328646536, 0.7331404495648841, -0.586127285941514], [-0.05465878479756744, 0.5883518671738538, -0.04526307299228292], [-1.3263491022752305, -0.8695987774776978, 1.271523799116412], [1.26723942044672, 0.10841732970462072, -0.7519561571031355], [-0.4756267421549904, -0.1864125353634697, 0.002711877269029493], [0.32083665069131134, -0.2622815964254058, 0.1543924421478787], [0.34549047462936655, 0.49139394948596127, -0.13854848025976862], [-0.24834305557723763, -1.1637985613507416, 2.173441882490074], [0.12166551318010176, -9.155604470324173E-4, -1.4632193896755148], [0.4183734798694912, 1.278548792481696, -0.8029220503267055], [1.3811830782653642, 0.6018511291159089, 0.934957234268785], [-0.34138562356789875, 0.18015638849427504, -0.09166575601937857], [-1.2478339603790374, -0.9435606829334291, -0.8897284189601969], [0.8229692999117106, -0.3907726278505428, -0.30503908845073746], [-0.5378066062690694, -0.009789718531932497, -0.19265654026882306], [-0.31584847176039393, 0.2511400436763785, 0.39537443214636964], [-1.5440545139485145, 1.5152737232291378, 0.9177806918490997], [-0.20054621491622912, -0.38057944920582887, -1.2387925337329773], [1.1396577353849782, -0.9559801773767461, -0.35871090504463904], [0.21654542048488062, 0.8409740977219942, -1.4503012074315755], [-0.7187392131660518, -0.30674763621982504, -0.22019017784507894], [0.5024951735693731, -0.4081508135983057, 1.6592383866452274], [1.0674303961922802, -0.3927920966222791, -0.4717283044788235], [0.23214264032207424, -0.05694971318946841, 0.2521009933860988], [-0.9621292147791984, 0.7023302163177587, 0.1303960188235131], [-0.29556228567265613, -1.251558941428901, -1.3479444522499926], [-0.6735797805079851, 0.5711579790915383, 1.0869616123140327], [0.6705529623789923, 0.6686275938270256, 0.4149984475631946], [3.6955064326389864, 0.23596952713989103, 2.126174951822422], [-0.48148523970838475, 1.3022819953756464, -0.6055023910995936], [-3.14332460846503, -1.542198528047069, -1.5435037891600016], [-0.8741563503338172, 0.900057761056559, -0.244078190778005], [0.6039803092037821, -0.6795683705311069, 1.154197737084853], [0.564093957985336, -0.6429690223811084, -0.612418974073438], [0.16481458353931308, -0.5541895846234169, 1.4971084780395236], [-0.6166729978335268, 0.518739386622678, -0.03722101669866942], [0.35848931420453656, -0.09538553337045305, -1.549787255447839], [-1.6751096679519804, -0.3719733986917901, 3.178536303604602], [1.2778246110668796, -0.06915585598243232, -0.4846594959697353], [0.08228045161167225, 0.3681178915306333, -2.192886370298675], [-0.4473793305614965, -0.47906118335579595, 1.0873345440605848], [0.23534031322797574, 0.8498550769887235, -0.8006497685221322], [0.22770128340557802, -0.45070536137086237, -0.5086658930501133], [0.6012917314960807, -1.0241399586826316, -0.11797305524767004], [-0.8288451431277353, 1.2339184025338543, -0.12217764386926228], [0.3931650283688312, 0.08518931923477875, 0.42875312438748125], [-0.06241272963489115, 0.349441816576556, 3.527249168709118], [-1.592327493048726, -1.9075111922888122, -1.5764301932480271], [1.8640863258937788, 1.4088884379016604, -2.171507841106792], [0.9344975742090812, -0.23791354227918537, -1.4932447316886177], [0.013337253453087788, 0.33454275966023317, 0.2556672616228949], [-1.0282638899729928, 0.10558304843082464, 1.047777760432115], [0.12401715139120888, -0.5225380867387206, 2.3474795884914994], [0.8571359188778049, 0.23034216054104592, -2.1560571921188245], [-0.8880068619441366, 0.23571237769139636, -0.040565477274580104], [-2.227772834263928, 0.6104198864552923, -1.0269976566009786], [0.5844794479916324, -1.0809600130439383, -0.4446040245406435], [1.8684704421235947, 0.19312964321706536, 1.456211741972861], [1.0425523795647278, 1.9510704875692308, 3.9203235659907065], [0.6334896177536326, -0.09222211814824643, -2.1026282148017477], [-1.5980168703914743, -1.8057615352992908, -1.7061887589698757], [1.8243213943137448, 2.2548841049551354, 0.04956696553243379], [-0.1661892273027668, -0.11784946740142893, 0.3065767814429163], [-1.471207067316782, -1.9905882434567825, 0.037387188146667985], [0.5840935069981076, -0.9578795274347673, -0.9580529840610705], [-0.1607444238031059, 0.717551035275874, 0.6272798705319741], [-0.42395011040514263, -0.08615373807702514, 0.33884274942629217], [0.49785520881575956, 2.0942199048416947, 1.1939149680926535], [1.7546655496059933, -1.2256445214591865, 0.2766268930622553], [-2.3906702884410236, -0.6157580141297768, -1.325928469956445], [-0.2698872358472402, 0.22258084379710433, 0.8793643855385742], [0.07946828605772983, -0.2628236483826037, -0.5983082775236638], [0.41614586314619095, -0.05919077280130717, -0.6441745459339165], [-0.3344512612898582, 0.766261992357501, -0.1860738613006125], [-0.15802635846893304, -0.19533384329581466, -0.18679197173350817], [0.06422665230445801, -0.6941734184658455, 0.21812300850110924], [-0.08103459939324872, 0.7984338601211073, 2.3487154669539105], [-0.32564963842966244, -1.6977110663593016, -1.6765623671972705], [0.4482899778495888, 0.7679185031386977, -0.8778249579801322], [1.0621703239996323, 1.0743296335034942, -0.04369372416580372], [-0.25194574970555733, -0.4219505891454312, 0.02775791699406605], [-0.954245611113713, -0.6080695491688826, 0.005087959855198408], [-1.8426644325453199, 0.37902831332511144, 0.10685448550162788], [1.0168157526369743, -0.574028686256858, -0.10187758125142017], [0.7632004829032475, 0.2747370831186808, 0.19024462588007554], [-1.4728115411100877, -1.6056706440271078, 3.464639999444939], [0.16094173071552592, 0.9139646460704268, -0.46278227897723034], [1.3792793917916855, 0.5669473194880253, -3.101655990411318]] | null | [] | null | null | null | -26.168334 | null | 4.501392 | 1.737886 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:52:54 | 4374517287258382367803725084758945112958507639895850917290477875620687001464167059245881268295804859971213285082956223522046714178110332332285026885288271 | PO_4374517287258382367803725 | null | null | null | [
"water_1k_test_2871",
"water_90k_test_2871",
"water_10k_test_2871"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:52 | 8129902777583507010630697367166448101919823439960655802073572437486170035978842706554900018336980905295109754030850666868109628079227922741709825865230819 | CO_8129902777583507010630697 | 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
]
]
| [
[
4.96121,
8.431357769470214,
0.525379
],
[
4.32783,
8.017337769470215,
12.293656769470214
],
[
5.74825,
8.919907769470214,
0.168212
],
[
7.006097769470215,
6.625327769470215,
8.008497769470214
],
[
7.886287769470215,
6.649997769470215,
7.473487769470215
],
[
6.932207769470215,
7.565127769470215,
8.429267769470215
],
[
7.059937769470215,
1.21033,
7.666557769470215
],
[
6.512127769470215,
1.7957,
8.301307769470215
],
[
6.721257769470215,
0.242895,
7.724437769470215
],
[
3.65533,
10.995527769470215,
9.611047769470215
],
[
4.22181,
11.658584769470215,
10.174647769470216
],
[
2.69224,
11.299077769470214,
9.422957769470216
],
[
0.796326,
9.895747769470216,
3.14142
],
[
1.18761,
10.621297769470214,
2.54177
],
[
12.231291769470214,
9.710187769470215,
2.89363
],
[
0.40292,
2.75142,
0.781842
],
[
12.343616969470215,
3.3809,
0.238561
],
[
1.2754,
3.24638,
0.987546
],
[
10.015597769470215,
6.19013,
10.358157769470214
],
[
9.085617769470215,
5.79817,
10.335637769470214
],
[
10.010577769470215,
7.143727769470215,
9.972907769470215
],
[
1.48068,
1.68155,
8.025237769470216
],
[
0.827545,
2.36245,
8.436557769470216
],
[
1.33624,
0.78275,
8.521167769470214
],
[
7.624597769470215,
0.0757738,
11.029427769470214
],
[
6.615267769470215,
0.326779,
10.905267769470214
],
[
8.214217769470215,
0.822276,
10.738237769470215
],
[
11.148747769470216,
10.891117769470215,
7.4981377694702145
],
[
10.563757769470214,
11.672694769470215,
7.159277769470215
],
[
10.809177769470216,
10.561777769470215,
8.425407769470215
],
[
7.5551477694702145,
9.905947769470215,
11.870346769470215
],
[
7.439987769470215,
10.897577769470216,
11.698495769470215
],
[
7.709207769470215,
9.760887769470216,
0.419155
],
[
8.937617769470215,
2.73463,
0.703433
],
[
8.883357769470216,
2.842,
12.102018769470215
],
[
8.157777769470215,
2.17768,
1.04424
],
[
2.46855,
4.20849,
6.991017769470215
],
[
1.97171,
4.96609,
6.5184077694702145
],
[
1.97301,
3.29347,
6.820477769470215
],
[
5.6952,
11.164867769470215,
7.601187769470215
],
[
4.88765,
11.308167769470215,
8.285847769470216
],
[
5.46666,
10.497777769470215,
6.8839777694702144
],
[
2.47192,
6.629067769470215,
2.1739
],
[
3.29274,
7.141517769470215,
2.48044
],
[
2.30302,
6.829497769470215,
1.17223
],
[
4.77684,
4.57617,
11.529094769470214
],
[
4.29413,
4.71406,
10.620167769470214
],
[
4.13179,
4.54087,
12.319262769470216
],
[
4.57658,
9.315567769470215,
5.9563
],
[
3.93675,
8.774697769470215,
6.551927769470215
],
[
4.26609,
9.352917769470215,
4.99014
],
[
6.625807769470215,
11.934758769470214,
1.91878
],
[
7.075327769470215,
11.038127769470215,
1.72362
],
[
5.64001,
11.820256769470214,
2.25409
],
[
0.474152,
6.07352,
6.240037769470215
],
[
0.613522,
6.390797769470215,
5.28147
],
[
12.167884769470215,
6.5478277694702145,
6.717017769470215
],
[
3.55263,
5.71346,
9.365437769470216
],
[
3.1709,
5.31816,
8.567017769470215
],
[
4.13354,
6.536317769470215,
9.220137769470215
],
[
7.252417769470215,
9.368097769470214,
9.258777769470214
],
[
7.297027769470215,
9.594777769470214,
10.265007769470214
],
[
6.523637769470215,
9.914217769470214,
8.891067769470215
],
[
10.937677769470215,
7.412937769470215,
7.463787769470215
],
[
10.684217769470216,
8.026747769470216,
8.269257769470215
],
[
10.255077769470216,
7.439047769470215,
6.689917769470215
],
[
3.19442,
2.24859,
3.53592
],
[
2.37142,
1.86694,
3.96968
],
[
3.66587,
3.04742,
4.08095
],
[
10.547817769470214,
4.24195,
8.402517769470215
],
[
10.506877769470215,
5.27327,
8.391397769470215
],
[
11.235687769470214,
3.90933,
9.119287769470215
],
[
11.222317769470214,
12.221852769470216,
4.29144
],
[
10.429377769470214,
12.045922769470215,
4.91143
],
[
10.957277769470215,
0.46111,
3.5952
],
[
7.098117769470215,
4.70879,
9.919027769470215
],
[
6.8585677694702145,
5.37677,
9.208407769470215
],
[
6.38049,
4.68089,
10.622167769470215
],
[
6.323297769470215,
4.82508,
5.90443
],
[
6.733797769470215,
5.38724,
6.677287769470214
],
[
6.804797769470214,
4.0138,
5.62064
],
[
2.24506,
8.149917769470214,
7.433487769470215
],
[
1.84012,
7.237847769470215,
7.116857769470215
],
[
1.61791,
8.853497769470215,
7.0409077694702145
],
[
4.07161,
4.91559,
4.20944
],
[
4.41381,
5.47613,
3.44191
],
[
4.67063,
5.02062,
5.01019
],
[
2.82093,
4.05656,
1.30391
],
[
2.96734,
3.38055,
2.05933
],
[
2.70072,
4.99157,
1.74678
],
[
9.160977769470215,
7.725867769470215,
5.38798
],
[
8.200447769470216,
7.741197769470215,
5.01565
],
[
9.714627769470216,
6.974427769470215,
4.98951
],
[
0.861717,
10.136637769470216,
6.07529
],
[
0.122185,
10.686037769470214,
6.473017769470215
],
[
0.890147,
10.133927769470215,
5.0304
],
[
6.619747769470215,
2.19991,
2.07521
],
[
6.510257769470215,
1.22946,
1.77444
],
[
6.681557769470214,
2.32425,
3.05176
],
[
10.874967769470215,
1.46146,
2.25465
],
[
10.172707769470215,
2.16747,
2.11452
],
[
11.794606769470215,
1.78474,
1.94387
],
[
10.118827769470215,
8.243777769470215,
1.33087
],
[
10.083537769470215,
8.793857769470215,
2.2225
],
[
10.285727769470215,
7.2654277694702145,
1.52506
],
[
12.243261769470214,
4.86704,
11.455985769470216
],
[
0.555989,
5.54649,
11.451820769470215
],
[
11.357087769470215,
5.35671,
11.364387769470214
],
[
7.483347769470215,
2.53143,
4.88649
],
[
7.0087177694702145,
1.80661,
5.42764
],
[
8.444977769470215,
2.64835,
5.2216
],
[
7.646237769470215,
9.213627769470214,
1.94114
],
[
7.155787769470215,
8.719627769470215,
2.66622
],
[
8.499697769470215,
8.772237769470214,
1.72381
],
[
9.911707769470215,
3.24656,
5.72643
],
[
10.388897769470216,
4.08408,
5.36114
],
[
9.991467769470216,
3.18911,
6.7477377694702145
],
[
11.172847769470215,
9.881277769470215,
12.033070769470214
],
[
10.692127769470215,
9.325367769470216,
0.339249
],
[
11.111527769470214,
10.880047769470215,
12.220046769470216
],
[
9.209277769470216,
5.27117,
1.56118
],
[
8.227087769470215,
5.21812,
1.33044
],
[
9.625337769470214,
4.40566,
1.23985
],
[
0.358228,
7.340107769470215,
3.75395
],
[
1.18801,
6.937127769470215,
3.25534
],
[
0.541457,
8.321917769470215,
3.99009
],
[
4.37902,
2.18458,
8.445317769470215
],
[
4.57477,
3.02566,
7.944057769470215
],
[
3.40127,
1.96533,
8.288887769470215
],
[
4.97942,
0.550373,
10.389847769470215
],
[
4.68205,
0.993196,
9.509797769470214
],
[
4.45767,
1.12232,
11.116397769470215
],
[
3.43442,
1.54355,
0.0663473
],
[
3.30897,
2.5231,
0.311567
],
[
3.73149,
1.07286,
0.930922
],
[
10.292577769470215,
5.78099,
3.93731
],
[
11.096047769470214,
6.34141,
3.60992
],
[
9.683367769470214,
5.50054,
3.13749
],
[
9.540097769470215,
0.589818,
6.585477769470215
],
[
8.651937769470216,
0.563846,
7.051067769470214
],
[
9.724327769470214,
1.47689,
6.17244
],
[
10.021147769470215,
8.835197769470215,
9.645927769470216
],
[
10.429157769470216,
9.351097769470215,
10.421897769470215
],
[
9.068527769470215,
9.210197769470215,
9.412937769470215
],
[
12.404474569470215,
0.639478,
11.504208769470214
],
[
11.412177769470215,
0.347054,
11.562070769470214
],
[
0.284952,
1.27538,
12.236071769470215
],
[
1.53245,
9.396537769470214,
11.425897769470215
],
[
1.87815,
9.820117769470215,
10.578307769470214
],
[
0.530208,
9.259037769470215,
11.388367769470214
],
[
3.97987,
0.0564313,
2.31803
],
[
3.07152,
12.090653769470215,
2.05287
],
[
3.92037,
0.837556,
3.00166
],
[
6.542627769470215,
8.034077769470215,
4.45562
],
[
5.90605,
7.484587769470215,
3.89316
],
[
5.97079,
8.625887769470214,
5.03172
],
[
6.5842377694702146,
4.74947,
1.05785
],
[
6.496277769470215,
3.82461,
1.45811
],
[
5.93911,
4.88511,
0.262895
],
[
4.19879,
8.486707769470215,
9.183737769470214
],
[
3.5124,
8.309227769470215,
8.462157769470215
],
[
4.27989,
9.512407769470215,
9.368177769470215
],
[
1.01845,
11.411577769470215,
9.414177769470214
],
[
0.452294,
11.442027769470215,
8.563087769470215
],
[
0.524206,
11.848356769470215,
10.220167769470216
],
[
5.3295,
6.5785377694702145,
2.4974
],
[
5.89866,
5.91153,
2.02884
],
[
5.03823,
7.309567769470215,
1.81654
],
[
1.94728,
11.107177769470216,
0.867392
],
[
1.61095,
11.843654769470215,
0.237841
],
[
1.91221,
10.185787769470215,
0.395295
],
[
4.0506,
9.485157769470215,
3.27817
],
[
4.53978,
9.608577769470216,
2.39583
],
[
3.07267,
9.581927769470216,
3.22163
],
[
12.322889769470216,
2.76732,
9.878087769470214
],
[
12.230012769470214,
1.93747,
10.496427769470214
],
[
12.418392469470215,
3.59141,
10.481047769470216
],
[
9.143847769470215,
2.59193,
10.237487769470215
],
[
8.424487769470215,
3.23732,
9.935997769470214
],
[
9.927567769470215,
2.59665,
9.555927769470214
],
[
10.204967769470215,
9.539947769470215,
3.55272
],
[
9.755207769470214,
8.951837769470215,
4.24937
],
[
10.482647769470216,
10.449877769470215,
3.99999
],
[
10.124247769470214,
12.350500769470214,
0.0640645
],
[
9.108187769470215,
12.299475769470215,
12.233458769470214
],
[
10.220277769470215,
0.463703,
0.895379
],
[
2.52032,
6.794907769470215,
11.685721769470215
],
[
2.84905,
6.3812077694702145,
10.822217769470214
],
[
2.26677,
7.750527769470215,
11.487841769470215
],
[
1.12367,
1.00762,
4.74637
],
[
1.40007,
0.828261,
5.7501
],
[
0.201639,
0.590916,
4.54951
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6909519477691129517135357185301696978085700188278325490647591522868513366532321318743409066899094252567915153538843900921596822321619095934358613895318300 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-2.0215589240832386, -1.1546140329879813, 2.2713581480382925], [0.24418009654595818, 0.1579344264569923, -0.785788872063596], [1.6632018705562581, 0.9321038727660955, -1.51132324856508], [2.0584835034075555, 1.887299158908819, -0.4078862922431931], [-1.2911374071356587, -0.47436050878297625, 0.5111203043123052], [-0.620068411293414, -1.1153564620398846, -0.1573481430600871], [-0.43361598090589454, -0.48520154792693315, 0.5690591539132682], [0.29325097612716455, -0.20768005231451847, -0.5279759519733292], [0.00831798242190549, 0.39217545831577083, -0.25408533719100873], [0.480609283745553, -0.031635496510919965, -0.019219644656755356], [-0.995992284649262, -0.2754361133226831, -0.680075731163044], [0.3369542404074149, 0.04287847802217817, 0.389025052340537], [-3.075542095321354, -0.25370720174566747, -0.405247583315554], [-0.02700025845037319, -0.05435089928587907, -0.2228813574021748], [3.174733267072902, 0.6281298080008603, 0.7822330112243783], [2.784928527197132, -1.8209606721791183, 2.194664300718284], [-2.7133646596000434, 2.561074078121395, -2.496092889492518], [0.010095435835792081, -0.6776776933044008, 0.30569995819695306], [0.35677165996256804, 0.9192160454317596, -0.2066197986862395], [-0.5716523304765028, -0.3869270944453984, 0.08400938053435049], [0.1374379242098617, -0.48284253780920816, 0.5420042566256095], [-0.81665547871427, -1.6277907002964374, 1.1673110580333834], [0.5863094153991324, -0.2540580177723659, -0.20915660184592544], [0.6121934804592437, 1.5784336172818307, -1.0682976793237966], [-3.2771854233989517, -0.9478580708500935, 0.7405860752489536], [2.0953343636656934, -0.6078353827233731, 0.08639440914602099], [1.2044134303996614, 1.7254597901521735, -0.8230647010561774], [-1.5051872204096004, 0.8374139004671186, 2.137783536537771], [0.5673202512345775, -0.7982040300912555, 0.223089071712173], [0.7567045322481887, 0.40133830460024317, -2.255322082936551], [-0.4040659100488628, -0.03559841668791511, -0.6262087758645511], [0.059820420354788184, 0.8209355209683042, -0.505634738505463], [0.11826576330455688, -0.6469802068643725, 0.646060886744965], [0.3291582323382127, -0.03932868816488093, -3.437264207398619], [0.32139908380209986, -0.31726170962320016, 2.8110771136123556], [-0.30846875959431963, 0.2868638695051109, 0.3318056140971669], [-1.7446007288647438, -2.7021203337999316, -0.7105303783262477], [-0.02612395557428887, -0.2328616180381015, 0.20627852277398775], [1.770155226334879, 2.992135476563408, 0.7857628535696507], [-2.719348913207508, 1.9376709631873001, 4.385417154513428], [3.277606055717737, -0.7936117659098755, -3.0599526810323443], [-0.6330776582661622, -1.0289967442191241, -1.0770398932894834], [-0.34947173784459323, 0.6341444165179275, -1.8208912895285967], [0.14104235290444447, -0.14260389618274003, 0.37865451429542785], [0.07907627408228435, -0.4837358394346702, 1.22373649856985], [-0.37484584042337293, 0.17644615125764726, -0.9926532445929234], [0.4494608100771362, -0.026997960150074673, 1.4445207653600178], [-0.28433573917674015, -0.04067341066029734, -0.3635503449185014], [-0.15940447136491284, -0.633329170374302, 1.1524935257314233], [0.38560058489574395, 0.5250618806514337, -0.6515594617987799], [-0.27048522756642085, 0.16540823884283615, -0.621794304725132], [-1.8714148683550933, -0.7171824399449795, 0.40911870157307817], [-0.2769265393841943, 0.26526201490686246, 0.46442578051145417], [2.1953928185487577, 0.4681030609890844, -0.8789177347258431], [2.0752177314301674, -0.9801166669268516, -0.5083449982914522], [-0.5681701887034637, 0.22418098117475235, -0.056130997913316785], [-1.2407482571945472, 0.8472792460881193, 0.566817227018298], [1.5683341052153206, 1.2162822000544655, 4.62079779640702], [-1.5776096983068897, -1.6186191811806498, -4.15083874951649], [-0.03473577352115217, 0.30426503825585893, -0.611421598472194], [2.175527698421371, -1.2030734779614685, 2.416016637959595], [0.41026264802354845, -0.7117966116982618, -0.6240058767104992], [-2.196130009210547, 1.6366066333283031, -1.9817983289188623], [-0.9839327127055245, 0.6617587114254145, 0.8870268320055229], [0.33149079032042644, -1.0851750090631087, -1.7665516649234276], [0.4958084206253805, 0.5403954464166463, 0.9432354517591104], [3.9743943328251055, 4.60011309372035, 1.2681370584878398], [-1.4336580441377729, -0.44266131032604644, 1.1136262321925092], [-2.6059126160208006, -3.5570186621984243, -2.3695779626825413], [1.5775099607467655, 0.41722432972023177, 1.3160631243354444], [0.11337905650002689, -1.4259435606829336, 0.10569015789756692], [-1.591720394856664, 0.7239038842142328, -1.9932377934235654], [-0.7201095205138479, -1.2920220359298056, 1.3729222064376692], [0.5038828265797995, 0.36452430387519447, 0.019194710266724254], [-0.043257524114807475, 0.8637055885990429, -1.1939756779118598], [1.3331876297672385, -1.1088865298787711, 0.39556436715217175], [-0.1344310535928938, 1.0749063767859528, -1.2440786244195707], [-0.9455944618768354, -0.2008176745363938, 0.904350812557566], [-1.7839406917103342, 4.031006239234848, 2.1463783123711], [-0.6282512276392727, -1.438128888680741, -1.469047532319306], [2.0171617986064496, -2.479545127343182, -0.6820444638715866], [-1.6944891095257175, -2.7707961485690698, -1.7060803485784362], [1.317914773821232, 2.0172311812569705, 1.1742623323324886], [0.2997373866677768, 0.7781914718315112, 0.1900204331905785], [-1.256047131634499, -0.9292938754199819, -0.279280779444696], [0.4242072598536373, 0.5555382098929252, -0.5403781007540159], [0.958651409421817, -0.005943231115343453, 1.0581331210224227], [-0.058342569898683985, 1.109688766775424, 1.3664782927705013], [0.08862245951088701, 0.002711443627463734, -0.1506947805166579], [0.11164058746290197, -1.3516347419745955, -0.9962264510947716], [-0.8902661345017372, 0.7443110562988172, 0.34470254790438376], [0.47263895176691595, -0.06826862533889089, 0.2574816179340275], [0.05195199414410429, -0.8330341206529601, -0.6576738078759715], [2.007686730394631, -1.2125615554202593, -3.0393070060865925], [-1.4897322350059756, 0.5511280751691636, 0.3466508994593357], [-0.38411883166554783, 0.37433804614987, 2.447893629458486], [-0.3907734951336744, 0.29830767042547174, -3.5817318950309875], [0.0037568580413624673, -0.33477345697321653, 0.7262628943319579], [0.3413808535106754, -0.027551026603042778, 3.097640469512396], [1.017609316702312, -0.9326459247232933, 0.3018093260689698], [-0.8681200597384622, 0.8871352423969624, -0.35022714145214423], [-0.26585870570134584, 0.15754241448154682, -0.034836118179468634], [-0.2957218657688552, 1.2744248611913347, 1.7920844803152747], [0.42028757374074827, -0.9363925878514447, -1.5099572776329415], [-0.08402238978132323, -0.6222279462908903, -0.19503072784134964], [0.39740083918315805, 0.1710906779205326, 0.2947782617217652], [0.22055356947718438, -0.07501175168643205, 0.06242400431560086], [-0.6007800344484859, 0.1594079404974389, -0.31181647248197353], [-0.32934209636209416, -0.8087718750487847, 0.4520279681464251], [0.19289807862095046, 0.39353926104008063, -0.20061646484988194], [-0.15049053533918577, 0.42023813860225184, -0.38901681315078757], [-2.5282083838525757, 2.211424547234841, -0.020064551883478776], [-0.5092122814229687, -0.5727147523126105, 1.076172610157967], [2.811042422287095, -1.5782471514085545, -0.7575718153797052], [0.633775821187033, 0.4479127096873791, 0.526857156733673], [-0.6177180740070042, -0.9069266434581701, 0.29549810672092386], [0.1797652438019611, 0.6267941919783249, -0.5565919588977178], [-0.520859893879236, -1.1409369780039653, 0.9202481123582642], [1.0290357719600425, 0.8731026013290246, -1.7328880701736127], [-0.3789047254788704, 0.10153413713133962, 0.20321701331973432], [0.9158943510380511, 0.5919814470792506, 0.2896235644295965], [-1.1825665683167597, 0.17282350961730264, -0.09844877739096951], [0.18631323144491102, -0.4587710944939663, -0.10842773710219891], [2.0766964491694027, -0.8646942913689717, -0.5786296232695534], [-1.9809310457873457, 0.8584628620690253, 0.8638356810687704], [-0.23688581176833828, -0.6079784844400734, -0.45574427636497356], [-0.4414948145141567, -0.9667605067014967, 0.2911933468976415], [0.5679446950892694, 1.4124226166625904, -0.7260764284586818], [-0.5433485454794601, -0.20992631562514635, 0.04103892713607499], [-2.1847252360311042, 3.432710970958157, 2.5739055320521826], [0.8313559277934757, -0.2647295030641113, 0.011348703324990071], [1.9820455046113443, -2.4825849547191474, -1.6169193062428773], [0.49563496399907725, 0.19582602647295033, 1.1492151954942906], [-0.21109281143703612, 0.12145259517131443, -0.5354996331392354], [-0.11242894782945051, -0.33268850832505076, -0.8794944780083017], [0.05863874708809689, 0.40303904682114716, -1.5936804547338916], [-0.7574243772473473, -0.8277263478880789, 0.5764527426094468], [1.1959010464638264, 0.44689798842350476, 1.2770223741702267], [1.4242263400825308, -2.508096088032707, 0.14460255015931991], [-1.5502946160797761, 0.3958622789078477, 0.6942471375320244], [0.3294869326450574, 1.9606236112628856, -0.8890996386898474], [-2.440157463925358, 1.2219021947466926, -1.2371100044578354], [0.14060394128146286, -0.09114148336637683, 0.5921895950308146], [2.148698294747907, -1.1659841148421632, 0.6556226832699349], [-0.08007972066544901, -0.8246258106929072, -1.265726011382224], [0.9979306624482014, 0.6579253199841114, 0.9605681051424686], [-0.5229196913165878, 0.0756119116134415, 0.32258682805071176], [0.44173331737532373, -1.2133898108108576, 0.4193045083111743], [0.2196251428848959, 0.4537972257347189, -0.7917514435927724], [-0.7646358364859075, 0.11743056964890643, 0.08566459039084982], [-0.3558198167257286, 0.18876287264987954, 0.4431383160483805], [0.8534586384001749, 0.47684961137042875, 0.38148619371982934], [-0.540720677590965, -1.0426087529682764, -1.0845939293649927], [0.8966016377774656, -0.1368976068189269, -0.4314707560800884], [-0.014178995096381175, -0.8969442146144146, -0.7188432871418337], [-0.410380164887869, 0.9480055089824514, 1.152372106093011], [-0.508410044526316, 1.4592689150114568, -1.0535018291001244], [0.032466267022599665, -1.131960597592769, 0.31657178589207874], [0.6797982005609587, -0.5326202531426004, 0.6319762086891363], [1.4356788138342067, 1.6234326025605665, 1.1719250042930516], [-0.9699521086254776, -0.06599634353431753, -0.6239885310478688], [-0.6236242721326318, -2.142640322074264, -0.2900615424110124], [-1.3092766338313273, 1.4014341393862757, 0.8833148602026321], [0.12525476441988298, -0.3944368990812002, 0.38992355766478815], [0.9915994955881308, -0.7153784910314251, -1.3847823032611581], [-2.3788101916175353, 3.3891603485090536, -0.116398069080836], [1.6937779373578739, -1.9781470669351775, -1.1018485272665144], [0.8005370217150349, -1.0389314724906464, 1.0350113527361915], [-0.3113082445669048, 0.08404103636865083, -0.1224755556249382], [0.3604068772083197, -0.6294697604390534, 0.5089867878087745], [-0.022292125242622453, 1.272313026766092, 0.183547031896939], [2.9066603875367942, -0.7167010978069879, 0.6606182341074702], [-0.34716519835632503, 0.07136265791057617, -0.18870172918910763], [-2.8899174866828674, 0.4870575338283785, -0.5728361719510228], [-0.4500418897752522, -1.067400041282677, 1.403281452456406], [0.34561102698464735, 1.009335435627644, -1.2202847117064142], [0.044387984312582715, 0.17387509041426644, -0.22597148719976828], [1.6622391862802746, -0.7360718665494099, -0.9125423017347397], [-0.5379583808170848, 0.6014391696284386, -0.11003828187742513], [-1.5647652351291297, 0.1365515608494518, 1.3605243940726401], [1.1653336524935258, 3.1788485255319476, 1.620479503497753], [-0.20259603859756847, -0.4015200004162959, 0.3556160051898222], [-0.6361348313047581, -2.5704754272670347, -1.640713218956034], [-3.887587964191614, -0.9638767902892041, -1.9903193856860122], [3.0845228121482084, 0.0555082886248879, 0.6080001665183612], [0.40291762718273477, 0.8330471298999328, 1.3542149092908573], [-0.041976893842810135, -0.2918663586076984, 0.7029850150820537], [0.3887501235878462, -0.7088651947137359, -0.6073930683262997], [-0.5257600435723045, 1.1850426616572394, 0.09565569206592045], [0.4371410531939436, -0.894632905068923, 3.7235673783592045], [-0.9613052958042576, 0.7314275653801389, -3.6124814184589074], [0.6969096967457803, 0.20310209830480838, 0.03752374187572526]] | null | [] | null | null | null | -27.0305 | null | 6.210074 | 1.802946 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:21 | 5344397098807927001679880743450606399262964607950083781045638822997356789344615395624710234642346598980458300444016178309317362984645734391709051861036375 | PO_5344397098807927001679880 | null | null | null | [
"water_90k_train_23060"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:31 | 66358504473506843514523934384179981374441482204094912860941738768267194683595041826582007747250582191608536178962124547154330021862488849535873252516299 | CO_6635850447350684351452393 | 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
]
]
| [
[
4.47040524,
4.19998294,
4.79758143
],
[
4.42156201,
3.98705674,
3.28830275
],
[
3.08743818,
3.34279299,
2.82431847
],
[
2.66182488,
2.9997381,
1.74538835
],
[
3.55826697,
3.7188403,
5.48821489
],
[
5.415516520000001,
4.5470031,
5.15614355
],
[
4.68528157,
4.937245470000001,
2.83257276
],
[
5.32234217,
3.19451213,
3.00778496
],
[
2.64310971,
2.83431474,
3.7241824500000003
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4898148353595146128174487549102890870773662764768129414856497975921089344314684465785583044778364132719948893544250204366656661398272163820435341963478883 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.65765822387319, -3.0030241236426485, -0.7348374645659649], [1.2984979618991939, -1.0197918263697352, -0.8965633311999802], [0.5276426905664686, -2.069525933341157, 1.7584344222461328], [0.41252456236479884, 1.0691946010224491, -0.973339638647158], [1.5088728440540151, 1.4050454950879485, 0.13213252589128513], [1.018250151526452, 0.9005989051803094, 0.947186334108287], [0.1893984180526766, 0.2726707568459507, -0.6810865156122062], [-1.9586853659626828, 1.8051245074010376, 0.5458431278694373], [-0.33884303862771853, 0.6397076178158525, -0.09776946008983702]] | null | [] | null | null | null | -7,263.376238 | null | 4.076921 | 2.017306 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:44:25 | 6683910333583595529439877335565584682026782347716865498362437199942294484590528475832934083280659566822411015599568666248907538771988818503225662121748928 | PO_6683910333583595529439877 | null | null | null | [
"malonaldehyde_10k_train_922"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 3635203109327065611622460537083911286386074560353552962186745665476942709368126975169998303926078568396123956235484330212670633155839496807742843097923140 | CO_3635203109327065611622460 | 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
]
]
| [
[
15.7573881149292,
25.625343322753906,
2.029635429382324
],
[
15.152315139770508,
24.843177795410156,
1.571144938468933
],
[
15.706721305847168,
24.468948364257812,
0.710507333278656
],
[
15.174151420593262,
23.99308204650879,
2.25303316116333
],
[
13.764410018920898,
25.370656967163086,
1.2364699840545654
],
[
13.605822563171387,
26.032045364379883,
0.21280670166015625
],
[
12.790879249572754,
25.124223709106445,
2.1161139011383057
],
[
13.058980941772461,
24.59368896484375,
2.932682991027832
],
[
11.457561492919922,
25.67473602294922,
1.978765845298767
],
[
11.107488632202148,
25.42963409423828,
0.9760156273841858
],
[
10.571040153503418,
24.923782348632812,
2.9681506156921387
],
[
10.999878883361816,
25.076847076416016,
3.9584925174713135
],
[
9.566032409667969,
25.345746994018555,
2.963549852371216
],
[
10.606864929199219,
23.851526260375977,
2.775578737258911
],
[
11.307888984680176,
27.186264038085938,
2.0760960578918457
],
[
11.660396575927734,
27.830049514770508,
3.061892032623291
],
[
10.742444038391113,
27.724409103393555,
0.993058979511261
],
[
10.568547248840332,
27.132976531982422,
0.19299930334091187
],
[
10.307663917541504,
29.09949493408203,
0.8525255918502808
],
[
10.303250312805176,
29.377216339111328,
-0.20150208473205566
],
[
10.990809440612793,
29.839488983154297,
1.2694621086120605
],
[
9.306377410888672,
29.39581298828125,
1.1651513576507568
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3870549561934083983631907420228749492973920981337268987956304717611162093859589379502675510455412781129426517018083471630532306134978065553247057071051861 | 1 | GROMACS | AMBER-03 | null | [[-0.9450882077217102, 0.30955520272254944, -0.8982313275337219], [4.059467315673828, -1.836113452911377, 0.9667018055915833], [-1.6981544494628906, 1.265876054763794, -1.4860215187072754], [-2.72349214553833, 1.466647982597351, 0.6680229306221008], [1.684374213218689, -0.3873988687992096, 0.029245901852846146], [-0.9840505123138428, 0.20488432049751282, 0.13948959112167358], [4.657930850982666, 2.1423499584198, -1.2532317638397217], [-1.4286134243011475, -0.059620652347803116, 0.8373845219612122], [-2.5835886001586914, -4.046659469604492, -0.29261308908462524], [0.17064344882965088, -1.2683461904525757, 0.31416764855384827], [1.7190366983413696, 1.4068602323532104, 2.1845107078552246], [-0.8614836931228638, -0.05928168073296547, 0.31870195269584656], [-0.5923441648483276, -1.0035213232040405, -0.5022425651550293], [-1.1041337251663208, 0.31661495566368103, -0.30650100111961365], [0.5214705467224121, 0.38717415928840637, -2.96036434173584], [1.4599738121032715, -0.15308119356632233, -1.623909592628479], [-2.082076072692871, 1.4918898344039917, 1.1066046953201294], [0.1651238650083542, -1.1967387199401855, 0.31078699231147766], [0.7102871537208557, 8.493595123291016, -4.101691246032715], [0.3317955434322357, -1.6308938264846802, -0.2514684498310089], [1.2483112812042236, -1.8844621181488037, 1.6383311748504639], [-0.5586786270141602, -4.3096113204956055, 1.7689604759216309]] | null | [] | null | null | null | null | null | 9.458834 | 2.810639 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 970559258122783005481178099438201277407461875836821391596393750633196884315825211466194440089083821174306927652446501467859567325804621302764245665895440 | PO_9705592581227830054811780 | null | null | null | [
"ala_40k_test_2681"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 10546146213176634990806649099554482856425660026293497203295262188082171791173281606495727314991272031916403478273292779264770024527784847870415073863474553 | CO_1054614621317663499080664 | 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
]
]
| [
[
10.744,
371.427,
24.261000000000024
],
[
11.655000000000001,
370.52200000000005,
24.74200000000002
],
[
12.981000000000023,
370.495,
24.295000000000016
],
[
13.420000000000016,
371.502,
23.399
],
[
12.505000000000024,
372.395,
22.923000000000002
],
[
11.161000000000001,
372.314,
23.295000000000016
],
[
9.619,
371.399,
24.451000000000022
],
[
11.411000000000001,
369.805,
25.533000000000015
],
[
13.698000000000008,
369.79600000000005,
24.667
],
[
14.455000000000013,
371.432,
23.04000000000002
],
[
12.674000000000007,
373.244,
22.251000000000005
],
[
10.417000000000002,
373.024,
23.047000000000025
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 656401348689583408717576277186237909329152879259365411549758422597557127878006266771513839735022686907921158776696545578091825345863520375917332011011403 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.097475685717408, -0.3060830198104813, -0.44054638837285537], [0.8821643224003621, -1.5085876641116505, 1.1837457264623694], [-0.36349501225471065, 1.5597046380567305, -0.5242905537255881], [0.7494262922085019, -1.7049190564653358, 0.29803830963048533], [-1.3613750253680315, 1.6451597795713193, -0.9702046614733753], [0.47029489361037824, 0.00502060352498556, 0.9281233901056871], [1.5210390745742073, -0.11618152582855894, 0.3360188582044117], [-0.3060961331314298, -0.028890207159248796, -0.14277846293145166], [0.35505690244625876, -0.6249558986527624, 0.349194623538411], [-0.1375724745148852, 0.39071514432458593, 0.0698278096070687], [0.7749598014268542, -0.32690822236445666, -0.07823719499820472], [-0.48692196012925987, 1.0159201960753703, -1.0088889582715395]] | null | [] | null | null | null | -6,354.021228 | null | 2.345462 | 1.39251 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:48:50 | 9716984042503362259559830321991007560346870649025445926638918203387709846246670549021943363784013947651208158505433791096448955330847690407301976065166394 | PO_9716984042503362259559830 | null | null | null | [
"benzene_10k_test_5177"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 8023808723158063203477133976307407211878967516671916469958545512391613959491974809467617913049175625959851435659732357087728359131145084963349691404663861 | CO_8023808723158063203477133 | 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
]
]
| [
[
10.596297769470215,
2.44619,
1.48668
],
[
11.371147769470214,
3.11227,
1.78626
],
[
10.708877769470215,
2.21598,
0.540791
],
[
7.458697769470215,
3.83965,
9.387817769470214
],
[
6.6911277694702145,
3.42579,
9.910687769470215
],
[
7.109747769470215,
4.22288,
8.538077769470215
],
[
3.75134,
3.39165,
3.29488
],
[
4.50258,
4.10456,
3.37818
],
[
3.33425,
3.23041,
4.17088
],
[
12.430307469470215,
4.10044,
2.30351
],
[
0.793298,
3.59958,
1.90047
],
[
0.195686,
4.5442,
3.21663
],
[
11.559420769470215,
2.80524,
10.835947769470215
],
[
12.432110569470215,
2.70536,
10.335997769470215
],
[
10.877797769470215,
3.38394,
10.307627769470216
],
[
6.3643877694702145,
4.25188,
6.666987769470214
],
[
5.46093,
4.70703,
6.529157769470215
],
[
6.6643577694702145,
3.72513,
5.82148
],
[
7.417827769470215,
6.273657769470215,
7.928067769470215
],
[
7.172157769470215,
5.61131,
7.206697769470215
],
[
7.779507769470215,
7.189947769470215,
7.557997769470215
],
[
7.8249477694702145,
1.22097,
8.729557769470215
],
[
7.138467769470215,
1.0817,
7.972807769470215
],
[
7.698177769470215,
2.14543,
9.008117769470214
],
[
4.35648,
5.86393,
6.2318077694702145
],
[
4.37549,
6.03951,
5.20062
],
[
4.16347,
6.730877769470215,
6.717527769470215
],
[
6.17256,
5.74328,
0.241473
],
[
6.11541,
6.13851,
11.741188769470215
],
[
6.9445277694702146,
5.08301,
0.282728
],
[
7.204467769470215,
9.732877769470214,
10.923987769470214
],
[
7.681607769470215,
8.847867769470215,
11.058927769470214
],
[
7.839867769470215,
10.529537769470215,
11.039997769470215
],
[
4.71255,
10.740297769470216,
10.938097769470215
],
[
4.26869,
10.189997769470214,
10.174877769470214
],
[
5.56199,
10.298797769470214,
11.113717769470215
],
[
5.15078,
3.20666,
10.535077769470215
],
[
4.93499,
4.05618,
11.080917769470215
],
[
5.10933,
2.37156,
11.150317769470215
],
[
9.034047769470215,
8.868547769470215,
7.5053877694702145
],
[
8.245327769470215,
9.142447769470214,
6.923247769470215
],
[
9.161937769470214,
9.610927769470216,
8.202347769470215
],
[
10.302187769470216,
2.28342,
6.250407769470215
],
[
10.349687769470215,
2.71159,
7.192677769470214
],
[
11.266537769470215,
1.91267,
6.10142
],
[
3.1056,
7.346847769470215,
10.394297769470215
],
[
2.38441,
6.759767769470215,
10.063267769470215
],
[
3.18787,
7.399697769470214,
11.420887769470214
],
[
10.856217769470215,
6.635727769470215,
8.670217769470215
],
[
10.175037769470215,
6.971147769470215,
7.997827769470215
],
[
11.007187769470216,
7.202667769470215,
9.483167769470215
],
[
2.05357,
2.48961,
1.40261
],
[
1.63302,
1.62946,
1.7416
],
[
2.84455,
2.74146,
1.99283
],
[
2.23678,
12.159503769470215,
11.065227769470216
],
[
1.62721,
12.108554769470215,
11.914958769470214
],
[
3.08313,
11.609249769470214,
11.113777769470214
],
[
3.61406,
8.790457769470216,
1.01853
],
[
3.65504,
9.518597769470215,
0.276773
],
[
4.48983,
8.291227769470215,
1.05301
],
[
9.976057769470215,
3.95979,
9.166977769470215
],
[
8.920277769470214,
3.95554,
9.166297769470216
],
[
10.302667769470215,
4.92522,
9.224317769470215
],
[
0.0422171,
0.0770461,
3.32299
],
[
11.864071769470215,
11.776206769470214,
3.37987
],
[
0.24999,
0.582874,
4.17838
],
[
0.587674,
1.53684,
6.0532
],
[
0.709951,
0.883462,
6.844037769470215
],
[
1.41618,
2.15028,
5.9532
],
[
12.132565769470215,
10.613807769470215,
6.12872
],
[
0.224679,
11.134587769470215,
6.823157769470215
],
[
11.209927769470214,
11.045167769470215,
6.0435
],
[
2.01607,
10.024287769470215,
5.11788
],
[
1.14148,
10.415197769470215,
5.39811
],
[
2.5984,
10.682687769470215,
4.632
],
[
3.60749,
11.703106769470216,
3.64633
],
[
4.39,
11.057617769470214,
3.40265
],
[
3.95559,
0.24065,
3.70359
],
[
2.04995,
3.67892,
11.188387769470214
],
[
1.93302,
2.82115,
10.640227769470215
],
[
1.96113,
3.44135,
12.180896769470214
],
[
4.31446,
2.12831,
8.247287769470216
],
[
4.73396,
2.69973,
8.971717769470215
],
[
4.93673,
1.43293,
7.813237769470215
],
[
2.98116,
8.358097769470215,
6.746187769470215
],
[
2.20619,
7.652597769470215,
6.894167769470215
],
[
2.70423,
8.849527769470214,
5.91362
],
[
8.889037769470214,
7.462487769470215,
11.376407769470214
],
[
8.524257769470214,
6.907407769470215,
10.612267769470215
],
[
9.919637769470215,
7.382797769470215,
11.410267769470215
],
[
7.120757769470215,
2.45057,
4.55552
],
[
7.723677769470215,
3.00079,
3.98305
],
[
6.999887769470215,
1.58586,
3.94708
],
[
6.09839,
2.46899,
1.31029
],
[
6.02399,
1.66454,
0.691891
],
[
6.00406,
2.17735,
2.27746
],
[
11.268637769470216,
7.879247769470215,
5.85029
],
[
10.449767769470215,
8.256797769470214,
6.2826477694702145
],
[
12.001720769470214,
8.531277769470215,
5.59883
],
[
6.23233,
0.705537,
6.618757769470215
],
[
5.80436,
12.405634269470214,
6.0497
],
[
6.496457769470215,
1.44759,
5.98849
],
[
0.365506,
9.896047769470215,
10.695497769470215
],
[
12.303702769470215,
10.711427769470214,
10.390767769470216
],
[
1.3794,
10.068487769470215,
10.511297769470215
],
[
9.733197769470214,
12.129481769470214,
5.63233
],
[
9.843537769470215,
0.636566,
5.9475
],
[
9.340077769470215,
12.138770769470215,
4.70391
],
[
3.23197,
9.622037769470214,
9.139417769470215
],
[
3.40898,
9.371977769470215,
8.146477769470215
],
[
3.11759,
8.739337769470215,
9.656697769470215
],
[
9.013767769470215,
4.7028,
3.58827
],
[
9.034507769470215,
4.57143,
2.56143
],
[
9.889697769470216,
4.26403,
3.95539
],
[
6.02615,
10.223087769470215,
3.49133
],
[
6.354167769470215,
9.687897769470215,
2.70484
],
[
6.1559,
9.681797769470215,
4.34891
],
[
11.553195769470214,
7.517357769470215,
11.280877769470216
],
[
11.973508769470214,
8.437397769470214,
11.231487769470215
],
[
11.809511769470214,
7.1036877694702145,
12.192340769470215
],
[
6.496717769470215,
8.184257769470214,
1.73223
],
[
7.139467769470214,
7.7692977694702146,
2.38624
],
[
6.508847769470215,
7.597337769470215,
0.85617
],
[
5.75979,
6.363387769470215,
10.152357769470214
],
[
6.245677769470215,
6.3828,
9.264607769470215
],
[
4.74413,
6.506397769470214,
10.017327769470215
],
[
7.067827769470215,
0.22212,
3.20813
],
[
6.472187769470215,
11.812247769470215,
3.11891
],
[
7.874017769470215,
0.0813413,
2.58703
],
[
5.99498,
0.729807,
11.647701769470215
],
[
6.804797769470214,
0.328484,
11.179047769470214
],
[
5.33778,
12.349399069470214,
11.700500769470215
],
[
0.841009,
5.64484,
9.691927769470215
],
[
1.21714,
4.88488,
10.254657769470215
],
[
0.0319522,
6.0127,
10.180677769470215
],
[
0.119147,
5.61941,
4.53649
],
[
11.852455769470215,
6.374817769470215,
4.51077
],
[
0.739266,
5.79489,
5.32308
],
[
11.282637769470215,
10.171467769470215,
2.33254
],
[
12.215425769470215,
9.816287769470215,
2.26728
],
[
10.660607769470214,
9.397577769470214,
2.49708
],
[
1.75075,
11.884115769470215,
7.962747769470215
],
[
1.44751,
0.0125599,
8.729267769470216
],
[
2.60051,
11.409657769470215,
8.286657769470214
],
[
8.320847769470216,
7.446317769470215,
3.72435
],
[
8.846927769470215,
7.978847769470215,
3.04956
],
[
8.738207769470215,
6.523847769470215,
3.78605
],
[
4.72284,
7.343367769470214,
3.88183
],
[
4.75924,
8.062217769470216,
3.1608
],
[
5.15285,
6.466717769470215,
3.64309
],
[
9.376077769470214,
8.210617769470215,
1.43146
],
[
8.688927769470215,
8.456127769470214,
0.738509
],
[
9.838307769470216,
7.383687769470215,
1.07008
],
[
3.18791,
3.2811,
5.8826
],
[
3.63098,
2.65635,
6.588727769470215
],
[
3.36257,
4.23102,
6.03436
],
[
0.839939,
6.643137769470215,
7.030047769470215
],
[
12.334827769470214,
7.0335877694702145,
6.991367769470215
],
[
0.94538,
6.22474,
7.954377769470215
],
[
11.840493769470214,
6.888517769470215,
1.44431
],
[
0.125408,
7.451767769470215,
1.88864
],
[
11.984286769470215,
5.94896,
1.70683
],
[
1.98105,
11.530124769470214,
1.46097
],
[
1.17139,
11.827691769470215,
2.00392
],
[
2.64906,
11.097627769470215,
2.06637
],
[
1.27648,
8.306177769470214,
2.66171
],
[
2.14238,
8.445747769470215,
2.12858
],
[
1.45909,
8.373957769470215,
3.64259
],
[
11.350507769470214,
12.284996769470215,
10.159237769470215
],
[
11.431417769470215,
0.866588,
10.337517769470214
],
[
10.752657769470215,
12.086654769470215,
9.388747769470214
],
[
8.329767769470216,
3.95406,
1.03155
],
[
7.474897769470215,
3.41475,
0.920574
],
[
9.110097769470215,
3.29719,
1.02046
],
[
9.566087769470215,
11.823857769470214,
8.217857769470214
],
[
9.606977769470214,
11.735893769470215,
7.215237769470215
],
[
8.770767769470215,
12.417916269470215,
8.534597769470215
],
[
8.782807769470214,
11.834302769470215,
11.626842769470215
],
[
8.893287769470215,
11.595179769470215,
0.160324
],
[
9.657127769470215,
12.067725769470215,
11.240047769470214
],
[
1.79582,
1.78557,
9.446377769470214
],
[
2.61494,
2.07216,
8.919967769470215
],
[
2.12377,
1.10742,
10.141567769470214
],
[
6.835607769470215,
9.012327769470215,
5.68104
],
[
6.04752,
8.414097769470214,
5.81657
],
[
7.598637769470215,
8.522537769470215,
5.14372
],
[
5.94802,
5.23774,
2.96681
],
[
5.85577,
5.3648,
1.94588
],
[
6.957227769470215,
5.17785,
3.17687
],
[
9.551287769470214,
12.020403769470215,
2.11314
],
[
9.978037769470214,
0.495214,
2.00272
],
[
10.217977769470215,
11.265497769470215,
2.08065
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9625127535253120658291176196509125250368240424849809522818611982661739109312360945082425398267466150401365668589875138268677383580727771117309255259943836 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.797101713231098, 2.662125572190046, 3.6831476480148755], [-2.652823960604531, -2.179252679471235, -0.6871180701909584], [0.5542156031173625, -0.7836336734817776, -3.3285069027064433], [0.5383963587985006, -1.1161760445991677, 1.41095257175467], [-0.5246932853205392, 0.13165791577986966, 0.5002359010117725], [-0.6948455628927708, 1.0541826463583648, -1.9623841960198642], [2.9018382933255626, 1.757870160776947, -3.0581010315465567], [-1.2084679790395012, -1.3454857045721431, -0.49119447436571245], [-1.3833512860941557, -0.5094464478684783, 3.231232426675548], [0.7250313522852043, 0.3111460626213112, 0.29936618948748767], [-0.4045108262953307, 0.45969041461337384, 0.5971374452961165], [-0.11968290394145491, -0.45668094214701144, -0.8906390662482893], [-0.9328063721026238, 0.12335107794620416, 0.2897163637246688], [0.38274895795931746, 0.09750604062701101, -0.3490706193962668], [0.8074232497792764, -0.9525891003325163, 0.2571767679132994], [1.0225788490459018, -1.6200458619319944, -1.6829845987861505], [-0.16813801249928448, 0.26549878320176645, -0.031472534010508], [-0.5129025711475717, 0.7667259888328625, 1.5312750970056181], [1.5149224735608737, 4.537581979938007, 0.006034556029092145], [-0.3065828524248369, -0.82463881993988, -0.8397815834161588], [-1.0159831608307184, -3.0111723413001963, 1.077751065457327], [-1.2743988426973893, -3.3243482800908217, -1.9922013900814033], [0.8860468020669092, -0.6958949754819058, 0.3773397130680488], [0.2598072376511891, 3.899794974267709, 1.6912888347704216], [-0.1061901466228862, -0.08062307354734412, -2.9183947283062133], [-0.10679420932398749, -0.07474853125601678, 2.565471203598184], [-0.34043855038828263, 0.4851451745233845, 0.2840061715867639], [0.20294642098270116, 0.3586523634332617, 0.21962470924333016], [-0.2650811863739413, -0.23415560447032416, -0.24956375658484717], [0.23205938114144864, -0.15339853567916076, 0.11173078490857967], [-0.09422771038987846, 0.3732309592324891, 0.18921906357705723], [0.38351086619035474, -0.2770054621491623, -0.03650433728294072], [-0.1163230490899598, -0.22634615351258341, -0.03892041463071952], [-4.350032002747553, 0.663593015248572, -1.2780544410967316], [0.03274661629486239, 1.3527925649551702, 0.8419541276606078], [4.294755712360345, -1.62780370954341, 0.844612350458706], [-0.42417430309463966, -0.06915498869930078, 2.2376598619632166], [0.24999089352711906, -1.1600345525599596, -0.9010898279830636], [0.3044233174273607, 1.1687680936943312, -1.125547038835204], [-0.3347699878406905, 0.8399507036268047, 0.5269482214624822], [-0.1075591530459851, -0.15562745332715827, -0.29924216799968084], [0.32981129653624464, -0.6845942762782452, -0.4261599478242468], [3.247719479005677, -0.3249527764334889, 2.194924485657739], [-1.0051854858433373, -0.3578518611028719, -1.677169465389332], [-1.9861130624981571, 0.8461474416014902, -0.4557529491962887], [2.815678050625051, 1.9112405097543332, 2.239541866358608], [-2.495143214463507, -1.9698992043544552, -0.6493262077351248], [-0.547745670956249, -0.39041704176662106, -1.3479574614969654], [-0.30251919731211613, -1.654823915505808, -0.9975273757920463], [-0.13432090863519122, 0.5989413942096709, 0.24901042994693962], [-0.009646009717040206, 1.2408393219233564, 0.95068107744318], [-0.5413364486143417, -0.13502600982111418, -0.2242885242830604], [-0.02489865796608229, -0.11780133318762975, -0.1756361088128108], [0.40072426814312945, 0.3983366376820644, 0.2568615104949932], [-2.239025832895355, 0.7837290746262443, 1.4805693887215032], [1.9972880056477478, -0.2746412483326482, -1.7996124978968384], [0.6503019012580808, -0.48565253515532175, 0.41167285039539436], [-0.23748640533691348, 1.76563234480402, -1.8363419385165642], [-0.3241019716814712, -1.3822801914267329, 1.6892420465800424], [0.6093010912156361, -0.34834340249049023, 0.2544183739135111], [-2.217621285209527, 0.8334287344778002, -0.17663565262188363], [2.6056394218343732, -0.30345196032006216, 0.21991568273395395], [0.19808182989802486, -0.14451408727990522, -0.47175432297276904], [3.4864001332146892, 3.5846372935215687, -1.3637506873218816], [-2.803249883350419, -3.180864958812724, 0.8302154504755312], [-0.43192217695004276, -0.2534222992369643, 0.5438862610210004], [1.343690428489904, -0.17561746222548322, 0.8844119733640005], [0.07027291665582562, 0.9224163201870557, -1.1024903167838367], [-1.3571940268476166, -0.8232121391885352, 0.14803699136012544], [-0.6563121733594905, 1.0020459209072476, 0.33975383035595036], [0.28955808455316706, -0.4062111348746689, 0.11168134977008323], [0.11222079987788654, -0.2867498217733164, -0.2706755962137888], [1.3014624128163632, -1.9564693250629213, -1.0374831096610138], [-2.0001673856443825, 0.8505358942469641, 0.7079935751665617], [0.7389035459738115, 1.2800665379618499, -0.7645447717570983], [3.0302135424526417, 0.9373509357117706, -0.2621940008291227], [-1.5120040658233207, 1.199023265737286, 0.702772530714832], [-1.097499102361959, -2.291613545574861, -0.13254254457401654], [-0.3189854348470893, -0.22397109865692533, 1.1277672836518864], [0.16874988074856942, 0.5625848853364972, -0.34794662045782143], [0.21783507050144577, 0.2307215969110844, -0.35801187484063673], [-0.7959621031962852, -1.1837374005443069, -1.8158090103779099], [0.6679988135566761, 0.16452664553964957, 0.7691630544324239], [-0.09937243392603463, 0.8285806217726227, 0.7154695557602343], [-2.0283020504307796, -4.338280316315504, 1.8165245189614112], [2.519756709735947, 2.0286533000990437, 0.08624653737209742], [-0.05364362989212732, 1.6714974337092139, -1.1277065738326804], [0.625649378244723, -0.14150808394606887, -0.36479836534475374], [-0.24597927540228928, -0.24007004178570127, -0.21725702629428997], [-0.9188647957634953, 0.349012945068021, -0.10486493799792893], [-1.3459106733065864, -3.867731516895543, -2.4496325321371764], [1.276697142995908, 1.8874292513785467, -0.06665677963896738], [0.11195280939024792, 2.2008306837833667, 2.939417671414174], [0.19803066019326537, -0.04978595452314172, 0.36017617989533623], [-0.015598737582673765, -0.07148060841646242, -0.6108275095271052], [-0.1567757361932862, 0.19885718101760064, -0.024726415536163105], [0.6582895788993484, -1.9336944700292968, -1.2565328101881483], [-1.0365594531259485, 1.3476755944792225, 0.7737379729511737], [-0.2236055388169911, 1.0131861727315776, 0.3652745037839563], [-1.4266937605916954, -1.5096667377838833, -0.6740828047242647], [0.6542827308317419, 0.5946526791243215, 1.1186391286926747], [0.7051358772482147, 1.0450675006461259, -0.4650762428600916], [3.4457635820874812, -0.31289623998071164, -0.27179612601970815], [-1.0245475817544443, 0.9977528694062406, -0.1634286650951496], [-2.612217764386926, -0.6786013498394659, 0.4723397390865427], [0.2659536732042469, -1.3747174825199084, -0.37939951050540055], [0.10539701619911433, 1.57368090572112, 0.5120613065100007], [-0.34746441103669823, -0.20160039756258746, -0.6363299700093493], [0.4588231314818573, -0.839603790374198, -1.6520919736415312], [-0.6301549141129515, 0.4336038389420533, 1.357107298534465], [-0.05742541798710523, 0.3390682430404865, -0.11599434878311504], [2.8291469576575032, -1.434104694950504, -0.930581790870284], [-0.6213866816533191, 0.2489440827873786, 1.2172578935774214], [-2.407699392728351, 1.2226654039024272, -0.321393446461745], [-1.003715440935417, 0.8574307951425206, 0.366650882113673], [0.3361316223571715, -0.8523311703292034, -1.1141899662279948], [0.22511938152305325, 0.3044983374182369, 0.26109818859245154], [0.09636035961027764, -1.428328589294604, 1.1256034122387526], [0.4338540501254958, 1.0829374185837959, -0.555343071188334], [-0.4489317673669111, 0.3896820193126607, -0.7050014483628296], [-0.7081453497145772, -1.6221837148511828, -4.07579707656202], [0.7152787534713008, -0.2976923330436608, 1.1895135062002071], [-0.23681252634372513, 1.810778768215114, 2.7472797664579987], [-2.0306393784702164, 0.42190332221476357, 0.4197286097624858], [0.6758000253246674, -0.13438031752970012, -0.672625769063317], [1.4072622820300669, -0.036076376421693875, 0.23381996589842727], [-0.9374940374284708, -1.8594333518931923, -1.4618317366650881], [1.1891752657789156, 1.5837760813719726, 0.8180864958812725], [-0.06645556995245554, 0.27838314140357634, 0.6545776070964575], [-2.043852436978871, -4.033660125617288, 0.04698593093304054], [0.5647921209062068, 0.9421947120012905, 0.03103303828361199], [1.434928613925445, 2.9886489983747113, -0.10295431325919797], [0.38792577097133973, 0.08521360316246121, 0.5026989851052794], [0.5736210631850452, -0.48966805605424335, -0.08641739214900618], [-0.28381406837313294, 0.44517209499178684, -0.3615564609991449], [-1.2510038802247305, 1.5370902304024368, -0.3985100943083677], [1.164956384331316, -1.4473914725253376, 0.1587136803506599], [0.01908022889336407, -0.16872949959497877, 0.32656895854907003], [-0.2233024233625261, 0.42038384216834657, 0.3519742833205842], [1.5975572103317703, -0.4108992338420816, -0.2491322832269177], [-0.8607785080301745, -0.7542891487269151, -0.18939252020336056], [1.1040774449145119, -1.0172493942027327, -0.38114361688288034], [-0.7651388607021872, 1.0213689890774362, 0.7994485813849818], [-0.7973454197910541, -0.10490656758824173, -0.6907606593433279], [-0.6936573850025932, -0.18843070321050867, 1.058983058491309], [0.598681209270216, 0.7517089814106535, -1.0043355483744512], [-0.03418925505582701, -0.72349626114242, 0.3615551600744476], [-1.3848473494960218, 1.9784462796155509, 1.3240291198984238], [0.25544003344243754, -0.5951166755996828, -0.029703623335466847], [1.0213342977521755, -1.151747662238319, -1.2220929970356262], [0.14876724375686237, 0.0015196578394589542, 0.7198363263274201], [-0.6136765346141371, 0.6050383946242323, -0.5390424847314804], [0.7866041182072218, -0.12597460941904173, 0.3989034072085104], [-0.30402696903625764, -5.388039818703135, 0.4938743792420986], [-0.7638335995892547, 1.660383200378829, -0.9712703789853828], [0.8254063655112721, 3.639926593155748, 1.0394691880321867], [0.14723215261407807, 0.11451823289327387, 0.6674090610272448], [0.4417810179475571, -0.15777397907766172, -0.50325404630945], [0.11419733813461275, -0.294322938077719, 0.10773044146445959], [-0.15144584770855124, 1.9923575010450763, -0.8184507547965093], [0.0714506871484251, 0.4252779208794945, 0.08277827212916275], [0.2091518317887021, -3.009364055970984, 0.701567007162024], [-1.4527859736033706, 0.5995398195704172, -1.1178499010429945], [-0.04096746300603803, 0.10411213623977256, 0.00826872074003535], [1.048662389226262, -0.427087073491838, 0.9349138701122091], [0.37582803856981545, 0.15290244972793327, -1.6625123804667024], [-0.46959478797529286, -0.03404368158220196, 0.08338883945375039], [0.28171611047799444, 0.19475796729648767, 1.4868745370876286], [1.8722431237456918, 2.7118078863789714, 2.7099865918027866], [-0.2356026663752595, -2.1997725983629164, -0.44836803333142533], [-1.6835873605625544, -0.41222314154234163, -2.107060031603797], [0.32156430123865376, -0.0281759908276136, -0.19128276378850087], [-0.7154131823566858, -0.17209065537117116, 0.18506477737709295], [0.36537987868443556, 0.2778055308379863, 0.11401824416795457], [-0.7354127313694574, -0.12746633640525018, 2.3739403968340698], [-0.22377335810293958, 0.2402877298517119, -1.3870632578970465], [1.193576727671362, -0.45765229925430995, -0.7078418006185463], [-2.644034046066611, -0.7993358345778846, 0.993871777392704], [0.01130286741148942, 0.039237580071915114, 0.5816044044106551], [2.7243531368763585, 0.7565093935435974, -1.5050224366146123], [0.23273889747499188, -0.45189353926104003, 0.4994466733620924], [0.2838708754182473, 0.372359339685315, -0.6793992503204611], [-0.6296822448062749, -0.349353787338707, 0.05787250244140202], [3.7784880826624896, -0.9151701696232348, -1.4755348101430497], [-1.36588854024107, -0.9835641173746299, 0.2313156858561732], [-2.3209927616549844, 1.287143568315025, 1.3186823193926243], [1.7716122619958268, -0.13458673091500103, -0.9746961473548732], [-0.2799069578656509, -0.20779800282040473, 0.8904829552846163], [-1.3966293908376741, -0.08155280106432986, 0.15093848707661406], [-2.3575834369736675, 1.9142196273110925, -0.2551876540511662], [0.40565390546266955, -0.014553184403473989, 0.02814815103909192], [1.45013208722093, -1.0760121627786365, 0.0727871704540921]] | null | [] | null | null | null | -25.715934 | null | 5.419162 | 1.817526 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:29:58 | 9855375229302439039757926973565427259082266379387350934561475853925544461612629889527285212381433036841924648787461891895939998226778723694985094226859581 | PO_9855375229302439039757926 | null | null | null | [
"water_90k_train_22601"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:31 | 2871447744306286478133005955286713369164888991706975373774216543107671876301868263876746556732619440303583788366551983468741319584057981250102098743075025 | CO_2871447744306286478133005 | 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
]
]
| [
[
5.46386201,
4.01355217,
3.7499759399999997
],
[
5.21296236,
2.6342254699999996,
3.88761981
],
[
3.84418457,
2.1979648,
3.98392665
],
[
2.7810949999999997,
3.06382961,
3.7851226099999997
],
[
3.0680017299999998,
4.4258933,
3.6859439299999996
],
[
4.33423007,
4.95923812,
3.62710135
],
[
1.5845315899999997,
2.6255448899999996,
3.86759077
],
[
4.28060286,
6.19367998,
3.62282444
],
[
5.94777891,
1.9216653599999998,
3.8051943599999998
],
[
3.47295131,
1.2951816799999998,
4.1754511899999995
],
[
2.41330062,
4.99213092,
3.0822479499999997
],
[
6.4633076,
4.39681067,
3.58175703
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1240907287520586492930972372054335395461952272966974889002852307383835070402068562873457681682970523207966259449217585225349195374694702963341961902724798 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.8054267035557825, -1.7008417418610742, -0.24307690528754314], [-3.458662259736836, 3.5597151357789785, -0.24326252347917307], [1.9861824688903735, 2.1249402972030795, -0.5222877327992222], [-3.597970186074241, -0.567317522966367, 0.9355091282782254], [-1.4661925908854552, -1.8316906097983277, -1.7893046876956906], [0.10636318563074759, 1.2160236514711107, 1.2692405534381868], [2.8160942983427635, 0.9031384030609482, -0.6123077746039881], [1.917103340019015, 0.21056194320557434, -0.6493320882601931], [1.7140098106265853, -1.8476357668012526, 0.15821338880907382], [0.32102590631255046, -1.342799118617316, 0.20095351365454192], [0.3160412723400775, -0.6796778236786163, 1.3679492019718833], [0.15143145808920236, -0.04441684699693783, 0.12770592598289884]] | null | [] | null | null | null | -11,279.116132 | null | 4.969215 | 2.419379 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 10130505491585892406673141605105890006616499554894347150645822056891990826317362235028299068166038304727916092135886424005345617912092067497188439850909213 | PO_1013050549158589240667314 | null | null | null | [
"uracil_10k_test_4240"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 11830562990694231671103840831868003989101534805475010741891429078963571775767782998796427002740327735582218287104670691916257278134617881303249298155442487 | CO_1183056299069423167110384 | 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
]
]
| [
[
167.5179,
196.2405,
170.0796
],
[
167.5924,
197.1641,
168.95589999999999
],
[
168.84189999999998,
197.6505,
168.63629999999998
],
[
169.97449999999998,
197.236,
169.2685
],
[
169.921,
196.2724,
170.31259999999997
],
[
168.6635,
195.7892,
170.7369
],
[
166.5702,
195.9504,
170.53979999999999
],
[
166.63729999999998,
197.469,
168.5701
],
[
169.054,
198.3939,
167.884
],
[
170.9098,
197.63889999999998,
168.8396
],
[
170.8868,
195.928,
170.74009999999998
],
[
168.55509999999998,
195.1386,
171.60809999999998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4073743625158138767690197504536993004344727196162991870755300129619750467275522908574546263231533315640287357527417966547436979913512426195585826058857830 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.10265170082894921, 0.947662238318997, -0.7822283278954681], [-0.4092361490547481, -1.6820519225065174, 2.6723449427853323], [-0.6029167772452658, 0.7146385250636151, -0.9720842374759979], [1.3858844466646891, -1.3272241909549307, 1.0271289632670901], [0.5883297687996628, 0.2880821768112774, -0.45630422904600587], [0.5829826560719359, 0.6007892970323306, -0.3179618152582856], [-0.21406809560235415, -0.01052781116817834, -0.49215917073856097], [-0.22971540971322416, 0.4166870131289321, -0.6347659116099723], [-0.624313970370139, 0.3505915044413569, -0.6043305181322884], [-0.06937758558783583, -0.3267739669356978, 0.6610612423310489], [-0.6702093448022854, 0.10103564013300653, 0.010204037029520583], [0.1599900088983249, -0.072901946703717, -0.11090809747568571]] | null | [] | null | null | null | -6,354.066743 | null | 3.184054 | 1.127476 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 10268921027847118798756230398997149265402053385450386685411835795873403737409776499086980654872284206810329154505233383467516304044987698850240120539151927 | PO_1026892102784711879875623 | null | null | null | [
"benzene_10k_train_4379"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 5221237796126600109980485722940790539517102734381950783527436254962629193440566983593873728639071139506898504968360083706106764108083739222198124474666016 | CO_5221237796126600109980485 | 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
]
]
| [
[
5.40301181,
3.92926632,
3.41546877
],
[
5.06686537,
2.66016498,
3.75624095
],
[
3.8269245,
2.26870549,
4.03593792
],
[
2.68503235,
3.11919229,
3.83507395
],
[
3.0845651199999997,
4.39744785,
3.87970174
],
[
4.36217178,
4.92712551,
3.6465746699999997
],
[
1.52538224,
2.68466901,
3.81356322
],
[
4.55346403,
6.15126691,
3.74820086
],
[
5.70318689,
1.74078884,
3.6641564
],
[
3.65382128,
1.22959532,
3.98398861
],
[
2.3914048699999997,
5.12501068,
3.99678575
],
[
6.44401656,
4.07559338,
3.17614449
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11812440435830302080707593513601252992492717014597317648058884845813196872062050234694072286979462876385205659133709859517838143164436447484373629742142116 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.351584362539804, -0.7488704371453707, 0.6051447938902023], [1.7346112430936294, -1.1708564401720294, -1.218045050389437], [-2.7033849880813987, -1.894075142491988, -0.12907529270398085], [-0.8838897734450942, -2.5760370271855955, 1.0683614393211747], [0.017222485810806914, 1.63287724123272, -0.3384914574701891], [1.797893149461886, 1.405849884789529, 0.2928548127917522], [1.2225056215762802, 0.5847985553508784, -0.1481829521120616], [-0.44935793827282056, -0.9033046444414232, -0.3509986851503949], [0.21933796513408324, 1.19580279982844, 0.18835839303527943], [-0.20430241298358676, 1.494816585840482, 0.1917383988650084], [-0.5024923716548518, 0.15369921925835553, -0.07657912401878712], [0.10344138191017056, 0.8252994051270023, -0.08508527606226632]] | null | [] | null | null | null | -11,279.580202 | null | 3.303403 | 1.682812 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 10761371061598975732839276931052140793316540511685252142502620421288890797985344446540011515656378767707219625093335529085700408528836479410717531350911567 | PO_1076137106159897573283927 | null | null | null | [
"uracil_10k_test_1913"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 11756962449176404934071304074337513524247540901098489914457668577177108753648575051618722491012779952493324028426266644756826368148347976634315870287513200 | CO_1175696244917640493407130 | 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
]
]
| [
[
3.5684068599999996,
3.27006739,
4.48561285
],
[
2.35866533,
3.90346492,
4.66918624
],
[
2.30632563,
5.23132783,
4.9288153999999995
],
[
3.4032431,
6.05535848,
4.8928888
],
[
4.67463258,
5.40940363,
4.670594009999999
],
[
5.85775869,
6.21823914,
4.69480395
],
[
7.06378203,
5.54065911,
4.82524881
],
[
7.09168865,
4.09835646,
4.75300673
],
[
5.9735564199999995,
3.33919833,
4.50112717
],
[
4.75955996,
4.005524599999999,
4.63932904
],
[
3.6056190299999997,
2.24538043,
4.11166796
],
[
1.4026924199999997,
3.3838342299999997,
4.47745322
],
[
1.31332382,
5.53872359,
5.16577586
],
[
3.42945675,
7.09793032,
5.29549216
],
[
5.83228055,
7.31169666,
4.715435579999999
],
[
7.99633505,
6.10230788,
4.89292354
],
[
8.07286454,
3.6289811199999997,
4.83750575
],
[
6.09068088,
2.26770419,
4.21182505
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5071371504841477132131826045476276630006811727105047613512459219803857788772816722649629679863295836509835795466679147902081644642639351427982384535404589 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.8119540143067024, -0.15798283535670488, -0.2006235210112348], [-0.08139799993712198, -2.7214099378721723, -1.2360508878811058], [-0.6376412993332328, 2.102754498575921, 0.5745397645152841], [0.9681498628370047, -0.2700460092313617, 0.6916039015230359], [-0.17098873947768742, 2.4245321264438093, 1.0138125262136326], [0.5589968790968286, -1.1852712622265238, 0.39570608287020415], [-0.49254136900425494, -0.47740648057806157, -0.3015197772079728], [1.1280316841944587, 0.8241959240598217, -0.23289928307557678], [1.61367810402801, -0.12048011182531877, 0.2795069394857531], [-1.0786320483666458, -0.9802157738875792, -1.5565785249638775], [0.09632008993205703, -0.14851190517603247, 0.3804401954097305], [0.42877083911811176, -0.056596382773675534, 0.2977028053465403], [-0.7279136338491066, 1.0763720650271544, 0.24364320387181207], [-0.31884064951917823, -0.6383692939664847, -0.7658543541515976], [-0.2121504360352672, -0.13685399111771981, -0.05660668269774489], [0.0736689569153254, -0.12190510132035184, 0.12873405097760154], [0.062469439477730766, -0.08633086357224383, -0.1852866340741666], [-0.4016120393317236, 0.6744420280396972, 0.5295040965164706]] | null | [] | null | null | null | -10,490.145325 | null | 2.99007 | 1.233325 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 13044807782480172353418084825473128960108457712701632748971403165328058445342057594410037504145497739537985088557464062000697158976567649642393939550850090 | PO_1304480778248017235341808 | null | null | null | [
"naphthalene_10k_test_2970"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:43 | 334738609163967520547179434148691985246523350095944041470533951110719045109318339969054424676000503811335157259823975987584138745406153369356554541325596 | CO_3347386091639675205471794 | 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
]
]
| [
[
6.756387769470215,
6.839817769470215,
7.576307769470215
],
[
6.356107769470215,
6.706137769470215,
8.508257769470216
],
[
7.752777769470215,
6.9342777694702145,
7.692367769470215
],
[
4.98016,
8.028717769470216,
5.7701
],
[
5.69679,
7.359667769470215,
6.01348
],
[
5.14821,
8.619687769470215,
4.96755
],
[
4.54071,
12.337289769470216,
7.460047769470215
],
[
4.76753,
12.023542769470215,
6.518307769470215
],
[
5.3356,
0.11999,
8.082787769470215
],
[
1.02763,
1.59763,
11.948806769470215
],
[
0.740662,
2.44647,
0.00213553
],
[
1.65141,
1.90344,
11.181617769470215
],
[
11.804466769470215,
7.924457769470215,
0.0581917
],
[
11.980359769470216,
8.706237769470215,
0.651824
],
[
10.833977769470215,
7.870377769470215,
12.187635769470214
],
[
2.29838,
11.838619769470215,
4.47001
],
[
1.37628,
12.157473769470215,
4.13954
],
[
2.20675,
11.203077769470214,
5.22339
],
[
9.001747769470215,
1.81683,
6.999817769470215
],
[
8.147647769470215,
2.29472,
6.667017769470215
],
[
9.237657769470214,
2.07146,
7.968877769470215
],
[
9.254407769470214,
6.698247769470215,
8.347057769470215
],
[
9.824807769470215,
5.86285,
8.332607769470215
],
[
9.371127769470215,
7.181457769470215,
9.258887769470215
],
[
7.348407769470215,
6.315937769470215,
4.48712
],
[
7.346467769470215,
6.243847769470215,
5.45524
],
[
7.854217769470215,
5.593377769470215,
4.00655
],
[
10.815047769470215,
2.92491,
5.57583
],
[
9.987457769470215,
2.60263,
6.02457
],
[
11.300527769470214,
2.16828,
5.0545
],
[
7.880437769470215,
0.718983,
2.53109
],
[
7.394457769470215,
1.19096,
3.25245
],
[
7.252187769470215,
0.109266,
2.04797
],
[
4.85084,
4.72047,
7.072037769470215
],
[
5.51717,
5.47998,
7.182017769470215
],
[
4.44472,
4.49855,
7.985517769470214
],
[
1.57152,
6.264977769470215,
12.123933769470215
],
[
2.21335,
6.581507769470215,
0.433803
],
[
0.69494,
6.654377769470215,
12.357912169470215
],
[
4.11288,
9.094267769470214,
10.632707769470215
],
[
3.82268,
9.304277769470215,
9.667297769470215
],
[
3.46519,
9.461547769470215,
11.306237769470215
],
[
5.12488,
5.52471,
3.1871
],
[
5.625,
5.01891,
2.51582
],
[
5.73559,
6.13515,
3.75825
],
[
6.15428,
3.92368,
0.90939
],
[
6.440397769470215,
3.93962,
12.363514669470215
],
[
5.64628,
3.10047,
1.18584
],
[
12.099258769470215,
10.889787769470214,
6.2395277694702145
],
[
11.268867769470216,
10.611327769470215,
6.7615577694702145
],
[
0.452347,
11.020607769470216,
6.831537769470215
],
[
10.163597769470215,
11.937025769470214,
2.92086
],
[
9.676077769470215,
11.038057769470214,
2.99943
],
[
9.436077769470215,
0.245951,
2.63581
],
[
1.13349,
6.497677769470215,
7.332317769470214
],
[
1.05633,
5.50188,
7.007627769470215
],
[
0.505946,
6.661577769470215,
8.111047769470215
],
[
10.004487769470215,
1.33609,
11.977392769470216
],
[
10.761407769470214,
0.756906,
11.657113769470214
],
[
10.371257769470215,
1.9363,
0.270698
],
[
8.722047769470215,
8.937307769470214,
10.942817769470215
],
[
8.810857769470214,
9.868767769470214,
11.434217769470216
],
[
8.553677769470214,
9.096077769470215,
9.961917769470215
],
[
0.119052,
9.258207769470214,
3.94495
],
[
11.816038769470214,
8.656947769470214,
3.66895
],
[
12.360895769470215,
9.882047769470216,
4.74916
],
[
6.04151,
1.59758,
4.31573
],
[
5.82156,
0.599361,
4.51667
],
[
5.47366,
2.01151,
3.52801
],
[
3.4381,
8.011607769470215,
7.828847769470215
],
[
2.6513,
7.408027769470215,
7.769997769470215
],
[
4.04298,
7.9613977694702145,
7.039707769470215
],
[
2.20194,
2.722,
3.24657
],
[
2.47215,
3.44351,
3.86908
],
[
2.20989,
1.82631,
3.71249
],
[
5.20434,
1.6113,
10.701377769470215
],
[
5.77602,
0.861274,
10.282287769470216
],
[
5.85188,
2.38509,
10.850137769470216
],
[
2.97856,
2.69582,
10.022127769470215
],
[
3.94056,
2.37461,
10.176337769470216
],
[
2.83705,
3.68961,
9.996377769470215
],
[
7.694007769470215,
6.511877769470215,
11.473481769470215
],
[
8.034487769470214,
7.448787769470215,
11.178587769470216
],
[
6.7312677694702145,
6.368307769470215,
11.291747769470215
],
[
4.90769,
11.607946769470216,
4.8614
],
[
3.9744,
11.734613769470215,
4.43403
],
[
5.4808,
10.845347769470216,
4.43068
],
[
4.38914,
1.7764,
2.0448
],
[
3.90789,
1.07899,
1.48315
],
[
3.72035,
2.51938,
2.35392
],
[
8.744687769470215,
3.6583,
2.92993
],
[
9.724517769470214,
3.51223,
3.18977
],
[
8.387007769470216,
2.79914,
2.53718
],
[
12.065665769470215,
0.485238,
4.40317
],
[
11.402707769470215,
12.348589569470215,
3.8273
],
[
12.021829769470214,
0.141862,
5.35112
],
[
6.928337769470215,
12.379106669470215,
9.313207769470214
],
[
6.533617769470215,
11.483446769470214,
9.182507769470215
],
[
7.922987769470215,
12.323977769470215,
9.252147769470215
],
[
0.524439,
3.82334,
6.815157769470215
],
[
1.08538,
2.98897,
6.953797769470214
],
[
12.026538769470214,
3.601,
6.43422
],
[
12.211139769470215,
7.047237769470215,
9.919037769470215
],
[
12.065422769470215,
8.049867769470215,
9.684967769470216
],
[
0.456274,
6.9677777694702145,
10.643777769470216
],
[
11.241167769470215,
2.01391,
1.9216
],
[
11.484398769470214,
1.26493,
2.51941
],
[
11.940937769470215,
2.69206,
1.74902
],
[
6.782337769470215,
3.14125,
6.31659
],
[
5.94863,
3.56315,
6.679567769470215
],
[
6.547507769470215,
2.62894,
5.4824
],
[
6.290997769470215,
11.360807769470215,
0.901096
],
[
5.27717,
11.397747769470215,
0.858892
],
[
6.590077769470215,
10.357177769470216,
0.931254
],
[
0.535643,
5.95598,
3.82692
],
[
1.30087,
6.11035,
4.45672
],
[
0.36687,
4.93377,
3.64321
],
[
0.323197,
12.316732769470216,
9.807967769470215
],
[
0.574441,
0.453557,
9.009067769470215
],
[
0.987885,
0.0604291,
10.620977769470215
],
[
6.904957769470215,
3.73582,
10.489927769470215
],
[
7.306557769470214,
4.6226,
10.368077769470215
],
[
7.472387769470215,
3.0672,
9.936117769470215
],
[
3.40514,
7.153337769470215,
1.47668
],
[
3.98142,
6.533087769470215,
2.05579
],
[
2.80574,
7.702837769470215,
2.06997
],
[
7.165847769470215,
9.945207769470215,
7.905407769470215
],
[
7.04456,
9.022107769470214,
7.512637769470214
],
[
7.457417769470215,
10.610367769470216,
7.1715377694702145
],
[
0.666217,
3.86088,
1.29542
],
[
0.869203,
4.78119,
0.966234
],
[
1.49241,
3.43123,
1.79045
],
[
8.860967769470214,
11.179187769470214,
12.252797769470215
],
[
7.911527769470215,
11.322067769470214,
0.0728317
],
[
9.436797769470214,
12.042115769470215,
12.266178769470216
],
[
3.17096,
4.7683,
4.8633
],
[
3.56278,
4.69179,
5.79007
],
[
3.92056,
5.13806,
4.23788
],
[
8.830857769470216,
11.392467769470215,
6.16241
],
[
8.981177769470214,
12.398399369470216,
6.375077769470215
],
[
8.914417769470216,
11.203247769470215,
5.15016
],
[
2.90945,
5.36797,
9.997277769470214
],
[
2.55335,
5.97249,
9.242807769470215
],
[
2.53206,
5.61039,
10.931117769470214
],
[
8.632407769470214,
6.0209,
1.79809
],
[
8.424697769470214,
5.99646,
0.789038
],
[
8.652627769470215,
5.04402,
2.21308
],
[
10.108267769470215,
9.263507769470214,
7.449177769470215
],
[
9.930587769470215,
8.326437769470214,
7.1649677694702145
],
[
9.469377769470215,
9.967207769470214,
7.128407769470215
],
[
8.881937769470214,
9.604967769470214,
3.63888
],
[
7.954997769470215,
9.178767769470214,
3.70905
],
[
9.546567769470215,
8.858217769470215,
3.57114
],
[
6.637597769470215,
8.357537769470214,
1.13345
],
[
5.95962,
8.280917769470214,
0.373393
],
[
7.466337769470215,
7.813637769470215,
0.931549
],
[
1.44476,
1.31913,
7.852567769470215
],
[
2.03525,
1.83033,
8.570657769470214
],
[
1.92726,
0.590665,
7.375137769470215
],
[
3.66774,
12.248277769470215,
0.174706
],
[
2.83214,
11.683987769470216,
0.113144
],
[
3.98686,
0.161916,
11.720692769470215
],
[
2.29754,
10.757597769470214,
7.170097769470215
],
[
2.6682,
9.914217769470214,
7.597557769470215
],
[
3.02621,
11.422557769470215,
7.020897769470215
],
[
5.44822,
6.572147769470215,
9.899047769470215
],
[
5.39268,
7.490367769470215,
10.235357769470214
],
[
4.59942,
6.00673,
10.101907769470214
],
[
0.189269,
10.202447769470215,
1.38956
],
[
11.706909769470215,
10.579247769470214,
1.14007
],
[
0.227329,
9.724327769470214,
2.2715
],
[
5.43157,
9.187767769470215,
3.2827
],
[
4.41709,
9.108427769470214,
3.07656
],
[
5.97866,
8.812187769470215,
2.55993
],
[
2.00674,
10.215977769470214,
11.894090769470214
],
[
1.15769,
9.993017769470214,
11.390137769470215
],
[
1.70671,
10.236447769470214,
0.412492
],
[
9.454177769470215,
2.58595,
9.647407769470215
],
[
9.651007769470215,
2.19899,
10.581987769470215
],
[
10.136057769470215,
3.30139,
9.443247769470215
],
[
10.556447769470214,
7.5630777694702145,
3.39358
],
[
11.306357769470214,
6.925357769470215,
3.67685
],
[
9.913547769470215,
7.081547769470215,
2.78669
],
[
11.387227769470215,
4.33964,
9.178027769470216
],
[
12.091184769470216,
4.17991,
8.450167769470214
],
[
11.489315769470215,
5.21901,
9.746217769470215
],
[
2.66297,
8.686207769470215,
3.65299
],
[
1.68317,
8.944457769470215,
3.66263
],
[
2.89808,
8.171647769470216,
4.48002
],
[
11.754245769470215,
9.778187769470215,
9.563737769470215
],
[
12.025689769470215,
10.788897769470214,
9.639607769470215
],
[
11.061947769470216,
9.664447769470215,
8.824147769470216
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9627075508842635520852952940353458121344791033840041656181034148786684631165815391015218733359736070101517934277734356877781537368948652091868416826579271 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-1.240544445658641, -0.133340011413446, -0.30121090070822343], [-0.5697096162619056, 0.05293809506463861, -0.04717543229727691], [1.54931892255682, -0.1882433700541011, 0.04851495109390422], [-1.4814236626060469, 0.025571929861078587, 0.5440250263220431], [0.8863330055003096, -0.07699566184977616, -0.19082787378602045], [0.8041839472830621, 0.08151464060654312, -0.9204389146471978], [0.13579572360033512, 0.4829466117849901, 1.6487529335851923], [0.7982473942478314, 0.0906584066621221, -0.3178670732489987], [-0.8859557373380998, -0.3937543472566967, -1.4931883582850691], [1.0338448569243017, 1.8060737572266368, -1.2504184641109568], [-0.0777185423398952, -0.85255232752774, 0.1243389134330015], [-0.7009425633073322, -0.7704856612079867, 1.0883232468305137], [-0.7495624556601499, -1.902732462234156, -0.8785361301479758], [0.33545297330675977, 1.5646828432316358, 0.9809015581608741], [0.5057518217282178, 0.22419572498798812, 0.14264249028209253], [-0.9119395399583358, 2.182210114949706, -2.384122300798074], [0.8712899795841551, -0.3447008133381207, 0.3955687035678293], [-0.3496720802479736, -1.7087168892982465, 1.9218864101936988], [-0.7176334271733681, -0.19194580174254527, 0.40122512415158024], [0.4867062841601143, -0.18089704828859018, 0.604240494143237], [-0.38754546731816975, -0.10047821991871822, -0.5187350502070205], [0.38829219809440546, 1.2689002676435743, 2.155155217662047], [0.2228731182124254, -0.46959478797529286, -0.21506279997155311], [-0.183075229873394, -0.908474743847927, -1.8472436874797271], [-1.0020068931663293, 1.7900767198658138, -3.3217464306962725], [0.37911547527982886, -0.7629749892890533, 4.011457677450465], [0.707221693179512, -0.9509325895513197, -0.297560939649236], [3.637823431561821, -0.04455797180635996, -2.8123346741530546], [-2.0546327663036217, -1.1448701070053926, 1.28557378584698], [-1.0288059419301905, 1.2601060166899967, 0.9428191558559824], [2.3197568831925732, 0.05718387963497787, -1.13830911011547], [-1.4607909969072683, 1.310495166631108, 2.1046056203416055], [-1.0872955163196667, -1.1327671709050793, -1.2081514206964978], [-0.8700757832000319, 0.012865971799421696, 1.3458673091500104], [0.26606858821917284, 0.26537606263865693, -0.16781278132496577], [0.1691375563083573, 0.030451438215616994, -0.7442937106361868], [3.0621425709394234, -0.45835913500649594, 1.3542192457065148], [-0.0577801367878955, -0.5581443957031325, -1.4294777394438634], [-3.0315621677221505, 1.2341438961480486, 0.25662083942599734], [1.272148242971104, -0.5071741660639049, -2.186399092474931], [0.3267693009524503, -0.44751375944688154, 1.2300546561829482], [-1.2385496944561527, 0.6627083864544252, 0.8504101381928942], [-2.034824019579784, 2.871600466945238, 3.1790480006521973], [2.1984326459247234, -1.9050350989483325, -2.6904727213436646], [-0.2411224898657966, -0.9863741147207435, -0.9600737537575041], [0.7590375238719681, 1.347567184087783, -0.8812940905061984], [-0.3856751712450543, -0.38277497645326297, 0.9953591679632549], [-0.4943947491210085, -1.1002960904610997, -0.08197820344033872], [-1.6107052226055614, 0.04734455250792263, -1.1759058338667125], [0.26260899580755337, -0.23722145034023515, -0.00884936679658568], [1.5163361450652457, -0.10975424665185347, 1.1315616473522714], [-3.8430399661412666, 3.0266056446255334, -1.5142980297061817], [0.30710062045435227, 0.19746779344091112, 0.11100747077689489], [3.576558551151492, -3.850702412608215, 1.437929413560492], [0.24115371205853123, -2.849224562152111, -0.6037504791739302], [0.08550761214404533, 2.456067772973029, 0.6072889943505176], [-0.30796443445334276, 0.26016239009354514, 0.24047246115872495], [-0.05473423843000938, 0.28896052647555215, 0.08413773843781494], [0.720430415272509, -0.5336956842256809, -0.5849174259730483], [-0.2987178953466791, 0.02087173229398123, 0.5075861255513753], [0.15272422304440664, 2.027196264438096, 1.2994980165234782], [-0.08466331201551396, -2.512688352214087, -0.9475762038323507], [-0.11793316022362027, 0.21901284099404525, -0.700404847765792], [2.0510508869704585, 2.5981937961503037, 1.1815691927155154], [-2.1302685282031804, -1.287442780995398, 0.024267275846338244], [-0.17901114111910746, -1.1092030882217747, -0.9473290281398685], [-1.5184870072314067, -0.08225313219302947, -1.97446545004189], [-0.20949787775817716, 1.8344989618620915, -0.4779814158570579], [1.4517235517672629, -1.8645676680317704, 2.2711890278276465], [-0.2073743350106589, 2.0311901032587296, 3.3202633765413787], [-1.8885914107747788, -1.3984550218295164, -0.7724630667478444], [1.4871520676897139, -0.19326450574401619, -2.2606732198580084], [-0.7370432236567086, -1.315221859697873, -1.9901025649031332], [0.7835382723373107, 2.24818434276417, 1.9670588520987387], [-0.09293415759922152, -0.5944965681606486, 0.2423939269365999], [1.8017807057256296, -1.1455162329383726, -0.5631963199442164], [-0.8565678484266617, 0.45421785805350445, 0.34512664935569537], [-0.3932023215434864, 0.4629947633444519, 0.17520983915367042], [-1.493158003375466, -2.342809268828283, -0.6164691862976204], [0.060740174115761485, 0.2846978298841483, 0.3151997439780196], [0.5476762883057277, 1.8047771689450196, 0.14484625671927606], [3.359564311646051, 1.353863659622593, 0.45901827018644853], [-0.5387432720511073, -1.2513551298929946, 0.5543110042618293], [-2.442542492537029, -0.1983285719489413, -0.7595839122448237], [1.4827722878755554, -1.4899924199454304, -1.0252153897657121], [0.7559803508333723, -0.4112569881338322, 0.292842919413786], [-1.9405156518586744, 1.6911067053128028, 0.6634802684414749], [-1.0475956309744967, 2.490997601094858, 0.9174511242591233], [0.11368390652075495, -0.4339277691916748, -0.41758945591860025], [1.3626492377448558, -2.05178374121659, -0.6714159090948513], [1.2756780853163763, 0.050355325898982325, 0.47753476504432685], [-0.6949626461155255, 0.20560507742236517, -0.06041277473361399], [-0.47442555501784, -0.445917958484891, -0.34182403519088034], [-1.4893679760907386, -1.0031430340686158, -1.8716056706440272], [1.3930518479201681, 1.6286016100244052, 1.0060137412339358], [0.21955749480063763, -0.38938324027385335, 0.8236804720795541], [-0.7519214657778749, 2.510485453060035, 0.5451481579773569], [-0.9663051830574506, -2.6815223594264137, -0.44638629137591], [1.5395316324176558, 0.1530112937609386, -0.06311479532985378], [-1.0743383063348093, 0.6257491158048474, 0.021236424850783937], [-0.08541914926463064, -0.48842350476051705, 0.04397819303294114], [1.272178597880707, 0.026397019668246854, 0.16711158291313466], [-0.9197060604010664, 1.3919590711744574, -2.1621195012081253], [0.08328433183640264, -1.3976224300232605, 0.5384830871116523], [0.8271279225273325, -0.1580953074778886, 1.088631132342202], [-3.7501322606775562, 0.25581990345404176, -1.4283025708006583], [1.182757370605693, -1.705707416831884, 1.6205922503048498], [2.4734871546695394, 1.7608666239963364, -0.156268375561349], [1.9942351690248097, -0.21870929189801444, 0.601465188122384], [-1.2840690496137988, 1.0145521436637162, 0.6508222711369909], [-0.2735484715869373, -0.9465181184119006, -1.3386948776523686], [1.203606857087351, -3.337370536310543, 0.19380612405964825], [-0.3681378390426582, 0.6394998898550422, -0.16072230808325225], [-0.6983927509006735, 2.607716564934355, 0.11526583095264113], [-1.8576640943048988, -3.2433657176854642, -1.5241980666524433], [0.9339945499928015, -0.09904590182701865, 0.7937505312109181], [0.7025036729440619, 3.306954916888257, 0.6938958878637602], [2.629511390029366, 0.237788653508247, 3.669626703994533], [0.021500295743547847, 0.1725464126567831, -0.26917823188722545], [-3.0995354831547597, -0.6747419399042173, -3.2529708783670097], [0.059968292128711756, -3.9635142659402303, -0.7865737632976186], [1.0388447441774946, 3.10507742236515, -0.06088197490776444], [-0.883761511015363, 0.8710081125664121, 1.0694815207983168], [0.6815067483300463, -1.3091031772050241, -0.13272684223946382], [-0.1012236497702567, 0.32231580207211286, -0.47913056600631726], [-0.4534719945604002, 0.8521577137028999, 0.7573116304402502], [0.4584155084100446, 1.0158443955296756, -0.8606050514038712], [-0.3432914782494063, -0.47921295790381135, -2.8727582899258126E-4], [-0.1910819877435548, -0.6744514000551592, 0.9497183931671965], [2.12528165019696, -2.804884712053328, 1.656168204359659], [0.3959359979740266, 1.5117785722091264, -0.6199253095767138], [-2.5051906895421268, 1.2244953713099271, -1.0956734713701166], [3.4178544109152784, 0.6180172866873773, -0.8177092277190627], [-2.0825029097349064, 0.9398443747148807, 0.784492283781979], [-1.5311146496262877, -1.0442696001651306, 0.1447543247073353], [1.2152111053870425, 0.8328346455327114, -1.9586548785543432], [0.2624468138619597, -0.1571382605422601, 0.9833776515013538], [-1.5068524040221123, -0.7689765885591479, 0.7879223885671268], [0.26430713617906276, 1.435873952538798, -0.9356337151113678], [-0.3035230775368465, -1.5522763580352916, -0.3273963466565368], [-0.07758454709607589, 0.20141479897244294, 1.3375110361778484], [-0.2729613209069006, 0.706172280590377, -0.3187911634256296], [0.2885901965783946, -0.6156235852443918, 1.1897303269830863], [0.008141967310364207, 0.10396469810741474, -1.0802358316291218], [0.22792113967941746, -2.5558703793322963, -0.0662886179496386], [0.10882842190895956, -0.14587008445603136, 1.112433717886674], [-0.19811001659979915, 2.961923668677029, -1.3866426255782611], [2.211537294041938, 1.3190205598139157, 1.781594690839582], [-0.8279344958396428, -1.7374716615236776, -0.7691673908480815], [-1.4101329891953867, 0.7018748926737125, -0.9597658682458158], [-2.210106276874936, 0.925217644701854, 0.28427329479127095], [0.42530870943066335, 0.581439620615667, -0.1144232653903728], [1.5890404899802781, -1.2829806092837457, -0.10488662007621684], [-0.5720079165604245, 0.5199926107477195, -0.8786618862020457], [0.20895669308411086, -0.04862596333473833, 0.4899716051502741], [0.40618338181446034, -0.3901477503542851, 0.11980519086299876], [0.9005477760258658, 3.5200377094705586, 3.216098336030584], [-1.738694530739116, -1.976967561876315, -2.513716082724934], [1.227552544348523, -1.2798193622693677, -0.666940728136226], [0.9340075592397742, 0.5798524924849917, 0.7350051082976446], [-0.5446061060201591, -0.4590356158490788, -0.5764657518564196], [-0.09311672069840576, 0.10505877577782287, -0.05939328341251628], [-1.6383715545009392, -0.9933037069415607, -0.021331739266937606], [0.004003769212489571, -0.3318884396362268, 0.005047197548017131], [1.7300520543335536, 1.244711741105578, 0.10917186602904011], [-0.6116731105803338, -4.601240561791321, -0.7753511195757944], [-0.988520640471247, 3.4773847250625742, 1.1581135204236506], [1.1911396620718007, 1.257877099041999, -0.3464180339385235], [-1.0409479057714224, 0.925447474731706, -2.084627753407122], [1.0424352963419732, -0.2806532550003209, 0.8189971431693649], [-0.24923939269365997, -0.3075490058333464, 1.7153385960073755], [-3.8226154483940515, 1.772106613380791, 3.388440503509895], [1.5671632729877731, 0.05740460319194884, 0.32904808738051006], [2.0097942284042163, -1.56646944648256, -3.112462338230014], [-0.3473460268892462, -0.12075443225044362, -0.6043315588720463], [0.09060723695736261, -0.06156842950635978, -0.9238993743419488], [-0.04875215303037399, 0.0840965424890679, 1.3526191083288668], [-0.9294196314740517, -1.1021043757903117, 0.8634367308282728], [-0.3765652292316045, -0.025464907122649448, -0.6618497761542238], [1.0375264738175896, 0.9215143457302784, -0.3933319803716481], [1.1989799015807103, -0.0011577796164180165, 0.6378867432304215], [-0.09822458470147247, 0.1397938988366264, -0.058515592883421536], [-0.9927443093217325, -0.7013675320417753, -0.8042750120118713], [-0.13102826822638866, 2.2727761559583217, 1.3567040118783098], [-0.13399741202713555, 0.4572143212728941, 0.4832935250375967], [0.40253081890607845, -2.349825589362252, -1.9817853196718895], [0.9798651548187117, 0.12280599049804601, -1.2055322256393177], [-1.0052331864155708, 0.33501586260847543, 0.22128989285584194], [0.3453989762589916, -0.5566049681446905, 1.1049230459677406], [0.6462386797869258, 2.4559983903225078, 0.19585464681629036], [-0.3463152608874388, -2.327740224418183, -0.009280016235540221], [-0.05785949319442927, -0.2566130338778137, -0.16990423459661794]] | null | [] | null | null | null | -25.735646 | null | 5.448607 | 1.984464 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 2252120676896179310359022187271769708263132430085806380773340260374162041108323536089676460492731039000990247008463047940665214925828100872138291336505225 | PO_2252120676896179310359022 | null | null | null | [
"water_1k_test_8814",
"water_90k_test_8814",
"water_10k_test_8814"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:59 | 2640282602714359280686035147570936387196260744129149545983248753319586252404376927343472081511589070062420328941331145756020928920541212484995585878230294 | CO_2640282602714359280686035 | 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
]
]
| [
[
6.547670279999999,
4.81600235,
5.11923062
],
[
5.0803448399999995,
4.751307529999999,
5.04953192
],
[
4.248289099999999,
5.883890579999999,
4.858367889999999
],
[
4.89093398,
7.064813859999999,
4.81846017
],
[
2.9089127299999995,
5.73102248,
4.64999118
],
[
2.3785585799999995,
4.42898122,
4.65791165
],
[
3.1477487799999997,
3.2996163099999993,
4.842998489999999
],
[
4.504583569999999,
3.4389087799999993,
4.97452505
],
[
7.1976064,
5.8482964,
5.09790401
],
[
7.13772805,
3.5674299199999995,
5.091686999999999
],
[
5.885969739999999,
6.874256429999999,
5.07469086
],
[
2.2844682499999998,
6.65804,
4.43091895
],
[
1.3430355199999995,
4.498575829999999,
4.425782219999999
],
[
2.6060296099999998,
2.3618802699999994,
4.7012958
],
[
5.212797709999999,
2.6001437499999995,
4.92536493
],
[
8.07174807,
3.8917957999999997,
5.220945779999999
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11792454450849549781370159996782034186242092197834554848516717457260175558527474460349047099886495649518184637801174561135794249153774762077300603649706856 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-2.032417883999168, -1.2874035745092645, -0.6868149091581677], [-0.3915680048233329, -2.231860913288792, -0.182084255424744], [2.9171027868625194, 0.26457617485534213, 0.37543810589574017], [0.7271304846220931, 0.5946491468707744, 0.5508789660972654], [-1.5600657988560607, 0.7132886608911774, -0.3351919794014556], [0.1046080073836851, 2.52426625593838, -0.09546468071842466], [-0.9871910230143219, -0.7677527310157294, -0.5683235167098193], [1.155495082007802, 0.6264646210347599, 0.12181951485323293], [0.8623743860981399, 0.9552536802468602, 0.386795177988048], [1.264747323152995, 1.710333942297743, 0.5317749948217558], [-1.3435603864128194, 0.2992749697363668, -0.6708801531143812], [0.6626978560564727, -1.2621215898225788, 0.31619092835590323], [-1.1546965072018744, -0.993338261895097, -0.04689482220426772], [0.48565274710427564, -0.2849973771186452, 0.22846939247234838], [-0.4995871740271753, 0.08056853469286507, 0.29717181164216916], [-0.21072189495324029, -0.9412015389141585, -0.22288457539520187]] | null | [] | null | null | null | -13,488.126374 | null | 2.95304 | 1.62645 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 2355732067862710265649819336691536577048368533217213489365974050493350479227075691553664199455965764152511138934077951668924917263585940547280125931592020 | PO_2355732067862710265649819 | null | null | null | [
"salicylic_acid_10k_train_6978"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:41 | 4455507538711439959405419940799299557188056787170138819174540232303881071898515178361263842930551053721684223798277748860763000858320819054470273315491998 | CO_4455507538711439959405419 | 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
]
]
| [
[
6.58401742,
4.787965460000001,
5.1486554700000005
],
[
5.07625832,
4.721620730000001,
4.96285727
],
[
4.39213152,
5.9149563700000005,
4.75753698
],
[
5.00366422,
7.09472258,
4.57911173
],
[
2.9527591400000004,
5.7924545300000005,
4.838646450000001
],
[
2.3049616900000003,
4.5363372900000005,
4.95868896
],
[
3.1331550100000003,
3.3818753900000003,
4.96872556
],
[
4.47908968,
3.5300242400000004,
4.96017393
],
[
7.18101725,
5.83024668,
5.445656130000001
],
[
7.26898317,
3.6391585600000003,
4.907348900000001
],
[
6.01637607,
6.99113536,
4.81485534
],
[
2.36938994,
6.79042596,
4.93471299
],
[
1.2383142200000004,
4.42428048,
5.10357469
],
[
2.74799087,
2.3837061100000003,
4.993047600000001
],
[
5.13043134,
2.6918717400000003,
4.9653731400000005
],
[
8.247775220000001,
3.7389073500000003,
5.119220390000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1550151709970868945501792897340374839391952725839661094050586758561780774785454483661185301977535088909275701819913720126696831057246942525835212613762128 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.16191080549620734, 0.4840230516024322, -0.47547502892340576], [3.970613910601211, 2.0250080451747006, -0.20759027986297748], [-1.7215860945695056, -0.05727031428013907, 0.5633227704011369], [1.0793276428377803, 0.36299648257174966, 0.40967133417560964], [-0.5969305751557502, 1.6703191435721272, 0.2311662036582616], [1.7919613742233316, 0.34060541573688136, 0.0010442457676279348], [-1.6256819599829322, 0.5375914297900993, -0.18366905865453742], [-0.4243912710968073, -2.0798086820425645, 0.12209769552706685], [-0.11747453635944578, -0.01736950416136207, -0.13960891093443045], [0.4802967743645106, -0.36430374890665823, 0.3662439100495521], [-1.7292717475811321, -0.2579447864796914, -0.17695875738495945], [0.8118074756054331, -1.664399994642952, -0.41907393621772643], [-0.2805701713468104, 0.26835862778687475, -0.10566076565708121], [-0.5984448266264624, -0.5550550717344386, 0.041081991560500325], [0.4228169949103819, -1.050209106042467, 0.16154996438465594], [-1.3005621843275967, 0.3574590120554052, -0.1881413778892936]] | null | [] | null | null | null | -13,488.002438 | null | 4.462009 | 1.494553 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 299596801709966470855575575460209468367737858097989089546960854252939277491766443034510066452576045009400201649062819748663598104074199479306836571022365 | PO_2995968017099664708555755 | null | null | null | [
"salicylic_acid_10k_test_53"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:42 | 9449598670782347376753009727126917280795590419992098614447929409332994150284654814305568564322809675120787807396105732316788432301140308925903682771284160 | CO_9449598670782347376753009 | 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
]
]
| [
[
0.11429,
3.54729,
9.41761
],
[
4.27272,
7.77864,
-0.47311
],
[
7.0119,
7.7387,
-3.06562
],
[
-1.49648,
6.85936,
9.2523
],
[
2.96234,
0.40354,
-0.35142
],
[
1.11265,
8.18418,
-1.68456
],
[
-1.24268,
10.34788,
0.4976
],
[
7.7719,
9.96993,
4.25997
],
[
6.56202,
10.95952,
-1.8975
],
[
7.47206,
3.38073,
7.45646
],
[
6.17244,
3.57889,
1.50278
],
[
10.17559,
4.75639,
-2.55766
],
[
4.83132,
7.38482,
2.63887
],
[
3.01734,
3.66433,
4.13003
],
[
0.26258,
1.82263,
1.57997
],
[
4.98208,
7.50707,
6.47961
],
[
9.22755,
0.02478,
-2.04477
],
[
4.24597,
4.29312,
7.63653
],
[
9.60657,
3.69041,
3.04761
],
[
2.26935,
10.68772,
5.15468
],
[
0.51728,
8.36047,
7.58246
],
[
2.54843,
3.72519,
-0.78683
],
[
7.28023,
2.10622,
-1.19233
],
[
1.89018,
0.57174,
8.09164
],
[
8.98554,
0.10599,
5.49808
],
[
-0.77093,
7.67356,
3.75951
],
[
2.79295,
11.16918,
-1.5933
],
[
-2.3117,
9.46041,
-2.27305
],
[
3.71505,
9.52604,
-3.91706
],
[
1.0234,
5.52142,
1.19008
],
[
7.37889,
5.41494,
-0.33006
],
[
2.29287,
8.92609,
1.76721
],
[
8.25786,
8.81094,
0.24289
],
[
0.67177,
2.16042,
5.60279
],
[
6.38782,
2.39222,
4.33713
],
[
1.41623,
5.92828,
6.21445
],
[
7.37269,
5.81906,
4.9708
],
[
4.31478,
1.91483,
10.16934
],
[
10.60937,
2.01789,
8.7456
],
[
1.75007,
9.75205,
-3.33125
],
[
7.6754,
9.47949,
-4.80263
],
[
-1.30348,
8.04416,
-1.13302
],
[
4.44182,
7.90669,
-3.00557
],
[
4.54137,
2.12096,
-0.29171
],
[
9.9877,
2.28241,
-1.79709
],
[
1.06374,
5.67386,
-0.90987
],
[
7.52781,
5.46072,
-2.32697
],
[
1.95281,
0.1828,
1.92742
],
[
8.01729,
0.22418,
0.43175
],
[
-0.79263,
5.75339,
1.85428
],
[
5.58442,
5.74413,
0.50571
],
[
1.97682,
3.82306,
1.77267
],
[
8.14215,
3.67277,
0.37212
],
[
2.89437,
9.41958,
-0.04786
],
[
8.74478,
9.26951,
-1.63872
],
[
4.8426,
2.1552,
3.12237
],
[
11.43179,
1.76058,
1.23498
],
[
2.51581,
6.86727,
2.23738
],
[
8.67343,
6.74736,
0.64771
],
[
0.34716,
9.42135,
2.18161
],
[
6.25347,
9.14817,
0.46961
],
[
2.48104,
1.24017,
5.60482
],
[
8.2058,
1.7259,
3.62425
],
[
0.40833,
4.3476,
5.10897
],
[
6.05346,
4.43928,
3.99638
],
[
-2.49639,
9.48154,
4.44641
],
[
3.6397,
9.37501,
3.16814
],
[
-0.21003,
2.06811,
7.51158
],
[
6.23812,
1.86048,
6.25335
],
[
0.91672,
7.68861,
5.48974
],
[
6.70012,
7.72809,
4.22653
],
[
3.40599,
5.54644,
5.71901
],
[
9.24652,
5.5001,
4.41284
],
[
0.18978,
11.15631,
5.96613
],
[
9.40527,
0.35077,
8.20601
],
[
1.18455,
6.02898,
8.29031
],
[
7.00948,
5.6815,
6.98253
],
[
-1.8744,
9.01459,
8.23666
],
[
4.08272,
9.5686,
6.56977
],
[
3.12537,
3.39669,
9.45751
],
[
9.86973,
3.59017,
7.61756
],
[
0.55176,
1.56153,
11.00204
],
[
6.24553,
1.92197,
9.21381
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9986751724401183702885118225885587797101683458575846458049981016171828541904278578111900132247241423943281548084059568366512874963113415600647984224068619 | 1 | VASP | DFT-PBE | null | [[0.199389, 0.138138, -0.059169], [0.910892, -0.794135, -0.364298], [0.251146, 0.242575, -0.097029], [-0.069967, -0.334214, -0.233753], [-0.319217, -0.674299, 0.223226], [-0.005654, -0.212703, 0.343712], [0.142343, -0.099425, 0.009166], [0.427561, -0.124747, 0.212929], [0.157442, -0.41303, 0.103864], [0.147306, 0.032268, 0.292472], [-0.554323, 0.057075, 0.257515], [-0.844317, -0.407107, -0.867999], [0.863016, -0.139597, 0.006487], [-0.035262, -0.023662, -0.007227], [0.129661, 0.141153, 0.239386], [0.480224, -0.722026, -0.191563], [0.280042, -0.26968, 0.822995], [0.300307, 0.036865, -0.317087], [0.142582, -0.482748, -0.308978], [0.606404, -0.135007, -0.320758], [-0.168417, 0.311373, 0.704177], [-0.02232, 0.075094, 0.597601], [0.013782, -0.063852, 0.238628], [-0.127648, 0.362171, -0.2493], [-0.162428, 0.005856, 0.122949], [-0.032148, 0.064075, -0.363392], [-0.355398, 0.624892, 0.125221], [-0.572612, -0.177384, 0.536499], [-0.5575, 1.001652, 1.165037], [1.294723, -0.035211, -0.989188], [0.059648, 0.121775, -0.211813], [-1.908233, -0.11099, 1.221709], [-0.315292, -0.032062, -0.256089], [-0.92747, -0.124696, 1.152937], [1.485858, -0.296518, 0.948956], [0.911717, -0.980917, 1.166184], [-0.484337, 1.430796, -0.164522], [1.981284, 0.097122, -1.303774], [-0.564865, -0.947522, -1.844046], [-0.496644, -0.166235, -0.410937], [0.365516, -0.048944, -0.260466], [-0.147772, 0.209187, -0.227844], [0.738757, -0.777319, 0.171498], [-0.14744, 0.078004, 0.249329], [0.681185, 0.354275, 0.523412], [0.434812, -0.004212, 0.883827], [0.041766, 0.104971, -0.164938], [0.491098, -0.267705, -0.266168], [0.685713, -0.294192, -0.195452], [-0.181885, 0.98924, 1.418019], [-1.039544, -0.063261, -0.134582], [0.082478, -0.39026, -0.266303], [0.521096, -0.032449, 0.481481], [-0.459823, 0.169203, -0.719141], [-0.662081, -0.029881, -0.148758], [-0.789796, -1.269373, -1.165783], [0.264113, 0.307844, 0.54374], [-0.915447, -0.566219, -0.859194], [0.415651, 0.261345, 0.633094], [0.748097, -0.058172, -0.045203], [-0.044706, 0.600064, 0.239204], [-0.43918, 0.923545, 0.02186], [-0.351464, 0.104714, -0.066485], [-0.069619, 0.359073, -0.055291], [0.220292, 1.329596, -0.303737], [-0.064135, -0.145686, 0.613056], [0.516016, 0.898848, 0.604862], [0.357513, -0.359239, -1.124021], [-0.633007, -0.074847, -0.341962], [-0.524452, 0.560174, -1.159309], [-0.384442, -1.509552, 0.586878], [-0.080518, -0.135307, 0.281721], [0.763611, 0.191919, 0.434324], [-1.237688, 0.156177, 0.498551], [0.834272, 0.352134, -1.191007], [-0.3717, -0.411717, -0.542335], [-0.219376, 0.280335, -0.128384], [-0.155072, 0.430226, -0.602463], [-0.52267, -0.03382, -0.926907], [-0.238512, -0.073523, -0.554639], [0.791628, 0.20566, 0.074213], [-0.967533, 0.482156, 0.729279], [-0.564562, 0.208061, 0.523628]] | null | [] | null | null | null | -357.388888 | null | 2.373762 | 0.863136 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:22 | 3608918777400429813082446037251223374241301925413035903800885072821031810521009699905190718697190905579863981604154123552335508359187419248066535060151778 | PO_3608918777400429813082446 | null | null | []
| [
"lips_19096",
"lips_20k_test_1787"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:29 | 8966772234075099220157157275920207245080244913023563817135699178111549177589814780946332372976925689641519878471459012935339180127761647094989156124306353 | CO_8966772234075099220157157 | 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
]
]
| [
[
10.695057769470214,
5.43194,
11.487088769470216
],
[
11.585699769470216,
4.92201,
11.493154769470214
],
[
10.872327769470214,
6.30548,
12.001160769470214
],
[
12.354864869470214,
4.87749,
5.72612
],
[
12.285703769470215,
3.9891,
6.235307769470215
],
[
11.948639769470216,
4.78108,
4.79744
],
[
8.838407769470216,
6.18172,
1.35818
],
[
9.625927769470215,
5.52953,
1.53161
],
[
8.818307769470215,
6.837417769470215,
2.14061
],
[
4.48201,
6.657477769470215,
2.08335
],
[
3.87229,
7.133227769470214,
2.76587
],
[
4.06118,
6.589397769470215,
1.14866
],
[
3.32539,
6.16759,
12.034008769470216
],
[
4.08398,
5.70039,
11.476385769470214
],
[
3.05799,
7.058547769470215,
11.516841769470215
],
[
5.68124,
4.09557,
4.67375
],
[
6.08425,
4.38347,
3.78352
],
[
6.075107769470215,
4.60736,
5.49836
],
[
7.721467769470215,
7.384777769470215,
11.427897769470215
],
[
8.040047769470215,
6.858007769470215,
10.622897769470216
],
[
7.818007769470215,
6.914557769470215,
12.312106769470216
],
[
2.99589,
3.50643,
0.801329
],
[
3.3255,
4.28918,
0.243153
],
[
3.80947,
3.00395,
0.948218
],
[
11.233497769470215,
3.65807,
3.44064
],
[
12.200401769470215,
3.87016,
3.21627
],
[
10.610817769470215,
3.74407,
2.63619
],
[
5.42803,
4.94538,
10.804077769470215
],
[
6.346747769470215,
4.54609,
10.663757769470214
],
[
4.86356,
4.42034,
10.111307769470216
],
[
1.46545,
0.84972,
8.815267769470214
],
[
0.598944,
0.630889,
9.323657769470215
],
[
2.03548,
1.35742,
9.462867769470215
],
[
2.27042,
8.336127769470215,
10.563237769470215
],
[
2.53274,
9.344377769470215,
10.659437769470214
],
[
1.2807,
8.198007769470216,
10.793287769470215
],
[
12.136222769470216,
10.534597769470215,
8.198407769470215
],
[
11.797650769470215,
10.732467769470215,
7.2830477694702145
],
[
12.226805769470214,
11.411407769470214,
8.725907769470215
],
[
1.67463,
8.912547769470216,
7.272867769470214
],
[
0.955644,
9.544127769470215,
7.669937769470215
],
[
2.53176,
9.309117769470214,
6.880247769470214
],
[
11.118897769470214,
8.138467769470214,
2.3573
],
[
11.813210769470215,
8.275417769470215,
3.08388
],
[
10.206847769470215,
8.337437769470215,
2.71581
],
[
3.36724,
6.16951,
7.2724677694702144
],
[
3.07837,
6.552697769470215,
8.178587769470216
],
[
4.10827,
6.747357769470215,
6.833947769470215
],
[
9.128627769470215,
0.317821,
7.805587769470215
],
[
9.280117769470214,
12.060223769470214,
7.148917769470215
],
[
8.149007769470215,
0.527662,
7.829807769470215
],
[
5.67663,
8.799997769470215,
9.855527769470214
],
[
5.18302,
8.124647769470215,
9.260127769470214
],
[
6.391407769470215,
8.325877769470214,
10.457587769470216
],
[
8.530457769470214,
5.28533,
9.547067769470214
],
[
8.319677769470214,
4.22599,
9.615977769470215
],
[
9.361217769470215,
5.4078,
10.127157769470216
],
[
11.219787769470216,
1.44403,
11.774194769470215
],
[
11.785473769470215,
2.29597,
11.828561769470214
],
[
11.763923769470216,
0.597635,
12.005766769470215
],
[
8.550617769470215,
1.2607,
0.0733296
],
[
9.469717769470215,
1.49654,
12.308164769470215
],
[
8.170017769470215,
1.86459,
0.834911
],
[
2.38834,
11.007627769470215,
10.858867769470216
],
[
1.62088,
11.318487769470215,
11.486428769470216
],
[
2.42447,
11.630870769470215,
10.080327769470214
],
[
7.923157769470214,
11.475590769470214,
5.09122
],
[
7.5568377694702145,
12.440799649470215,
4.8987
],
[
7.748237769470215,
10.943817769470215,
4.21546
],
[
11.791718769470215,
11.604006769470216,
3.42671
],
[
0.22126,
11.859797769470214,
2.97323
],
[
10.926957769470215,
11.625413769470216,
2.80083
],
[
2.85715,
4.99784,
4.88537
],
[
3.67685,
4.4536,
4.77227
],
[
2.77205,
5.40227,
5.80049
],
[
6.614937769470215,
5.21973,
2.53012
],
[
5.77451,
5.76935,
2.46379
],
[
7.2380477694702146,
5.51407,
1.76104
],
[
0.336759,
3.71638,
12.123834769470214
],
[
0.643795,
4.664,
12.429645269470214
],
[
0.774846,
3.12136,
0.343552
],
[
11.248567769470215,
0.393522,
9.284057769470214
],
[
10.369067769470215,
0.494892,
8.714587769470215
],
[
11.153717769470214,
0.883998,
10.155327769470215
],
[
4.64786,
11.111827769470215,
0.52002
],
[
5.57017,
10.712087769470214,
0.275211
],
[
3.94272,
10.968497769470215,
12.192565769470216
],
[
9.635047769470216,
8.477057769470214,
6.230807769470215
],
[
10.528727769470215,
8.030667769470215,
6.501207769470215
],
[
8.922677769470216,
8.370237769470215,
6.920447769470215
],
[
2.73046,
7.7260377694702145,
3.83333
],
[
1.94088,
8.332577769470216,
4.07856
],
[
2.82666,
6.919657769470215,
4.50986
],
[
7.618907769470215,
2.71691,
1.91155
],
[
7.242267769470215,
3.63574,
2.04739
],
[
7.669367769470215,
2.14672,
2.73716
],
[
4.96133,
1.46826,
1.38282
],
[
5.86106,
1.75374,
1.79466
],
[
4.89979,
0.502844,
1.1799
],
[
3.49214,
2.19272,
10.301437769470215
],
[
3.94053,
2.88608,
9.674537769470215
],
[
3.39702,
2.55118,
11.262407769470215
],
[
7.048917769470215,
9.944647769470215,
2.83758
],
[
6.39562,
10.558637769470215,
3.30608
],
[
6.971327769470215,
9.929657769470214,
1.84569
],
[
7.472317769470215,
2.87557,
10.165617769470215
],
[
7.827427769470215,
2.3384,
10.952907769470215
],
[
7.1876077694702145,
2.31604,
9.356447769470215
],
[
8.650357769470215,
7.9472277694702145,
3.69036
],
[
8.158947769470215,
8.821357769470215,
3.45525
],
[
8.991737769470214,
7.984227769470215,
4.68662
],
[
12.064996769470214,
7.233977769470215,
6.6697777694702145
],
[
12.306628769470215,
6.3207477694702145,
6.224807769470215
],
[
0.468283,
7.675857769470215,
7.027847769470215
],
[
9.948027769470215,
11.589647769470215,
1.38584
],
[
9.171607769470215,
11.998910769470214,
0.93363
],
[
10.416997769470214,
10.926767769470215,
0.786094
],
[
1.93831,
11.974188769470215,
2.6124
],
[
2.20993,
0.412512,
3.03476
],
[
2.70156,
11.250867769470215,
2.65295
],
[
11.120967769470216,
11.076797769470215,
6.00349
],
[
11.308467769470216,
11.448579769470214,
5.04461
],
[
10.342607769470215,
10.438017769470214,
5.91093
],
[
2.85557,
0.563434,
6.470387769470215
],
[
2.46919,
0.584574,
7.397147769470215
],
[
2.98137,
12.067099769470214,
6.214757769470215
],
[
11.724171769470216,
8.252527769470216,
10.091267769470214
],
[
11.864266769470214,
7.308927769470215,
9.848337769470215
],
[
11.744143769470215,
8.852247769470214,
9.278227769470215
],
[
4.13268,
10.274747769470215,
3.23429
],
[
3.98782,
9.323807769470214,
3.63675
],
[
4.33391,
10.355997769470214,
2.23142
],
[
6.326067769470215,
1.07702,
8.477427769470214
],
[
5.82669,
1.31413,
7.626417769470215
],
[
5.79713,
0.36949,
9.025667769470214
],
[
7.457957769470215,
4.81298,
6.7609477694702145
],
[
8.306947769470215,
4.39156,
6.409837769470215
],
[
7.707217769470215,
5.27115,
7.606477769470215
],
[
0.342474,
9.046207769470215,
4.23038
],
[
0.35626,
8.625927769470215,
5.1657
],
[
12.132249769470215,
9.851597769470215,
4.19419
],
[
12.144709769470214,
2.47594,
7.055877769470215
],
[
11.584775769470214,
1.79321,
7.542067769470215
],
[
0.553964,
2.09543,
6.625817769470215
],
[
5.32329,
11.368077769470215,
10.204017769470216
],
[
5.51076,
10.346267769470215,
10.097657769470215
],
[
4.33716,
11.526679769470215,
10.355137769470215
],
[
7.3194577694702145,
9.911627769470215,
0.144503
],
[
7.564267769470215,
8.957897769470215,
12.325095769470215
],
[
7.653927769470215,
10.530317769470216,
11.854756769470216
],
[
0.681175,
11.860164769470215,
0.347222
],
[
0.207162,
10.988777769470214,
0.315211
],
[
1.1382,
11.937025769470214,
1.24474
],
[
5.61041,
7.132277769470215,
6.15645
],
[
5.92203,
8.065527769470215,
6.23925
],
[
6.368027769470215,
6.483407769470215,
6.49986
],
[
3.89862,
10.460697769470215,
6.0184
],
[
3.84512,
10.402387769470215,
5.02878
],
[
4.84351,
10.293777769470214,
6.393237769470215
],
[
8.923557769470214,
10.109317769470215,
9.004467769470214
],
[
9.587327769470214,
10.538797769470214,
8.337307769470215
],
[
8.504537769470215,
10.844437769470215,
9.496427769470214
],
[
4.53485,
3.98987,
8.603687769470215
],
[
3.97999,
4.46798,
7.918057769470215
],
[
5.3431,
3.50648,
8.140617769470214
],
[
7.911247769470215,
11.864084769470216,
10.835447769470214
],
[
6.959257769470215,
11.783976769470215,
10.421327769470215
],
[
7.970647769470215,
0.300831,
11.385367769470214
],
[
9.440807769470215,
3.2599,
5.77693
],
[
10.187937769470215,
2.93102,
6.391317769470215
],
[
9.798977769470214,
3.72105,
4.91894
],
[
5.1679,
1.80215,
6.1775677694702145
],
[
4.25611,
1.37664,
6.09933
],
[
5.14246,
2.6882,
5.63758
],
[
7.905977769470215,
7.639657769470215,
8.509687769470215
],
[
8.244757769470215,
6.730807769470215,
8.806867769470214
],
[
8.398067769470215,
8.369667769470215,
9.004767769470215
],
[
1.43618,
4.36391,
2.65946
],
[
1.79288,
4.42223,
3.62799
],
[
2.16611,
4.04895,
1.94104
],
[
0.531837,
6.293187769470215,
0.836612
],
[
0.345195,
6.27175,
1.87649
],
[
1.34068,
6.872967769470215,
0.802048
],
[
6.5262677694702145,
9.866377769470215,
6.950997769470215
],
[
7.238497769470215,
10.429007769470214,
6.504147769470215
],
[
6.676797769470215,
9.560857769470214,
7.894357769470215
],
[
7.465607769470215,
1.74682,
4.59402
],
[
6.622067769470215,
1.78046,
5.16913
],
[
8.274767769470214,
2.18736,
5.02579
],
[
11.467079769470216,
9.600607769470216,
0.0245444
],
[
11.277887769470215,
9.127497769470214,
11.568251769470216
],
[
11.448928769470214,
8.910207769470215,
0.782391
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8756023579763661601253205687589906003327559333697863404707910646270457621776374013724781982543190815503105477428535964835705639599401460562566522995546045 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.4172967478617133, 1.2693902826128811, 0.4477869536333092], [-0.9573288026462542, -0.3901642287337839, -0.146141544076196], [-0.7409286520859028, -0.9337690563786073, -0.5737034550825394], [-0.15607497142302082, -0.7525806009578275, -0.23105550091671828], [0.12757561407982126, 0.4185746895560031, 0.022296418294123464], [0.03780161939106316, -0.12721135516458432, 0.14540175156501242], [1.927029399163592, -1.230700782115928, 0.9327933628556511], [-1.6993589043091828, 1.2694163011068267, -0.9380187437230383], [-0.4356753447016807, 0.2493131117598389, -0.0636789630069053], [-0.5791022925762298, 0.4804791912758255, -0.157133056843471], [0.2360705656247127, -0.5029808521230223, -0.6718582234919247], [0.06521882420691294, -0.007540463094500905, 0.6534327933628556], [1.2053023956094657, 2.407348143060087, -3.7722046163746525], [-1.5315656368546762, 1.04161571378269, 1.6567492840577749], [0.627011012761204, -3.247173090632822, 1.9884026899653606], [-0.42209499178682874, 0.2752310008620794, 3.233565418299327], [0.41032812789997797, 0.6581811685079088, -0.21811563659449137], [-0.434777706660561, -1.09127200947767, -2.361152307059858], [-0.7438730783174013, 1.7963038127501025, -0.6991212687311474], [0.10264686138907536, -0.6931630336176288, 0.15162971173243273], [0.5650262873517162, -1.0566067027109536, 0.8206449811192461], [-2.021264047818523, 2.5453719170252884, -1.6721262139795632], [-1.0196430956457183, 0.7869553678754859, 0.025440189553401223], [3.497219490280358, -3.49197676375034, 1.5065531913417392], [-1.133010010181904, 0.4070974982350788, -0.0516536487468626], [0.6141535403364711, -0.04846985237106535, -0.5724849222827586], [0.615692967894913, -0.25580646056550327, 0.3840776357168008], [-0.9768253274427463, -1.3762222187530897, -0.8592607625500206], [0.8769533384329581, 0.32880091168802783, 0.6413645485878029], [0.3108147604650719, 1.4200807267138815, 0.6661688461491762], [-1.3866252799156307, -1.3262190098055031, 0.780459417220427], [0.24002927947851999, 0.1369795650748552, -1.293596154813508], [1.6230466615670418, 1.2165814127348387, 0.5765915079104894], [-0.032898607663660664, 1.5957792799121617, 0.8495558643083504], [-0.7535779765590715, -2.091162731803099, -0.3403071569938579], [0.7080109208291921, 0.22549057870334233, -0.42330051533963675], [1.9416604655922762, -0.6772440517386424, 3.9603920466667706], [-1.096501726760715, 0.6736318174958761, -2.7365644833681113], [-0.48424753648226493, -0.6636016880798872, -0.35237496812734487], [-0.6995332282186177, -0.6937397769000873, 0.07756720143344556], [1.431268679110445, 0.0464126567831081, -0.5600827735020719], [-0.6384808321755103, 0.8006541049377898, 0.40452470282543496], [1.020779236548005, -0.45590472374430413, -1.1092464523783505], [0.5976664880063416, 0.24910453016670916, 0.3370947402747206], [-1.652738099574511, 0.11866818267758054, 0.5715309108380904], [0.39726033931585236, 0.9719815511532264, 0.4778946875439062], [0.13464310431854962, -0.20849486481657828, -0.8945548495870865], [-0.6769535118895845, -0.8668581627821056, 0.43431804660085715], [0.20570264677466077, 2.3844692140506805, 2.1657794360231253], [0.9091729067687979, -2.6524466924423216, -2.9748548601679405], [-1.4744030056564206, 0.6417721716596156, 0.37680633394216606], [1.0563725362654441, -1.7654068511898255, 0.9961960961851684], [0.6274099630017016, 0.6824694326060297, 0.7197365887672957], [-1.6925160404015172, 0.9879829249297067, -1.5076893322440255], [-0.19079665159328585, -5.909840714780065, 0.667075157021611], [0.2908954351419656, 5.421950589145431, -0.47240478532140645], [0.16603268269752808, 0.45487265681779937, 0.10336757367136562], [0.7210158313862827, -0.7742279879204805, 0.051361807973107285], [-0.11762831020289222, -0.11464008617325196, 0.03507522813882775], [-0.48328485220628153, 1.0702187114601058, 0.09497834394020602], [-4.880549094296226, -0.010820918175305673, 1.4815234001661717], [4.552282429017212, 0.9510409999427593, -0.920157047629455], [0.5540421464910592, -0.7389252280520994, -1.0501671254594434], [-0.921102386242808, 0.0031633805308813505, 1.9966158612208225], [1.2311951335008924, -0.5633957950644651, -0.5134793144300303], [0.03589129820142824, 0.8860251199886213, -1.5040120517663957], [-1.9214267501339952, 1.7381784972758638, -2.8578063287384676], [1.4423352118685964, -2.166698756142533, 1.0637270972207045], [0.8981323925045923, 0.3888424892413528, 1.9284300614209913], [-4.177303894274717, -0.34626669303207386, -1.1801034842232525], [0.20669611960181297, 0.06286154865545096, -0.3902904184294196], [3.644536202999759, 0.15572502267945387, 1.7317822841809292], [-2.2393076999130983, 0.656858561732346, -1.435102070551748], [2.3191194300909084, -1.1041511639806907, -0.14410603056652668], [0.1815384041643467, 0.4263212624867089, 1.6150676567570896], [2.2411116488266525, -0.9105475505322516, -1.6147033978418526], [-1.6900009193201193, 1.0457873456452846, 0.07535606308964411], [-0.2825031699198457, -0.24237051029204892, 1.2372617790058507], [0.1588073469288637, 3.2712011697914876, 0.006441398546086559], [-0.9223772924461373, -1.3365483519018653, -0.9230797917826657], [0.9185178825108887, -1.7976090738630353, 1.1107338429489013], [-1.4413768640082705, 0.023384598439237275, -2.406693344295792], [1.9196054555578104, -0.5505036313144717, 1.326635305708631], [-0.3258252632637946, 0.6857737813371078, 1.5207722982829528], [-1.0862287580679013, -1.1497702566984611, -2.201823722968953], [-1.1780480232015582, 0.5142251779231344, 0.16708556441918915], [2.2578155219396616, 0.48724833611731216, 2.499306173494787], [2.206363950162442, 0.07514444600555407, -1.385853397928581], [-0.9368565843268061, 0.2568615104949932, -0.18458993986258765], [-1.2637789607519692, -0.4195117889796067, 1.5458020894585203], [0.3552847030335829, -2.0496502247130595, 2.556087200115175], [0.11609668819263398, -0.3315879260311563, -0.33132427195917524], [-0.38734642583948675, 2.467940879043491, -2.4457557765392974], [0.5282968467319904, -0.999734611361756, -1.6816446463479575], [-0.740083051032674, 1.5329793083590484, 0.8600846815249612], [-0.09459673936233874, -0.21594049050064787, 1.7741620744024853], [0.9404774914008877, 3.362586793359387, 1.067972448149478], [-1.0216551925108366, -0.5096936235609605, -0.6712988258720965], [-0.01980323947595284, -2.7373667202647645, -0.610528296846732], [0.1778789029909126, 1.1681089585143787, 0.5971374452961165], [-0.7003311286996129, -1.0070154532508373, 0.6705746444572802], [0.10097040309585387, -0.5604990694051999, -1.2424177772227165], [0.974999696450904, 0.01073874309859448, 3.2057863395968518], [-0.7978484440073338, 0.0629526133842602, -0.41949357603384485], [-0.18300194444878085, 0.14276087442954452, -2.5806529948153814], [0.21527138156468284, 0.8424528154612297, -0.29228135358612906], [-0.1075786669164442, -0.3564451278635521, -0.12425522061081017], [-0.038410842426796966, -0.5218702787274527, 0.5471385727641874], [1.1668774164676252, 0.8581376308947066, 2.6144683641132116], [-0.08036375589102067, -0.8480381188281965, -0.07471383993075612], [-0.9663875749549445, -0.11818597325645734, -2.760137238882731], [0.3822428982520775, -0.6776733568887432, -0.6747115849946141], [-0.7016320533968878, 1.0959770204661474, 0.8667454159750084], [0.14387403232884602, 0.2003428370218885, 0.13109591631064696], [1.8168540865513871, -0.7013068222225691, 2.0748534725149304], [-2.0668571220423475, 1.2392695394553115, -1.3167179230997392], [0.39680458203024044, -0.7051705685734754, -0.6003984298706186], [1.965233221106896, -2.0585008490701857, 0.0643047077862945], [0.2933346689493559, 0.02711261498006116, 0.112454966323396], [-1.9961041641732276, 2.2043952174538997, 0.24238482046371895], [-0.33459392936499266, 1.0366158265294971, -3.44492231744991], [0.155206387366807, -0.32101401009170655, 1.9812345948833763], [-0.46939531285504404, -0.625285119329486, 0.3218890987714067], [-0.12033553449792112, 2.82468478594585, -0.3803314062302151], [-0.8776211464442258, 0.5011682303781528, 1.4055190429357187], [0.6935923387677294, -3.301885646984543, -1.114480506077053], [-0.3036874276902689, 2.024637779200122, 1.3275112616714626], [0.28864787090664046, -2.6534137131339626, -0.790788759316789], [0.005441074182195371, 0.6513729959255039, -0.5647444203339734], [-0.4254982107948997, -0.8468412681067036, 1.1383351286094154], [0.33869747950176315, 1.453488472939899, -1.862950184991492], [-0.03943822602439147, -0.764349633052507, 0.3949095683878768], [-0.46781252114002636, -1.5961695573213441, 1.6189530851862837], [-0.35087153281886097, 0.18355223559572809, -0.8271452681899628], [0.9855935599023786, 1.2628162764759858, -0.9045069235212388], [-0.9651473600768758, 0.04137001247153143, -0.8961029499768435], [0.46148569069561307, -0.915157160376262, -0.8593127995379115], [0.0999764966271359, 0.9789414982836466, 1.9715427058886787], [-0.9885119676399318, 0.64278689292349, 1.0469841963667774], [-0.15991356656311306, 0.3644514520921471, -0.5663965946995124], [1.381291488656804, -1.0274226253354217, -0.09618256656831677], [0.6796941265851767, 0.8212000423234168, -1.308053764615889], [0.09610798021900634, -0.8306794469508927, 0.4417072988813782], [-0.8836574370395811, -0.046259581310395426, 0.7769642662004153], [0.7972456822309296, -1.2782712618796106, -0.684867470464673], [-0.3421748512175788, 1.4199462978284965, 0.04080111810141315], [-0.4165630263324504, 0.12331291748841743, 0.1252660391005927], [-0.39258394867071517, -0.5231495213464397, 0.07779616418016592], [-0.07746442838236085, -0.23822142779087374, 0.0753469566167632], [0.21448822489692337, 0.7741152411133835, -0.21826871206720402], [0.29553019619679, 1.7521981290968285, -1.459286260674087], [-1.6300369636070653, -2.266588090814951, -0.31537059875492834], [0.8469149871728825, 0.42632820075176103, 1.0902919795390564], [1.8845802262915148, -4.4796041025961255, 1.3212364682149405], [0.800142407890195, 2.7373840659273947, 0.11001616615757147], [-2.544084001574986, 1.9469465562788695, -1.3250698596562436], [0.3273408405361197, -0.12265031317593879, 3.089522699401401], [0.2953563059289209, -0.019411617777916543, -2.4415537897670996], [-0.5967428314712765, 0.10088367478270222, -0.5303956719102605], [2.8736125638103562, -1.5320946795649013, -3.555487907471297], [-0.8679682851904467, -1.2223271634811357, 1.3304730335655917], [-1.652642698430044, 2.538524716701965, 2.5414387880238607], [2.983545037145736, -2.732431879246435, -0.9148622841115465], [-0.9019050741266893, 1.0265076416316719, -0.9069656711990882], [-2.2701222695758814, 1.3935722177990781, 1.3260282075165695], [-2.160584410065341, 0.9510279906957866, -0.6773394528831093], [1.4824340474542637, 0.02885836919549082, 0.838823235555833], [0.4704403890285214, -1.4417151044295617, -0.40447049762971515], [0.6697940896389153, 0.7568693160431769, -1.2068591688305381], [-0.058561125247826154, 0.18572998353896616, -0.45012861808840393], [-0.1942588458542999, -1.0334502430994619, 1.5195971296397481], [1.011581698938272, 2.4801522255352437, -1.2322141911804245], [-1.2513898212182553, -1.0000988702769928, 0.3397499275818585], [0.4816977240756063, -1.1573112835269976, 0.7319739537529942], [-0.17587114254145178, -0.4070532667953715, -0.9961093678720168], [0.017295577029485892, -0.7133317028410461, 0.1857399572949786], [0.3090324936298054, 1.1457677450465125, 0.2905437518321356], [1.8770955728665268, -1.3517084610407744, -1.149648837060049], [0.2824736822933741, 0.1882403345631408, -1.2221970710114083], [-2.690602813813392, 1.1866427990348873, 2.9621968628634563], [-1.455565616039881, -0.11714436621550599, 4.602064480766262], [-0.09986982080195936, -0.6816541864624042, -3.8896520980446234], [1.5399262462424956, 0.7497966221056594, -1.2111131925906267], [-2.177262264684404, -0.3497011342328794, -1.6682711404599724], [0.8683585625996291, 0.37727336590848776, 0.15298180613446705], [1.0275743998834372, -0.13377495390390157, 1.3074336571768546], [-0.267794048009325, -1.0324745495765055, -0.7695229769320032], [0.21352640790407154, 0.31211525152078096, 0.18538220300322802], [0.08399550400424621, 0.43676378503173385, 0.5199232280971982], [-0.210823953666266, -0.8009576540338206, -0.5846875959431964], [0.4170851307776234, 0.6474268576771035, 0.7546187163168914], [-0.0846368598800027, 0.35376088657150834, 0.028062723650637538]] | null | [] | null | null | null | -25.391161 | null | 5.950429 | 1.995005 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:02 | 4631844558446480114923148664612876099426640172948212298114420056682054361557996225267914557533025137037676705361769235566745187548258761433697377154791538 | PO_4631844558446480114923148 | null | null | null | [
"water_90k_train_5471"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:33 | 4223950590480052031387005290056078198437941177196218815142788089859212386033905103734304906182547676901772435044380192470960668968316144739634169800478900 | CO_4223950590480052031387005 | 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
]
]
| [
[
6.64196159,
4.1637198,
4.49998368
],
[
5.1507391700000005,
4.09357655,
4.30473135
],
[
4.43040633,
3.39019083,
3.30300995
],
[
3.1076922600000003,
3.54555387,
3.1589437800000004
],
[
2.3681702400000004,
4.40936638,
4.05883253
],
[
3.06974869,
5.01820403,
5.06676878
],
[
4.45179171,
4.91570153,
5.14735258
],
[
7.16742085,
4.55094695,
3.55896074
],
[
6.9569703,
4.87734919,
5.25125244
],
[
7.12204733,
3.19337876,
4.5547352
],
[
4.95284524,
2.70040781,
2.63046346
],
[
2.63582188,
3.01057123,
2.29320541
],
[
1.2948279,
4.69764741,
4.13533681
],
[
2.70364467,
5.63382099,
5.85209161
],
[
5.05970149,
5.4671523,
5.815307600000001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8753493609711562626692876132627350460365593590013635270686491831001424796573507562899095990835621387981723988573477122820533742975267310975564297214048470 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.7949485861352942, -0.0169689549795074, -2.778973146368227], [0.7544820287215176, 0.10189596463921836, -0.33175799467782796], [2.765564539843101, -0.3932058795166137, 0.475164977052805], [-3.5676817309728697, 0.6638829717749419, -0.40566932747299383], [-0.440719788686595, -0.3477073301905622, -0.17125083188866638], [1.347022114911722, 0.3108126569558, 0.3560802352126702], [-0.37741597122082826, -0.6467349596961075, -0.5854506086258213], [-0.7449499620345363, -0.14442912662885554, 0.6330234975149214], [-0.02352641406059174, -0.14083479469922722, 0.6446843256332379], [0.16180999618566363, -0.5329552394328667, 0.7049853679004621], [0.0806268873581104, 0.14662046499337367, 0.037804372117718005], [-0.0053673656028887995, 0.5244072177073652, 0.8649261546571748], [0.40629300699152476, -0.9303421012265092, -0.9925341225588048], [-1.3230726934316823, 0.634701952344505, 0.39837555570830563], [0.17198676586306386, 0.7708571579550432, 1.1505915457950495]] | null | [] | null | null | null | -7,381.821688 | null | 3.651529 | 1.41579 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:12:08 | 5023245460334955322037454248426721980486321763969157232023319569481629614314884996536649497114788311997202689706835715658218985164286143676857177651177627 | PO_5023245460334955322037454 | null | null | null | [
"toluene_10k_train_7025"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 783440989953006502198357280664219890805634603424254668279732603213404961306331680070332492195179201786885843026070157568880986266886415548920908339628737 | CO_7834409899530065021983572 | 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
]
]
| [
[
0.595852,
3.47361,
8.987137769470214
],
[
1.30607,
2.95622,
9.494507769470214
],
[
0.625589,
4.48446,
9.198047769470215
],
[
1.40288,
3.81818,
6.022037769470215
],
[
1.39886,
3.55217,
7.037367769470215
],
[
0.947939,
3.12049,
5.41364
],
[
9.535297769470215,
6.7532277694702145,
10.788327769470214
],
[
9.686357769470215,
5.74178,
10.778027769470215
],
[
10.341847769470215,
7.327527769470215,
11.086707769470214
],
[
3.85877,
5.81955,
1.17399
],
[
3.56684,
6.453797769470214,
1.93574
],
[
3.71574,
6.218447769470215,
0.243258
],
[
3.60168,
6.886167769470215,
10.825117769470214
],
[
4.21981,
6.19926,
10.408687769470214
],
[
2.60583,
6.812297769470215,
10.653177769470215
],
[
5.62964,
4.92652,
5.16684
],
[
5.943717769470215,
5.28645,
4.23995
],
[
5.93177,
5.60663,
5.86134
],
[
7.008567769470215,
7.354417769470214,
11.700274769470214
],
[
6.290867769470215,
6.654727769470215,
11.483982769470215
],
[
7.800977769470215,
7.2575677694702145,
11.098717769470214
],
[
2.73423,
3.04015,
0.984737
],
[
3.04149,
3.98867,
1.23889
],
[
3.03247,
2.46534,
1.76383
],
[
10.915167769470216,
5.11248,
2.87303
],
[
11.775938769470216,
4.79517,
2.38057
],
[
10.741997769470215,
6.08365,
2.78896
],
[
5.7337,
4.97889,
10.441517769470215
],
[
6.67592,
4.73686,
10.377337769470214
],
[
5.2198,
4.37088,
9.817167769470215
],
[
0.763774,
0.194425,
8.431677769470216
],
[
12.323667769470214,
0.323752,
8.980607769470215
],
[
1.5421,
0.723392,
8.845757769470215
],
[
1.14857,
6.171587769470215,
9.278247769470216
],
[
2.08554,
6.104197769470215,
8.885867769470215
],
[
0.803715,
7.105807769470215,
9.346237769470214
],
[
12.234151769470214,
10.308977769470214,
7.521327769470215
],
[
11.502610769470214,
10.704507769470215,
6.9395077694702145
],
[
0.304178,
11.146247769470214,
7.876977769470215
],
[
1.93211,
8.662827769470216,
7.116727769470215
],
[
1.13668,
9.265687769470215,
7.317387769470215
],
[
2.70213,
9.218337769470214,
6.696597769470215
],
[
10.833517769470214,
8.466117769470214,
1.77782
],
[
11.635237769470216,
8.509597769470215,
2.43169
],
[
9.986797769470215,
8.222787769470216,
2.33596
],
[
3.56899,
6.3142277694702145,
7.891727769470215
],
[
3.0185,
7.151047769470215,
7.560807769470215
],
[
4.56991,
6.524187769470215,
7.723467769470215
],
[
9.073347769470214,
0.32425,
7.7934877694702145
],
[
9.579257769470214,
12.097733769470215,
7.165917769470215
],
[
8.109717769470215,
0.0642689,
8.026267769470214
],
[
4.98135,
9.336377769470214,
11.348597769470215
],
[
5.99857,
9.161497769470214,
11.319687769470216
],
[
4.40454,
8.502557769470215,
11.175297769470214
],
[
10.073697769470215,
4.1167,
9.531767769470214
],
[
9.280607769470215,
3.55357,
9.775957769470214
],
[
10.924297769470215,
3.70433,
9.913937769470214
],
[
10.877487769470214,
2.47454,
12.405549069470215
],
[
11.488556769470215,
3.24775,
0.130222
],
[
11.441157769470214,
1.62986,
0.167817
],
[
8.174407769470214,
1.95921,
12.355779669470214
],
[
9.165627769470214,
2.1506,
0.065494
],
[
7.692497769470215,
1.97026,
0.786415
],
[
1.92514,
12.074677769470215,
11.659343769470215
],
[
1.06396,
12.210902769470215,
12.198700769470214
],
[
2.13506,
0.516859,
11.227447769470215
],
[
7.708777769470215,
11.650687769470215,
5.00338
],
[
7.336717769470215,
0.135616,
4.94202
],
[
7.528977769470215,
11.216867769470214,
4.09795
],
[
12.135460769470216,
11.334437769470215,
4.10643
],
[
0.640375,
11.446369769470214,
3.7865
],
[
11.531433769470215,
12.144477769470214,
4.06812
],
[
3.09755,
5.29213,
4.4985
],
[
4.02787,
4.91451,
4.71752
],
[
2.37139,
4.93399,
5.21204
],
[
6.46262,
5.57649,
2.6182
],
[
5.53045,
5.5638,
2.17898
],
[
6.937967769470215,
6.40157,
2.2633
],
[
0.269014,
4.58344,
0.390844
],
[
0.0922642,
5.55293,
0.188556
],
[
1.28764,
4.3301,
0.402613
],
[
11.025617769470214,
0.747198,
9.741687769470214
],
[
10.118897769470214,
0.617796,
9.306067769470214
],
[
10.879187769470215,
1.21198,
10.634867769470215
],
[
4.06551,
11.123777769470214,
0.730235
],
[
4.51369,
10.454937769470215,
0.0830412
],
[
3.24253,
11.554213769470215,
0.275184
],
[
10.206727769470215,
6.9913577694702145,
5.84982
],
[
11.227337769470214,
6.924977769470215,
5.82209
],
[
9.788947769470216,
6.715357769470215,
6.721267769470215
],
[
2.80941,
7.471317769470215,
2.94888
],
[
1.89382,
7.811307769470215,
2.81683
],
[
2.91628,
6.755367769470215,
3.7249
],
[
7.1390677694702145,
2.66239,
2.50688
],
[
6.918377769470215,
3.66032,
2.47655
],
[
7.065507769470215,
2.36695,
3.45871
],
[
4.93354,
0.873132,
2.49744
],
[
5.79572,
1.42,
2.40164
],
[
4.91402,
0.027781,
1.8943
],
[
2.57734,
2.1816,
10.789147769470215
],
[
3.11979,
2.68018,
10.068167769470215
],
[
2.74876,
2.54395,
11.747769769470215
],
[
7.091977769470215,
9.935287769470214,
2.85558
],
[
6.13615,
9.618567769470214,
2.758
],
[
7.542297769470215,
9.793107769470215,
1.95413
],
[
7.864637769470215,
2.94733,
9.906577769470214
],
[
7.885067769470215,
2.74678,
10.921737769470216
],
[
7.426787769470215,
2.21601,
9.444787769470215
],
[
9.051337769470216,
7.899517769470215,
3.72544
],
[
8.334707769470214,
8.594507769470216,
3.94542
],
[
9.458897769470216,
7.454097769470215,
4.55826
],
[
0.516058,
6.497797769470215,
5.76612
],
[
0.847398,
5.55133,
5.68987
],
[
1.06647,
7.0912077694702145,
6.362717769470215
],
[
10.701637769470215,
1.22203,
3.6309
],
[
10.555017769470215,
1.73211,
4.53965
],
[
9.960637769470214,
1.51873,
3.00393
],
[
2.25898,
0.0744975,
3.52195
],
[
3.09304,
0.486244,
3.11014
],
[
2.39248,
0.10802,
4.52236
],
[
10.186147769470214,
10.955147769470216,
5.95493
],
[
10.938647769470215,
11.155897769470215,
5.31055
],
[
9.317627769470215,
10.886007769470215,
5.46881
],
[
2.5813,
0.0370959,
6.09573
],
[
1.80183,
0.231839,
6.7253577694702145
],
[
3.14631,
11.684519769470215,
6.42249
],
[
0.605965,
8.959087769470216,
10.154197769470215
],
[
1.16061,
9.813107769470214,
10.283067769470215
],
[
12.075961769470215,
9.178477769470215,
9.973267769470215
],
[
4.42632,
9.576927769470215,
3.01712
],
[
3.81746,
8.785917769470215,
2.8828
],
[
4.08725,
10.412047769470215,
2.48516
],
[
6.22639,
0.0229668,
8.267297769470215
],
[
5.98734,
0.158839,
7.267997769470215
],
[
5.49152,
11.976198769470216,
8.785627769470215
],
[
8.504387769470215,
5.50602,
7.533377769470214
],
[
8.759537769470215,
4.93786,
6.734607769470215
],
[
8.862397769470215,
5.0568,
8.400537769470215
],
[
0.363849,
8.396357769470214,
3.70667
],
[
0.583508,
7.756307769470215,
4.45964
],
[
0.0637301,
9.306727769470214,
4.09582
],
[
11.016877769470215,
2.42991,
6.639437769470215
],
[
11.857017769470215,
2.84952,
7.101397769470215
],
[
10.549977769470214,
1.78122,
7.209177769470215
],
[
4.28734,
11.222197769470215,
9.711907769470216
],
[
4.59163,
10.440697769470216,
10.344347769470215
],
[
3.4478,
11.668287769470215,
10.041807769470214
],
[
7.7549877694702145,
9.839257769470215,
0.0528623
],
[
7.523487769470215,
8.850607769470216,
12.299877769470214
],
[
7.939067769470215,
10.366747769470216,
11.623021769470215
],
[
12.230860769470215,
0.147222,
1.05465
],
[
11.562268769470215,
11.822684769470214,
1.08129
],
[
0.356323,
0.236566,
1.89548
],
[
6.166777769470215,
6.624247769470215,
7.247297769470215
],
[
6.226617769470215,
7.444417769470215,
6.698807769470215
],
[
7.060587769470215,
6.23741,
7.585097769470215
],
[
4.1576,
10.085777769470216,
5.82703
],
[
4.03663,
9.879437769470215,
4.8419
],
[
5.07366,
9.774207769470214,
6.168367769470215
],
[
10.455467769470214,
9.837547769470214,
9.789457769470214
],
[
10.747687769470215,
9.980157769470214,
8.840087769470214
],
[
10.489877769470215,
10.712497769470215,
10.317247769470214
],
[
4.03448,
3.48655,
8.880497769470214
],
[
3.85672,
4.33388,
8.358657769470215
],
[
4.48853,
2.77089,
8.297257769470214
],
[
7.939757769470215,
12.028157769470216,
10.773547769470214
],
[
7.294247769470215,
12.142284769470216,
9.973757769470215
],
[
8.089287769470214,
0.454569,
11.307437769470216
],
[
9.290877769470214,
3.80218,
5.38331
],
[
10.052107769470215,
3.40639,
5.93807
],
[
9.493787769470215,
4.15783,
4.46419
],
[
4.71189,
2.47852,
6.3173477694702145
],
[
3.88666,
2.1968,
5.86057
],
[
4.95809,
3.3805,
5.97862
],
[
8.311887769470214,
9.073097769470214,
8.793637769470216
],
[
8.216027769470216,
8.119427769470214,
9.124387769470214
],
[
9.057737769470215,
9.551307769470215,
9.345677769470214
],
[
0.811478,
2.40534,
3.89206
],
[
1.15511,
1.48377,
3.83651
],
[
12.279472769470216,
2.34319,
3.68773
],
[
12.046246769470216,
7.208077769470215,
12.236940769470214
],
[
11.468979769470215,
7.699217769470215,
0.455556
],
[
0.152874,
7.862487769470214,
11.732068769470215
],
[
6.7532977694702145,
9.303967769470216,
6.432497769470215
],
[
7.327287769470215,
10.001547769470214,
5.95881
],
[
7.189137769470215,
9.091927769470214,
7.3781577694702145
],
[
7.349107769470215,
1.88071,
5.16223
],
[
6.471257769470215,
1.90956,
5.65745
],
[
8.101787769470214,
2.52822,
5.46037
],
[
10.167047769470216,
10.985107769470215,
0.997932
],
[
9.231017769470215,
11.124857769470214,
0.632519
],
[
10.277597769470216,
10.004657769470215,
1.25579
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 655914177430593277699969260586130966764965785255073234118506034231108882358695801992433508582864245230399346621422123383865769414522373188586536945693925 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[0.03406089715236257, 0.8034207381273276, -0.36733169937191357], [-0.010184635905868558, 0.07786467954755574, 0.4334962958337453], [0.014558344738106513, -0.8374399189610643, -0.1782748177404499], [-0.16231117078019056, -0.6783064735747503, 3.21432907844229], [-0.18238140336818076, 0.7017144452943819, -2.8718389698064053], [0.5877837967227105, 0.6279173236336388, 0.12443648278529712], [0.1419243798491968, 0.8671487026311635, 0.1010926900173977], [0.6152853448231003, 0.6284507027595214, -0.03939542560185113], [-0.8684973279006717, -1.5212709860835747, -0.3789693380721683], [0.08884231578472646, 0.002046775181132082, 0.21703239996322718], [-0.08926815180230108, -0.3059896307628796, -0.891879281126358], [0.08217464306962723, 0.05867387205492331, 0.44991613372118233], [0.49795928279154156, 1.463796132957973, 1.5173335206664895], [-0.21329267510012784, -0.7030283792386295, -0.5095375125972874], [-0.19818200109971498, -0.6521622235751838, -0.6047261726968862], [0.761938585946891, 0.8400330955242987, -2.015544315566171], [-0.44878432923455325, -1.1397401272824723, 1.3975703930353696], [-0.08621835067032313, -0.17266653137049814, 0.6921266302754665], [-2.211637031602063, 0.02212478296239634, 0.7804464079734541], [0.5420736392761308, 0.32372600444395877, 0.15528877926430104], [1.8301842282827967, -0.5235484715869373, -0.8277480299663668], [0.8726819690102392, 1.6013385647851828, 0.8243005795185885], [-0.3283971913903069, -0.5389297379243834, -0.8019463568037495], [-0.2347692072858721, -0.7374985473007547, -0.18797321135863373], [2.0891116071970623, -3.2890281745598102, -0.6004461304428521], [-1.9516472308516895, 0.9278888767469251, 0.9061807799650657], [-0.25185858775083997, 2.167154079786579, -0.2603852818583449], [-2.952006286068137, 1.3501863791449629, 0.3245993585573959], [3.7157748394225285, -0.8628166233892384, -0.0244863949295159], [-0.7943879843125826, -0.3951437348333863, -0.24036144891789085], [-0.08700801196156895, 0.5536822239914798, 1.0827162613852592], [1.541452664553965, 0.15705066494597694, -0.9220737433501066], [-1.0790519901546018, -0.5777406580597488, -0.3400742914730457], [0.4476785432418697, -2.2438956276788207, 0.2690403338693143], [0.14490263012282464, 0.36799170183499763, -0.3286578099713276], [-0.45654217684596876, 1.9208109791106185, 0.04345869043716274], [1.49297153750219, 2.6746534770248025, 1.0782540896736068], [-0.8963934898259015, -0.859807150922876, -0.627687493603787], [-0.5795446069733032, -1.9074244639756603, -0.2863556415900422], [1.9655454430342423, 0.4757004612211694, -1.0118548931246998], [-0.5553820989292522, 0.09216270925373755, 0.17634251092343106], [-1.1541543729282775, -0.9455771162142049, 0.6609738201913921], [-0.6871527615162191, -0.36054477522623074, 2.094042111799734], [-0.7402781897372653, -0.07779052683981107, -0.8693255832912701], [1.3227325316168066, 0.3817906100989917, -0.8978982260590828], [-0.6213346446654282, 3.206254672487871, -1.3828525982935336], [1.3778787295342863, -2.612386884597572, 1.1019092370857204], [-0.9506203676239738, -0.7233835143353229, 0.28261461580224556], [1.3150614123185427, -1.066276909627363, -0.7465833381033905], [-1.8385101463453555, 1.2447551052621537, 1.2754005547142908], [0.44998985278736126, -0.21081874996747688, -0.5979136636988238], [0.6092620634747178, -0.2981953572599404, -0.10072496196963467], [-1.5228234228889894, -0.2808141360212172, 0.1287039494339243], [0.6901925888921846, 0.16951048805490943, 0.09845311380662708], [2.4481451415666258, 1.2122233149989678, -0.012988822455001015], [-1.8082332922241129, -0.9563487727076405, 0.14336450348908003], [-0.10603880571643658, 0.308672571130226, -0.39735834230971373], [0.4732156950493744, -3.2019139204146305, -0.13644054860861765], [0.8294435684884817, 2.09121476879099, 0.2816623389238404], [-1.1993138055863442, 0.8887960895938165, -0.0024715401040392845], [0.8782889544554935, -0.3255234487340268, -1.6842204772485616], [0.32471080443979583, 0.17493664496724273, -0.06551326683006281], [-1.0488228366055925, 0.24509291204187938, 1.8413418257697571], [-1.0411040167350953, -0.5091732536820505, 0.6058666500148305], [0.4092058635277956, -0.48043149070359215, 0.038795395767311405], [0.6561040254079267, 1.1617994737325956, -0.5247930228806635], [0.12617885459651387, -1.7729565508496774, -0.7014239054453238], [-0.12898755101793022, 1.8526468613890752, 0.5172650052990999], [0.06613597611849169, -0.6878205695274868, 0.03317110802358316], [-0.7773588800252553, -2.061054997892502, 1.0914454661039734], [0.9739025832895355, 0.9070957636688157, -0.47720953387000814], [-0.006187718230117968, 1.3062888434432527, -0.8290489546636416], [-3.246505282621554, -1.7307632265013972, 3.7433414337577817], [-0.43014337924730234, 0.4964632193896755, -0.13300524012468062], [3.6434781175793085, 1.3278798570023573, -3.748662215769636], [-1.5934723067823275, 0.42620938296274324, -0.9044071859611146], [0.79607918641904, -0.3796904839960244, 0.44313397963272294], [0.5433789003890632, -0.20623645954210917, 0.3153055525200646], [2.8851864572004446, -2.4563843313160327, 0.47327206845292297], [-0.15370078385049427, 1.5036304471885282, -0.43522002105763447], [-3.020122703217447, 0.7599221526661151, -0.0015051568654999975], [-0.27825391621698037, 0.06859559107947262, 0.9866993458950621], [-0.3542088383089367, -0.18835264772867222, -0.8019897209603252], [0.38160067509318957, 0.08248643135540742, -0.023818500189935005], [-0.616109263798041, 0.23665207896439455, -1.012318889600061], [-0.37072147549144596, 0.5347104054895553, 0.6908387148251645], [0.9206904267553377, -0.5568694894998031, 0.5038351260075662], [0.6115907186828398, 0.5893405699437827, -1.212045521957007], [-0.197421393793375, -0.31815761309805674, 0.36106080868948315], [-0.2265707798436462, -0.4820793286534736, 1.0863284956280257], [4.036856063956927, -3.01912966403186, 2.3347305264582063], [-3.209320518357782, 0.8094613651383403, 0.19173331737532373], [-0.8477432425634807, 1.9948292579698985, -2.4402658743167978], [-0.3763826661324202, 1.0093744633685624, -1.6044304291490392], [0.2532787638786983, -0.16372267407673374, -0.32884037307051184], [0.2505763096408927, -0.8387191615800511, 1.9406370714970866], [-0.04412433024060169, -1.1197145597757554, -0.9086135091489697], [-0.5009037090230403, -0.39413595183456396, -0.11484476499228985], [0.1563546702329349, 1.5005862833969053, 0.8752924912361039], [0.2286899861755069, 0.5000234166445509, 0.32722982829528563], [-0.024704776822031767, -0.16810288753245806, 0.8388622632967513], [-0.21199131676128724, -0.4043490779913029, -1.2818704868754043], [1.0493085151592418, -0.023235555833086157, -0.3850264434626799], [-1.1409716693292258, 0.04399076863834814, 0.5976968429159447], [0.28584437818401315, 0.3095277122979014, -0.10654226357428194], [1.0152329609219566, 2.4296806836966383, 3.322206090755976], [0.05996655756244872, 0.13794658576649615, -0.8813591367410623], [-1.8672302272455261, -3.043092696955662, -2.3078230673029054], [-0.4682765176153877, 0.32824064678506815, -0.6811338165834943], [0.3449098285728162, -0.42742271206373494, 0.020772385011266006], [-0.1287559864218153, 0.2777517592838323, 0.11462274051062162], [-1.4463854240927785, 1.0029305497013945, -0.9895917351386698], [0.4251712450543179, -1.175918843113685, 0.27124236574023486], [0.8633933666716969, 0.4996851762232595, 0.9155517742011021], [-0.8742821063878872, 2.2444376796360186, 3.3861768945366366], [0.681459047757813, -1.807244589454184, -2.5090761179713206], [0.13540587983271843, -0.3528688858707436, -0.4596817417820587], [-0.08342309713744529, 0.37986480790545923, -1.4704612038236777], [0.17179230997392947, -0.2028128593804476, -0.49664968526295156], [-0.006596382041688565, -0.40238468169841785, 1.6087755176379372], [1.2575605406989956, 0.3143424346025155, 1.826242426450054], [0.6536669598083651, -0.13318259952507577, -0.8411041901917216], [-1.9116437964104886, 0.08265208243352708, -0.922546412656783], [0.09516654437974512, -0.330603559676885, 0.9096846038163926], [0.2353554906827773, -0.20950351509853204, -0.04845554219939533], [-0.3636427105720079, 0.5804899455866563, -0.5225987965579266], [1.2321014443733271, 0.5960967055382966, 0.5733608782455902], [-0.5089954606400896, -0.9328540726748573, -0.14781409959532568], [-0.6333725345308778, 0.10446468683273404, -0.17103560544168128], [-0.055889025919623664, 3.26255002055461, -0.7797352358056107], [-0.8801969773448299, -1.2157618301755555, -0.15204210486146885], [0.8802706964110089, -2.1287594555543414, 0.9397056094138381], [0.16079038980907628, 0.49487175484334267, -1.5567038384216836], [0.2498967933073495, -0.4040715473892176, 1.9454201379674005], [-0.2033440702985015, -0.11338122470785568, -0.15619812562769617], [0.7366052456752926, -0.7734994700900066, 2.522167756841563], [0.10506311219348047, -0.3451331539791817, -0.7918468447372392], [-0.3747968389264423, 0.8726776325945816, -1.530520560681199], [-0.7472468096990007, 2.167826224213504, 0.1220714016856515], [-0.06673049870514629, -0.7441592817508017, 0.4875865765386036], [0.38833816410037586, -1.2103152921096314, -0.6937788046410055], [4.299599488649865, 2.908460000034691, -0.9211414139837263], [-2.3830381968836782, -1.145906510347555, -0.7811012067377492], [-1.5601209339598587, -2.1631689137972603, 2.170072487524132], [1.2474870471264308, -1.5027761733039846, 0.6097130507031064], [-0.758707956281992, 1.7061714133072454, -1.3046496783246864], [-0.6224404306581117, 0.14549888727574226, 0.4979809648698295], [0.10512165380485783, -0.4940174809587989, -1.3895653697314718], [0.3065152043405786, 0.947229290579744, 0.26467616515152304], [-0.40144281221759087, -0.45726202184512754, 1.3563570986257032], [1.3851422257607373, 1.0797111253345546, -0.6412561381963633], [-0.708062957817083, -0.3750461828267532, 0.38857363147058266], [-0.4300197914010612, -0.2781962418887345, -0.12424871598732379], [-1.1015536510017987, -2.635439270233282, 1.875191886392848], [0.9597008220109521, 2.5497170055141862, -1.397366581499463], [-0.018735353756116516, 0.5069486724497105, -0.7218267411142507], [-0.20362897280720468, -0.12688265485773956, 1.098028145072184], [0.3405677755748786, -0.05788160891428294, -0.6467460404188631], [-0.14795373217949986, 0.15815688458022628, -0.35976422040786593], [0.665028368831232, 1.0935009271256675, 2.1843869956098128], [0.563959529099951, 0.0479559871156418, -1.5176977795817266], [-0.09754420108479775, -0.4527868408865021, -0.1792713260585624], [0.4721879645385273, -1.3012629376961145, 0.1018866877243011], [-0.1762150203030981, 0.7218354139455658, -0.511974578196849], [-0.4195733660819444, 0.7488989840645397, 0.16478769776223606], [-0.4691698192408497, 0.7972456822309296, -0.7510585190620159], [0.8749542508148125, -0.04379909906628298, 1.2178086183659345], [-0.426120052800197, -0.7957105910881453, -0.5067275152511739], [-2.3957048670194774, 0.1468600881506575, 0.9743188791926635], [0.850661650301034, -0.10328995183109488, -0.4407966515932858], [1.16281419499647, 0.424254526784305, -0.847604477262438], [1.6456957605465965, -1.0107014065597828, 1.7535987913542277], [-2.413098230222042, -1.274515925920144, -1.1437079476091607], [1.051342294102648, 2.226862186975836, -0.6945983872002887], [-0.2441705564315115, 0.3302479735929632, 0.6639702834107817], [0.11365138340332308, -0.09772069320206137, -0.1544162924339954], [-1.0496294099179029, -0.9809449223174498, -1.1923712041185541], [-0.1858353584394454, 1.80520647409512, 0.41007574850870665], [1.8068629848763167, -2.5644738279969403, -0.2437434194892396], [-1.7794004645168453, 0.42165874837167594, -0.5088523589233894], [-0.20268320055228592, -1.9710440180880568, -0.08045438697826415], [-0.9207988371467773, 0.5828446192887238, 1.3540761439898146], [1.348586241767315, 1.3361103739204492, -1.4381852620842897], [1.802422495242952, -0.7997044299087792, 3.5795506779552237], [-0.38808708563380184, 0.06149904685583846, -0.1318174958760687], [-1.4329165170603264, 0.8993726073826609, -3.26360810597506], [1.536036481397644, -0.11341374782528754, -1.0845158738831562], [-0.5529797246549514, 0.8291660378863962, 0.9597311769205552], [-1.4502491704436846, -0.39667362227738145, 0.03407312584451695], [-0.17701161985939604, -0.11352215821672712, -0.15432349313892316], [-0.20256178091387356, 0.028506338972408257, -0.03209216444382], [0.36155819556540786, -0.15452296825917194, 0.14594033438968418]] | null | [] | null | null | null | -27.079026 | null | 5.555386 | 1.698125 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 5601267754984868416636200171724320428640354405676026252870137384002473367320347748703169994920921858812051035541086328203562047250424393131219820027613436 | PO_5601267754984868416636200 | null | null | null | [
"water_90k_train_60729"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:31 | 331436715467952064606833055456853748998352637713960654532148901820687274063617409945201160227679256575748535479327604596207826926876710985823592445385726 | CO_3314367154679520646068330 | 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
]
]
| [
[
11.097747769470216,
4.55536,
3.61365
],
[
10.158567769470215,
4.58323,
3.24179
],
[
11.587509769470214,
3.65729,
3.42673
],
[
10.919367769470215,
10.365667769470214,
4.94162
],
[
11.927494769470215,
10.172237769470215,
4.91105
],
[
10.665787769470215,
10.569727769470214,
5.87032
],
[
6.5142077694702145,
5.19294,
1.65796
],
[
6.272687769470215,
6.121607769470215,
1.99728
],
[
6.741237769470215,
5.24908,
0.653955
],
[
3.25814,
12.095414769470215,
2.12891
],
[
2.55112,
0.147674,
1.56052
],
[
3.80594,
0.276869,
2.69516
],
[
2.1146,
6.536227769470215,
1.63145
],
[
1.33148,
7.075157769470215,
1.98221
],
[
1.9792,
5.54074,
1.74423
],
[
5.77228,
7.428507769470214,
9.020877769470214
],
[
6.154427769470215,
6.7308477694702145,
8.322837769470215
],
[
6.365127769470215,
8.251037769470216,
9.072667769470215
],
[
1.76858,
10.708267769470215,
9.569337769470215
],
[
1.29722,
10.047367769470215,
8.961387769470214
],
[
1.87798,
10.331947769470215,
10.495617769470215
],
[
2.12025,
9.775017769470214,
11.926032769470215
],
[
1.77478,
10.123637769470214,
0.365505
],
[
1.971,
8.744547769470215,
11.923083769470216
],
[
1.91718,
1.76737,
6.696747769470215
],
[
1.77785,
1.57647,
7.671267769470215
],
[
2.0777,
2.77839,
6.522287769470215
],
[
11.612051769470215,
8.174627769470215,
8.503107769470216
],
[
12.310394769470214,
8.518047769470215,
7.838427769470215
],
[
11.408067769470215,
7.168367769470215,
8.306847769470215
],
[
10.134557769470215,
2.97132,
9.659507769470215
],
[
10.450957769470214,
3.68724,
10.304237769470214
],
[
9.095117769470214,
2.9901,
9.728387769470215
],
[
4.22566,
5.63947,
10.252847769470215
],
[
4.2336,
4.66273,
9.974177769470215
],
[
4.90486,
6.254317769470215,
9.824557769470214
],
[
1.51905,
8.992987769470215,
6.999157769470215
],
[
2.40271,
8.487127769470215,
6.961127769470215
],
[
1.3315,
9.455977769470215,
6.118207769470215
],
[
1.21265,
4.49531,
9.337927769470214
],
[
0.367664,
4.95987,
9.027027769470216
],
[
2.02329,
4.653,
8.753867769470215
],
[
0.50096,
2.62436,
11.170137769470214
],
[
12.183913769470214,
2.92961,
11.767589769470215
],
[
0.582651,
3.29883,
10.413567769470214
],
[
5.96399,
8.623507769470216,
11.594725769470214
],
[
5.43175,
9.398877769470214,
12.066964769470214
],
[
5.36552,
8.038677769470215,
11.032557769470214
],
[
10.888027769470215,
5.38883,
8.143397769470216
],
[
10.007837769470214,
5.86579,
8.033957769470215
],
[
10.687427769470215,
4.55785,
8.658877769470216
],
[
2.19591,
7.101087769470215,
11.454842769470215
],
[
2.16247,
7.003997769470215,
0.0433249
],
[
2.80959,
6.416997769470215,
11.028247769470214
],
[
10.194357769470216,
5.16044,
11.368617769470214
],
[
10.960077769470216,
5.78417,
11.138527769470215
],
[
9.264107769470215,
5.62225,
11.472543769470215
],
[
8.483827769470215,
0.558427,
9.470377769470215
],
[
9.237987769470216,
0.6814,
8.822777769470214
],
[
7.657337769470215,
0.366843,
8.934027769470216
],
[
8.644767769470215,
8.582807769470215,
2.86228
],
[
8.938717769470214,
9.483587769470216,
3.06341
],
[
9.260497769470215,
8.237627769470215,
2.15
],
[
4.87125,
3.51304,
7.783217769470215
],
[
5.48529,
3.15595,
7.031597769470215
],
[
4.01187,
3.00058,
7.867627769470215
],
[
4.18119,
10.342987769470215,
3.93616
],
[
3.63008,
10.853737769470214,
3.1995
],
[
3.93135,
9.335997769470215,
3.9132
],
[
10.506817769470215,
8.752457769470215,
0.535079
],
[
11.248427769470215,
8.955057769470216,
1.14538
],
[
10.839527769470214,
8.223517769470215,
12.161195769470215
],
[
2.4695,
4.51589,
6.573257769470215
],
[
1.87298,
5.14777,
6.032857769470215
],
[
3.37962,
4.94537,
6.739287769470215
],
[
2.18122,
3.99348,
2.69853
],
[
1.5041,
3.31518,
3.04999
],
[
3.01123,
4.02835,
3.28255
],
[
4.03898,
11.918409769470214,
10.444627769470214
],
[
4.27255,
11.392187769470215,
11.323447769470215
],
[
3.18175,
11.598560769470215,
10.020587769470215
],
[
2.87744,
2.11406,
0.595266
],
[
2.81566,
2.91071,
1.233
],
[
2.1836,
2.18685,
12.309814769470215
],
[
3.90797,
7.725577769470215,
6.8981477694702145
],
[
4.46734,
7.355557769470215,
6.111287769470215
],
[
4.33982,
7.600067769470215,
7.813767769470215
],
[
1.22013,
10.673437769470215,
4.53225
],
[
0.780725,
11.565709769470216,
4.66556
],
[
2.16222,
10.720587769470214,
4.81392
],
[
0.0841927,
8.028097769470214,
2.82123
],
[
12.120139769470216,
8.186247769470214,
3.70058
],
[
0.25765,
8.903887769470215,
2.3397
],
[
8.539007769470215,
3.93665,
2.91055
],
[
8.311517769470214,
2.99894,
2.73415
],
[
7.831777769470214,
4.56298,
2.52432
],
[
3.03605,
7.734147769470215,
4.06965
],
[
2.91532,
7.240217769470215,
3.20425
],
[
2.42417,
7.397717769470215,
4.76766
],
[
11.910559769470215,
7.2705177694702146,
11.118577769470214
],
[
0.48754,
7.078357769470215,
11.198487769470216
],
[
11.707455769470215,
7.544457769470215,
10.122677769470215
],
[
7.377527769470215,
3.58524,
9.809537769470214
],
[
6.8149077694702145,
3.5876,
8.938487769470214
],
[
6.900177769470215,
2.97587,
10.508167769470216
],
[
0.133034,
2.2989,
3.12269
],
[
0.0270315,
1.89409,
2.17234
],
[
12.234492769470215,
1.63482,
3.7931
],
[
6.01618,
7.804097769470215,
2.70365
],
[
7.008767769470214,
8.060337769470216,
2.65966
],
[
5.39064,
8.492457769470215,
2.26827
],
[
4.78332,
3.97993,
3.68462
],
[
5.26482,
4.27933,
2.81891
],
[
5.05348,
4.61335,
4.39577
],
[
10.540947769470215,
2.48942,
0.116113
],
[
10.245737769470214,
3.2731,
0.715762
],
[
9.737337769470216,
2.16853,
11.990020769470215
],
[
8.624557769470215,
11.234987769470216,
3.90868
],
[
9.553717769470214,
11.046047769470215,
4.26782
],
[
7.911727769470215,
10.713597769470216,
4.39907
],
[
0.933025,
0.80477,
9.283397769470215
],
[
0.888893,
1.50707,
10.011587769470214
],
[
1.15617,
12.299184769470214,
9.567607769470214
],
[
7.423637769470215,
5.85587,
11.367357769470214
],
[
7.2996577694702145,
4.94633,
10.877767769470214
],
[
6.964077769470215,
6.606077769470215,
10.877167769470216
],
[
7.804387769470215,
7.612267769470215,
5.83711
],
[
7.512747769470215,
8.589227769470215,
5.99957
],
[
8.273867769470215,
7.695797769470214,
4.91803
],
[
7.924007769470215,
1.39705,
12.125986769470215
],
[
8.111477769470214,
0.961197,
11.227147769470214
],
[
6.916207769470215,
1.56434,
12.259151769470215
],
[
10.019027769470215,
11.658308769470215,
11.216537769470214
],
[
9.396107769470214,
11.216097769470215,
11.892105769470215
],
[
9.494217769470215,
12.181848769470214,
10.534367769470215
],
[
6.454017769470215,
10.095677769470214,
5.74844
],
[
6.041487769470215,
9.927417769470214,
6.670727769470215
],
[
5.72238,
10.215607769470214,
5.10259
],
[
8.143407769470215,
3.81716,
5.93323
],
[
8.135297769470215,
4.26902,
4.96625
],
[
8.667367769470214,
2.9238,
5.98044
],
[
4.90365,
1.10311,
6.051637769470215
],
[
5.2708,
0.773951,
5.18433
],
[
3.94341,
1.32031,
5.91009
],
[
6.838427769470215,
9.870967769470216,
9.155077769470214
],
[
6.3181677694702145,
10.685867769470216,
8.818027769470214
],
[
7.328427769470215,
10.053947769470215,
10.009767769470216
],
[
8.172137769470215,
10.005967769470214,
12.363262269470216
],
[
7.3549077694702145,
9.493757769470214,
12.053551769470214
],
[
8.946307769470215,
9.461577769470214,
0.242144
],
[
5.11462,
10.702357769470215,
0.586147
],
[
5.9528577694702145,
11.199487769470215,
0.793483
],
[
4.31264,
11.175207769470214,
0.942821
],
[
10.051657769470214,
10.836887769470215,
7.615237769470215
],
[
9.803707769470215,
10.071667769470215,
8.313097769470215
],
[
10.738617769470215,
11.487018769470215,
8.034427769470215
],
[
5.31962,
1.89354,
11.160587769470215
],
[
4.6573,
2.01123,
11.871092769470215
],
[
4.99971,
1.12187,
10.582267769470215
],
[
5.22637,
1.32938,
3.21778
],
[
5.21032,
2.33302,
3.44355
],
[
6.1732977694702145,
1.0898,
2.88216
],
[
12.432832469470215,
5.89101,
5.51587
],
[
11.815798769470215,
5.67766,
6.325047769470215
],
[
12.038594769470215,
5.6151,
4.60768
],
[
9.672517769470215,
0.969209,
5.59102
],
[
8.966367769470214,
0.393263,
5.13401
],
[
9.957477769470215,
0.591494,
6.500447769470215
],
[
7.843157769470215,
1.06083,
2.48697
],
[
8.246637769470215,
0.319588,
3.04818
],
[
8.036347769470215,
0.993963,
1.50567
],
[
12.259511769470215,
0.171954,
0.0386798
],
[
11.474524769470214,
12.226937769470215,
11.971274769470215
],
[
0.1267,
1.00351,
12.051627769470215
],
[
7.805167769470215,
5.89449,
7.794247769470215
],
[
7.824707769470215,
5.03589,
7.283837769470215
],
[
8.113897769470215,
6.592197769470215,
7.084147769470214
],
[
0.038535,
10.630277769470215,
1.81261
],
[
0.441822,
11.000537769470215,
2.66739
],
[
12.265306769470214,
11.361327769470215,
1.14364
],
[
12.287604769470216,
0.663349,
5.0751
],
[
0.570548,
1.23757,
5.5864
],
[
11.337177769470214,
0.899212,
5.36808
],
[
5.94741,
12.312875769470216,
8.396197769470215
],
[
5.20461,
12.075737769470216,
8.992557769470215
],
[
5.73713,
0.51678,
7.609387769470215
],
[
5.60699,
6.21796,
4.96433
],
[
5.22549,
6.746157769470215,
4.20017
],
[
6.404777769470215,
6.5771777694702145,
5.47308
],
[
10.937997769470215,
1.03943,
7.993637769470215
],
[
11.883184769470216,
0.9616,
8.367277769470215
],
[
10.569357769470216,
1.83883,
8.447937769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 320769654502635851707083068696597619940799947417669532509959490828920421876998678233096168259929704807799406073474844027947584890226488642006741246291865 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[1.8499799657596618, -1.0230948825091541, 0.040450345438871285], [-0.8636362059485215, -0.4525526744409926, -0.30527802495347023], [-0.8898715206768971, 1.4886914952481556, 0.20364371662044048], [1.9052259012372659, -1.1139211084572247, -2.6319701377072158], [-0.8372664623347609, 0.34139386275764816, -0.3870853736169002], [-1.1946825136640458, 0.6506531509263451, 3.214996886453558], [0.0837244780256473, 0.052787187799754734, -1.1622070968044087], [-0.09330622206264212, 0.3108624610373053, 0.2229511736942619], [-0.13043374563973406, -0.04194528137266636, 0.9653381623658096], [-2.2070881315772586, -0.8539616626164543, -1.7104080914047037], [1.280790719376666, -0.3038422377292446, 0.8612555137525086], [0.9590677053249449, 1.2975726479715115, 0.601330759236999], [0.8550631121934804, 0.9881390358933796, -0.6451372302098999], [-0.8880675717633426, 0.1310295691510859, 0.5423381606312434], [-0.16996581169895564, -0.9712747154010404, 0.49509291204187933], [0.5350790008204498, -3.547504566245687, -2.6916045258302934], [-0.6974951128595538, 2.3504413603856285, 2.481284030021873], [0.33409220607341034, 0.9181709692582821, 0.09336606459871677], [-0.3278035360867838, 1.130837465937455, -2.0522650833545817], [0.06768884656547207, -0.20874247415062627, -0.2604798157196802], [0.18639865883336543, -0.884364272791767, 1.861722979360396], [-0.43560596205115926, -2.4018062038496963, 0.8264644509317224], [-0.1909458242919067, 0.6685235198512436, 0.33088976311028545], [0.7032755549311117, 1.791594465345968, -0.7841670526076603], [0.6057972673643093, 1.9444357716131293, -1.9252124410030649], [-0.4142864081122195, -0.460509997172657, 1.4323180916995801], [-0.3266921127537454, -1.3588245191348678, 0.37972907809537687], [-0.13421510009314622, -2.7932024082717994, -0.8327695992978476], [-0.098408448725354, 0.055606291618749276, 0.3548705753382838], [0.41903434961570685, 2.4087054411609103, 0.41584838503208077], [-2.5194618334712313, 0.654291403663057, -0.17312402322237314], [0.43010868792204165, 0.19691446680300356, 0.6334072258561385], [1.759843229901147, -0.31363863434128975, -0.4717413137257963], [-1.55154350378916, -0.5700521930988547, 1.2246514822736], [0.6082820335361041, 0.23624922594980513, -0.3818829757524982], [0.7341248159191553, 0.17381394695349453, -0.7938069046144666], [-0.7162024100063658, 0.06913157205474985, 0.18420746800158885], [0.45941288401128855, -0.17008939954519672, 0.1347588866166071], [-0.013759923887232378, 0.1759665436859186, -0.24151493548280786], [-0.33255364579809993, -0.5977271978255477, 0.8304019163488073], [0.04067926482143507, 0.32264840515304943, -0.5472946837278605], [-0.009136654333900537, 0.32220869260537055, -0.55172650052991], [0.4141628202659784, -0.05527455582094419, 0.23347391992895217], [-0.708292787846935, -0.32449918735570576, 0.5877187504878468], [0.6293223223066956, 0.36891449108693125, -0.43497718178080974], [-0.8661513270299196, 2.2331413168480156, 1.814438703030114], [1.3167265959310543, -2.0249456647118107, -1.0625952927340754], [-0.5119875874438217, -0.2624038833469497, -0.45634703814137756], [0.6936140208460174, 1.2853743107267313, -0.4620450883154412], [-0.8149946315174159, 0.57885078046809, -0.3424116195124828], [-0.010607653253265754, -1.8214159958231644, 0.7603080936596399], [-1.089641517190419, 0.5985034162282551, 1.5541800445089704], [0.39149507469909606, -0.42125589535708646, -1.1209504382381663], [0.7132449745278945, -0.4758955999257605, -0.29906047218362813], [-2.1741964188144935, -0.20363591107225681, 0.036908491222227426], [0.0413119478658764, 0.9738895740425628, 0.29111572505737077], [2.0120274824678717, -0.6859515743790686, -0.25856789005625197], [-0.13376844928041517, 0.02653209901598056, 1.1090166223484987], [1.457282836640284, 0.20279421279312002, -0.6817539240225285], [-1.6082117836024512, -0.4547859285046478, -0.3987919613261106], [-1.5709966644290763, -3.6496965376322823, -0.18212425391968612], [0.9102136465266177, 4.342530003659935, 1.220141609989714], [0.6531726084234006, -0.8282683998452767, -1.0690999162204495], [2.1525793867614436, 0.293156875907395, -0.7768515193933181], [-1.2038063322075998, 0.35449764359173164, 1.0491133764546507], [-0.7007994615906319, -0.6365771457018315, -0.17480438428968645], [-2.0438090728222957, -0.7402304891650319, -1.8879322755948262], [1.7840837934270346, -0.9919550816720525, 1.9306676519003039], [0.32747396849680754, 1.4633971827174754, 0.28617568034025254], [-2.5194921883808346, -1.2082511582566222, -2.283521793957812], [2.379599419267215, 0.8123494179662905, 1.8669960608000167], [0.0298766463202044, 0.276713621375407, 0.5769384211630961], [0.08385023407971719, 0.6232730224643677, -0.24449578760583024], [-0.12799407819077802, -0.42449346328703774, 0.26229807480490464], [-0.22405305691285365, -0.3147123308581073, -0.03020630063849384], [-0.021454589922516927, 0.04257909188517865, -0.472855772549795], [-0.3064132985726254, 0.003067940358673612, -0.021130399487956038], [0.46655496059932733, -0.07158251418441562, 0.1941482672550315], [2.303360895591253, -0.6983667324067281, 2.822828800044405], [-0.8773349430108254, 1.3339074747663973, -2.586060505140387], [-1.1312711075032134, -0.6650066867529439, -0.3841535229908085], [0.4488190205598139, 0.33611557761923844, 0.49067844090246016], [-0.009838676664706607, -0.31040713739325915, -0.054593304921137946], [-0.5896094277145528, 0.09398096833896201, -0.5946700247869519], [0.430063155557637, -0.5163240031014045, -1.0281554795815533], [-0.6415596872923941, 0.41639000334771287, 1.2706738616475257], [0.2652052078617481, 0.017379790221556148, -0.16802309748435854], [-2.119232350354632, -1.399820992761655, -0.6922827412391395], [-0.9226548230482228, 1.6098075845644415, 0.2924973070858766], [2.9940912000249775, 0.028270047683226572, 0.6176443549408253], [1.3637029867496484, -0.7772981702060492, -2.7156022500793564], [-1.2755956934188821, 0.31078570648016607, 2.6746144492838844], [-0.02301071268124049, 0.6074494417298483, -0.041207396884372076], [0.8473096009977226, 3.284479274535006, 0.8397729105848437], [-0.7624459465788282, -3.392477706487104, -0.5754076664359693], [-0.1998727695646065, -0.05473510571314089, -0.2587287710771483], [2.0593768050330175, 1.6268236796047963, -0.6975341406004721], [-0.3254597034238604, -0.7186134571119819, -1.291900616291393], [-1.657226289780109, -0.8416115508236588, 1.7293365457500522], [1.3681434763830131, 0.17370423563735768, -3.252697684180582], [-1.6187275915720893, 0.4148909044548866, 0.16965055428064935], [0.4051586867945736, -0.26560285717754845, 2.8175253636951814], [-2.482623982460066, -1.7417863951029724, 0.07260894377056545], [1.1201915654980894, 0.27056935403017796, 1.4694248004815156], [1.0261824104573531, 1.1826532966299113, -1.3866035978373428], [0.11334913523198957, 0.34907495581192444, -3.898337938606762], [0.18773080572337486, 0.9793924855120353, 1.716578810885444], [-0.2902315299047897, -1.1578012984963044, 1.5458844813560144], [-0.6383941038623587, 0.21926305217748776, -0.5403347365974401], [-0.32672593679587447, 0.3185669707361326, 0.005586821112446727], [0.9831608307184747, -0.5035792774837687, 0.34690457977530426], [0.28912357570427727, -1.1164795936951986, -3.4069873532773762], [-0.715421855188001, -0.5627583419628005, 0.9406466116115335], [0.6276571386941838, 1.7856102117385038, 2.262455486693275], [-1.781720446893652, 1.0231295738344148, 0.1609087739565283], [0.5088003219354984, -1.0183725258580467, -0.8264297596064616], [1.3296534510063087, 0.23945557168702178, 1.0560039409345496], [-0.6013134135743686, 0.9886463965253168, -0.7388298269076327], [0.9409241422136188, -0.4473446392362358, 0.35243654522968265], [-0.5324294508536668, -0.3763284609367005, 0.5521644785113259], [-0.29576739813325975, 0.54085510647635, -2.241796802500551], [-0.02580410155538557, 0.060466112646202254, 1.1997387743207872], [0.29083472532275945, -0.5491983702015393, 0.6110660123882722], [0.14697977322280675, -2.3352118685961982, -0.07858235633888568], [0.40204037029520584, 1.6240743920778888, 0.47570479763682694], [-0.29852535849148243, 0.6781937267676531, -0.35980845184757326], [0.9061590978867778, 2.706582505511584, -2.4262462424958327], [-0.1845366019499994, -1.2181295131245955, 0.600094880774588], [-0.5197107437299766, -1.0721354071807574, 1.3538593232069356], [-1.1853635564159004, 0.25194097964833406, 0.6162306834364533], [0.02467897514886915, -0.08146997552527004, -0.38930431750888533], [1.0935009271256675, -0.13591931144657624, -0.4800368768787521], [0.9635645683618583, -0.3903376853600873, 0.8596336942965727], [-0.08377304588101223, -0.2563823365648303, -0.1196291323873009], [-0.6324835693210734, 0.5462539439700406, -0.8136980432357986], [1.7955406035943682, -0.8294479049041392, 2.933585192354726], [0.6378693975677912, 0.300520976977102, -0.5931522793067979], [-2.4192039034679182, 0.5518912843248982, -2.529856221802457], [0.5023303897743849, 0.6675608355752602, -3.4100098349907113], [0.3410898800200516, -2.4066239616452707, 3.963900206933755], [-0.7601780011899125, 1.5869806925429262, -0.5670904212047256], [1.0902659610451109, 0.14388790885895028, 1.6592687415548304], [0.9044592229490054, -0.5525851108301114, -1.5746696084910488], [-2.044437853092645, 0.45560117464827327, 0.11150008759559628], [-0.6012527037551625, -0.230243290264053, -1.516769786631004], [0.5626846228966216, -0.028359377845772773, 0.21097052451549228], [0.543630412497203, 0.3348528133797503, 1.0655917559534651], [-1.137021194665168, 2.768879452848418, -0.465934853160293], [-0.34260979370803435, -1.1588377018384668, 0.018046817678005526], [1.4028174559810447, -1.610575130135834, 0.4739398764641907], [0.04569324542551512, -1.6871649034800602, -1.5462530766869091], [1.55862920697365, 0.7975709134052483, 0.4792433128134145], [-1.684099057610149, 1.0250115782298057, 1.1392804672227685], [0.24639904043794328, -2.3797251753212847, 3.6533955001882004], [1.0116554180044508, 3.1624959020872034, -3.100871099177295], [-1.1698088334521513, -0.8027832850256629, -0.7848608791128734], [2.180475548686673, -0.4394089985828593, -2.2611198706707394], [-2.4043430070093823, 0.7838374850176839, 2.7979464470011948], [0.08436236476887772, -0.2713702900021335, -0.2675165174072397], [1.3078499530799825, 0.4100007285178304, -0.15625623359750776], [-0.5404561562358524, -0.6347992152822226, -0.0723184039215074], [-0.9046109974970209, 0.12315593924161294, 0.33502496908135637], [-0.559384610581201, 0.014225524836387038, 1.5917550861819247], [1.0707130628450703, 0.2145975025714945, -1.90254599636088], [-0.23427442225934195, -0.28903121005077076, 0.6299424297457299], [-0.4515162710988304, -0.08518108004502935, 0.17980210333505053], [0.2682029720058351, 0.029476525247479242, 0.13422117107506681], [-0.11634559845137925, 0.2516430678926581, -0.3001757982907584], [-1.0901315321597258, 1.193307869900592, 1.4719529308098864], [0.4722963749299669, -0.863506113478794, -0.04623573102427872], [0.676801737341569, -0.3374906550242579, -1.6029733934880914], [0.17753242337987174, -2.3310705916432064, 1.7117220253489513], [-0.8593431544475146, -0.29019900678735777, -0.4590226066021061], [0.6973520111428536, 2.4932482008211436, -1.2730979180001145], [1.0434196626962446, 2.41365762784187, -1.2546421329614423], [-0.1623159408374139, -2.159495969735288, -0.42097359469777784], [-1.01854598248435, -0.4836968116937519, 1.629551285053416], [0.4209441070713063, -1.2958554273711087, 0.506705833172886], [0.002327380301918604, 0.09316051849654734, 0.15608884795312508], [-0.1080548053556468, 0.811044156853358, -0.5806634022129596], [2.747726417270729, 1.3884075467508972, 1.7454940304902058], [-2.2465191591516582, -1.8889253147804126, -1.2866665625926907], [-0.1638965643446028, -0.03852636453991497, 0.0325046009370127], [3.3832281318894806, 1.6720698405760146, -3.225833589181857], [-3.245546934761228, -0.24768131854789052, 1.8456912506743128], [-0.4799805034752035, -1.2765670505261808, 1.3165618121360663], [-1.2281249512153238, -2.5302638448742703, 1.6953433834102614], [0.4420368664713545, 1.553009212281423, -1.0594990919545613], [0.7875017562483413, 1.104502413648955, -0.4061100963898472], [1.2976853947786087, -1.9471980683870094, -0.5790762740822843], [0.4268988730522989, -0.5851819473281609, -0.2348659093550362], [-1.4446682034923757, 2.4246417687025272, 1.2197513325805316]] | null | [] | null | null | null | -26.291718 | null | 4.964681 | 1.837811 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 6775029101663536309933505442816275723845146496854254535359728930408024283192501240226739088946716187882872554090568755411018528159173956007715499479736127 | PO_6775029101663536309933505 | null | null | null | [
"water_1k_test_8266",
"water_90k_test_8266",
"water_10k_test_8266"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:59 | 7936008806326389578747294345937776027734477104636205876984143501825936057563217968290562873484052078319810498789585480704973999318772353285212552067481202 | CO_7936008806326389578747294 | 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
]
]
| [
[
28.884601593017578,
18.056772232055664,
11.668839454650879
],
[
28.03976821899414,
18.639278411865234,
12.036338806152344
],
[
28.382375717163086,
19.38534927368164,
12.753358840942383
],
[
27.4728946685791,
19.08767318725586,
11.220427513122559
],
[
27.059019088745117,
17.739107131958008,
12.774133682250977
],
[
25.855854034423828,
17.98764991760254,
12.740954399108887
],
[
27.53059196472168,
16.64725112915039,
13.38056468963623
],
[
28.52605628967285,
16.55216407775879,
13.522485733032227
],
[
26.72268295288086,
15.83812141418457,
14.270654678344727
],
[
25.7778263092041,
15.695239067077637,
13.746280670166016
],
[
27.458303451538086,
14.501108169555664,
14.270033836364746
],
[
27.463581085205078,
14.157062530517578,
13.23576831817627
],
[
28.49587631225586,
14.709342956542969,
14.531126022338867
],
[
26.971141815185547,
13.846936225891113,
14.993118286132812
],
[
26.428951263427734,
16.45516586303711,
15.630644798278809
],
[
27.274263381958008,
17.18720245361328,
16.1406307220459
],
[
25.320560455322266,
16.06285858154297,
16.263004302978516
],
[
24.876211166381836,
15.198402404785156,
15.988426208496094
],
[
24.799049377441406,
16.688812255859375,
17.461273193359375
],
[
25.61760139465332,
17.018802642822266,
18.1009464263916
],
[
24.192394256591797,
15.990558624267578,
18.037918090820312
],
[
24.061491012573242,
17.4436092376709,
17.188522338867188
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12117247399722935270508158460004635802151820053863529495889960570734438400075751487652495386788735022620546102940312042350290170694771162906182010118975496 | 1 | GROMACS | AMBER-03 | null | [[-0.5261098146438599, 0.03643079847097397, 0.2443564236164093], [-2.3704402446746826, -1.3582980632781982, 2.8788719177246094], [0.22044575214385986, 0.4579700529575348, -1.1128880977630615], [1.3720299005508423, 0.5332361459732056, -0.28702324628829956], [0.7567248344421387, -1.3268795013427734, -1.7113364934921265], [-0.48011475801467896, 1.743462324142456, 0.37831443548202515], [0.9256011247634888, 5.3229193687438965, 3.5790021419525146], [0.23916172981262207, 0.1824563443660736, -1.6916910409927368], [-0.9100486040115356, -3.209273099899292, -6.402956485748291], [-0.9099421501159668, -0.6690337061882019, 1.3989551067352295], [-0.3036717176437378, 3.566434144973755, 1.5241132974624634], [-0.6846885681152344, -2.589459180831909, 0.7223109602928162], [0.24406932294368744, -1.6240030527114868, 1.465938687324524], [0.4827636480331421, -1.5226173400878906, -0.9469171166419983], [2.268721580505371, -2.402188777923584, 1.1245559453964233], [-0.9674893021583557, 3.141634464263916, 0.9461442828178406], [1.0155885219573975, 0.6970429420471191, 1.1667600870132446], [-1.0698750019073486, 0.147799551486969, -1.8395072221755981], [-2.1533560752868652, -1.576750636100769, 1.1121646165847778], [-0.5671112537384033, 1.3390151262283325, 0.03024149127304554], [1.104568362236023, -1.398151159286499, -0.3808653950691223], [2.2550692558288574, 0.7652341723442078, -0.6403114199638367]] | null | [] | null | null | null | null | null | 7.219797 | 2.669487 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 7468913576397805176142794167504305178215987414228918513999199053346188702758981428675091088260483627405950868083796425830376263070720015000971444900329555 | PO_7468913576397805176142794 | null | null | null | [
"ala_40k_test_3755"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 6979279378388758786930281608221448635885170925985113705761493373643739925470265107376064191930794856670129435316682994127801224530613625433701948051718802 | CO_6979279378388758786930281 | 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
]
]
| [
[
6.60050232,
4.78582233,
4.99132467
],
[
5.18801685,
4.6575952,
5.0198233000000005
],
[
4.38656178,
5.80835432,
5.03033202
],
[
4.95345892,
7.05945511,
5.21354018
],
[
3.05189906,
5.82481906,
4.761491990000001
],
[
2.28650718,
4.67074621,
4.76845839
],
[
3.02148751,
3.41870031,
4.9887301200000005
],
[
4.4516781000000005,
3.41819017,
4.8806331
],
[
7.1565208600000005,
5.85899192,
4.81705992
],
[
7.32375649,
3.6975992900000003,
5.07632339
],
[
5.84943996,
6.7952645,
4.9265674200000005
],
[
2.58939967,
6.7954701,
4.56639996
],
[
1.2167069300000004,
4.70747525,
4.49196517
],
[
2.5234259000000003,
2.4587088400000003,
4.69013374
],
[
4.9405370600000005,
2.46835855,
4.80832631
],
[
8.18113237,
3.93620807,
5.51354927
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8122441382839418843227787715054963312649504694199744919317581200930541768011780577044257568571753457101950019095924285474231874758178179890718217575716660 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.0644575405052665, 0.5028272056843344, -0.5494911533695837], [-2.4710048272811935, -2.068740526801473, -0.41206070559116886], [1.4398886178189378, 2.2559984739854064, 0.3011033422358711], [-1.1432810519722048, -1.224078514772363, -0.47251781477522403], [-2.4915231018380943, -0.02171444377075388, 0.10908849905037646], [1.3361616821626885, -1.5229246588581349, 0.1239017853269563], [0.19780899988382966, 0.3457113546799577, -2.3977911073631484], [-1.5394205843579158, 1.4499222991876506, 1.333792480853198], [0.7244187737176091, 1.8304751959296213, 0.14498327426999374], [1.207303059686253, -2.3331284064032753, 1.1575096695930112], [1.7698013533361907, 0.8602653169545904, 0.19205341801935547], [0.07230383213550129, -0.012475438144548497, 0.13635365491742474], [0.454582700681037, -0.22440572021717262, 0.37265082756373824], [0.21974459317988618, 0.7074215212679605, 0.7716428504532579], [0.5172781621135047, -0.48518301355735594, -0.04710939512372845], [-0.35851974977128914, -0.0599706451644492, -0.764109626060325]] | null | [] | null | null | null | -13,487.647067 | null | 3.248899 | 1.75732 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:09:01 | 8846119499660272544342584666139502306514922283904277471757913844698952979357686010601993726052530141399666007705555085483820243903706839813063666055517421 | PO_8846119499660272544342584 | null | null | null | [
"salicylic_acid_10k_test_6781"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 4860431597495766520615208407285414026266365371109778434491119735416451440429132323299639415670041467587889004705506334734929966333467916129970359605711612 | CO_4860431597495766520615208 | 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
]
]
| [
[
-1.10495,
4.35514,
8.55291
],
[
5.10936,
7.7267,
-1.15378
],
[
8.31733,
6.73398,
-3.76221
],
[
-0.15367,
7.5394,
8.08503
],
[
0.30239,
1.16963,
2.37023
],
[
1.5343,
7.98059,
-1.65012
],
[
-1.42434,
8.20083,
0.61384
],
[
8.73093,
8.23203,
3.83939
],
[
6.76627,
10.6881,
-1.50674
],
[
4.14766,
3.69605,
6.77574
],
[
4.09704,
4.63824,
-0.86892
],
[
8.8184,
3.54479,
-2.1816
],
[
5.03499,
7.95473,
2.23237
],
[
3.70856,
3.45066,
3.89326
],
[
0.8089,
10.92863,
-0.03612
],
[
4.8003,
7.15227,
6.48219
],
[
6.12019,
10.05803,
6.06026
],
[
2.23546,
2.29859,
8.23728
],
[
8.95151,
3.8189,
2.96397
],
[
2.12205,
9.53934,
5.24029
],
[
0.02698,
11.12103,
-4.03251
],
[
2.06001,
2.28512,
-0.03026
],
[
7.82527,
0.5642,
-1.41095
],
[
11.23578,
0.335,
6.01687
],
[
8.15686,
2.12513,
7.09409
],
[
0.19886,
6.54333,
3.15046
],
[
6.33589,
2.40025,
0.65245
],
[
-2.03709,
9.45208,
-2.53203
],
[
3.61086,
9.37155,
-3.69306
],
[
1.11378,
5.19334,
0.81378
],
[
7.46832,
5.58554,
0.0473
],
[
2.0713,
8.78295,
1.65003
],
[
8.27846,
8.94923,
0.48822
],
[
0.4625,
2.65424,
5.86281
],
[
6.62069,
2.3578,
4.47445
],
[
1.30182,
6.02716,
6.19474
],
[
7.06478,
5.99701,
5.00526
],
[
4.99493,
2.10548,
9.87595
],
[
10.67311,
1.74528,
8.64494
],
[
1.54565,
9.44489,
-3.66779
],
[
8.06785,
9.27913,
-4.64905
],
[
-1.07637,
7.9611,
-1.69995
],
[
4.47456,
7.70086,
-3.1874
],
[
4.44789,
2.19042,
-0.53853
],
[
10.08351,
1.64419,
-1.8475
],
[
1.70722,
4.90893,
-1.10264
],
[
7.56077,
5.86024,
-1.95618
],
[
2.29303,
0.2026,
1.81337
],
[
4.3434,
11.02117,
-2.63872
],
[
-0.82894,
5.71236,
0.95991
],
[
5.45177,
5.83894,
0.57263
],
[
1.79803,
3.52118,
2.01438
],
[
8.24253,
3.76128,
0.60171
],
[
2.84849,
9.59461,
-0.04828
],
[
8.6861,
9.04952,
-1.467
],
[
5.41532,
1.9297,
2.80698
],
[
10.90683,
1.94534,
1.86555
],
[
2.29594,
6.55913,
2.01798
],
[
8.76568,
6.96556,
1.07174
],
[
0.16424,
9.25403,
2.04169
],
[
6.48857,
9.81355,
0.89823
],
[
2.42259,
2.15096,
5.50704
],
[
8.64023,
1.95959,
4.45209
],
[
0.00434,
4.69078,
5.34783
],
[
6.31504,
4.50995,
3.76839
],
[
-2.47981,
9.72329,
4.76736
],
[
3.32704,
9.26584,
3.21355
],
[
-0.00556,
2.26118,
7.79561
],
[
5.64846,
1.88807,
6.1362
],
[
0.42465,
7.69535,
5.46732
],
[
6.306,
7.71828,
4.25118
],
[
3.20056,
5.68154,
5.51503
],
[
9.08697,
5.96954,
4.49278
],
[
3.94726,
0.40086,
9.14834
],
[
9.70226,
0.12982,
7.74105
],
[
1.01262,
5.67319,
8.17295
],
[
6.65303,
5.55247,
6.91301
],
[
-1.65764,
9.46911,
7.95361
],
[
4.04525,
9.45937,
6.66303
],
[
3.96004,
3.71149,
9.24081
],
[
9.87853,
3.60787,
7.86445
],
[
0.50327,
1.49515,
10.84508
],
[
6.92825,
2.08463,
9.40145
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8116748184028155621132868963842435312552599875940283186209094116847306568164841616007898464930991641723621147116524431901011520680045669955597934534346313 | 1 | VASP | DFT-PBE | null | [[-0.152996, -0.005694, 0.085247], [0.468718, 0.099125, 1.363064], [0.389784, 0.774232, -1.240974], [-0.400011, 0.949128, 0.041975], [-0.716062, 0.399626, 0.210899], [-0.056846, 0.029446, -0.173964], [0.645311, -0.353044, 0.014645], [0.050033, 0.261043, -0.224275], [-0.039906, 0.098786, 3.59E-4], [0.112216, 0.347537, 0.091235], [-0.224207, -0.374712, -0.37598], [-0.2198, 0.588071, -0.09817], [0.253008, -0.154583, -0.284146], [-0.168673, 0.286352, -0.347156], [-0.271946, 0.117203, -0.072433], [0.041573, 0.128297, 0.241121], [1.015142, -0.077789, 0.164494], [0.493624, -0.451338, 0.314897], [0.102616, 0.217237, -0.019239], [-0.483238, 0.229535, 0.104467], [-0.16158, 0.058239, -0.268136], [-0.126315, 0.188566, 0.030868], [0.233977, 0.030549, -0.009237], [0.378279, -0.52657, -0.074694], [-0.204907, -0.211338, -0.191459], [-0.4221, 0.218446, 0.21336], [0.333702, -0.210209, 0.451409], [-1.257189, 1.6851, 0.760511], [-0.824338, 1.570414, -0.535017], [0.434448, -0.896783, 0.276157], [-0.269074, -0.076594, -0.292528], [0.47266, -0.043779, 0.913021], [1.280851, 0.741277, 1.249381], [-0.884374, -0.746292, -0.99082], [0.345894, 0.511782, -0.937144], [0.72302, 0.056443, 0.550505], [1.534298, -0.286524, -0.004742], [-1.701481, -1.454108, -0.553158], [-0.746591, 0.589123, -1.396083], [0.728305, -0.780222, 0.440767], [0.107672, 0.128923, -0.599262], [1.11139, -1.85223, 0.973977], [0.168074, -1.672183, -0.224955], [0.390044, -0.122967, 0.250884], [0.83975, -0.503883, 0.934042], [0.010687, 0.621215, 0.489977], [-0.559959, -0.960463, 0.833092], [0.347841, -0.80217, -0.294087], [0.01727, -0.263318, -0.793751], [0.193704, -0.167712, 0.600957], [0.635253, 0.693724, 0.276933], [-0.637294, 0.828946, -0.58442], [0.094198, 0.583476, -0.356475], [-0.257313, -0.974618, -0.125621], [-0.865252, 0.871768, -0.151417], [0.105374, -0.399602, 0.551315], [1.302747, 0.091466, -0.079453], [0.386835, 0.505704, -0.490946], [-0.657385, -0.556724, 0.272558], [-0.062182, 0.298405, -0.165252], [-0.581142, -0.754445, -0.641314], [-0.649865, -0.127146, 0.486353], [-1.420418, 0.141561, 0.150772], [-0.901021, -0.767984, -1.112033], [-0.732734, -0.641157, -0.10545], [-0.55559, -0.360764, -0.824531], [-0.264774, -0.088088, -0.6001], [0.026173, 0.599722, -0.054246], [0.304506, -0.141356, 0.10774], [-0.03093, -0.013076, 0.042025], [-0.083157, 0.260858, 0.52856], [-0.111024, -0.074794, 0.055807], [0.179051, -0.394372, 0.44673], [0.713049, 0.868296, 0.404223], [-0.50412, 0.6592, -0.00563], [0.826341, -0.19253, 0.414465], [-0.049578, 0.179648, 0.307449], [-0.11049, 0.175112, -0.944072], [-0.27442, 0.502834, 0.243391], [-0.159318, 0.995695, -1.045144], [0.149142, -0.805657, 0.465272], [0.465529, -0.018082, 0.443917], [0.386208, 0.126637, 0.488666]] | null | [] | null | null | null | -357.455972 | null | 2.369509 | 0.875282 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 9484563731134078703619473443948960401712325682167605380243880033993544684006688668731875028018684481490161670863914821386403916277334797859939777851599271 | PO_9484563731134078703619473 | null | null | []
| [
"lips_20k_train_7366",
"lips_20874"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:33 | 11620739159540415907845475073404211798317451684022193504330576730312602892012571147854669770665452046698387216831095009349602753839912988187740638461601414 | CO_1162073915954041590784547 | 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
]
]
| [
[
3.05377925,
2.79481344,
3.3165815100000002
],
[
2.3954241300000003,
4.15053408,
3.89309225
],
[
4.46963251,
3.07121751,
2.8399835600000003
],
[
3.01521216,
1.91260734,
4.03342801
],
[
2.49182545,
2.41319196,
2.4281458000000002
],
[
1.47563408,
3.95277575,
4.45181306
],
[
3.16923291,
4.70481648,
4.4444228500000005
],
[
2.1240709,
4.8993179,
3.04884117
],
[
4.85198097,
3.61410576,
3.61239119
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3732388961843994709811288646764132813970843785714710845898745875529281382599670331720512767404451889543249408008313428877484976728925103299249523201480962 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[0.327062588907362, 0.7968321257846744, -0.260337080805203], [0.5470989668077736, -0.2937788342739019, -2.2187036438033485], [-1.3191702751282277, 0.4981143279206193, 2.097654536172645], [0.306523740318952, 1.0709321051303267, -0.19571255721466818], [0.4242028727929813, 0.48173344867982165, 0.25822109640415736], [0.1194321195510769, 0.02095364553054311, 0.3232566169648386], [-0.24726217719288204, -0.21288143064640347, 0.5520779301030505], [0.3418534798694912, -1.332290178408813, 0.8925524201384011], [-0.4983733260112955, -1.026922429567937, -1.4507893048378788]] | null | [] | null | null | null | -4,214.957925 | null | 2.527545 | 1.336269 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:25 | 10193895227818952077358500443595501590576732507017776226638868323398202891341918708208621720607108345319000874407839372026967186147987175841760052019661823 | PO_1019389522781895207735850 | null | null | null | [
"ethanol_10k_val_32"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 10395266429008311077695568635350256057624920361886824997976837294038257851356478147453851854417426704044171622225270579892313830273020775323367757543321412 | CO_1039526642900831107769556 | 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
]
]
| [
[
9.040327769470215,
3.2188,
3.24661
],
[
9.782747769470214,
2.85898,
3.78161
],
[
8.180117769470215,
3.12681,
3.80878
],
[
4.44419,
8.728317769470214,
9.919097769470214
],
[
3.69716,
9.043277769470215,
9.230167769470215
],
[
4.84842,
7.856717769470215,
9.555067769470215
],
[
3.57396,
2.90966,
10.784337769470214
],
[
2.66022,
3.2624,
10.945567769470214
],
[
4.21948,
3.54707,
11.261867769470214
],
[
8.137337769470214,
7.281647769470215,
2.37715
],
[
8.996037769470215,
6.740287769470215,
2.1727
],
[
8.157187769470216,
8.183337769470214,
1.84757
],
[
10.309847769470215,
12.400755869470215,
3.62162
],
[
9.462737769470214,
12.160883769470216,
3.12334
],
[
10.293997769470215,
0.911944,
3.99963
],
[
5.92761,
9.391347769470215,
4.85416
],
[
6.237727769470215,
10.189827769470215,
5.38782
],
[
6.07619,
9.587657769470216,
3.83427
],
[
2.85155,
9.782077769470215,
8.001207769470215
],
[
2.81855,
10.251977769470216,
7.120747769470215
],
[
1.98206,
9.388737769470215,
8.310117769470214
],
[
6.693657769470215,
4.17446,
8.319237769470215
],
[
6.501667769470215,
3.19485,
8.556357769470214
],
[
7.709297769470215,
4.27077,
8.278657769470215
],
[
5.05749,
1.88222,
1.10944
],
[
5.11492,
1.09075,
0.443548
],
[
5.17826,
2.74943,
0.62612
],
[
5.00538,
11.989825769470215,
11.922113769470215
],
[
5.59661,
11.161577769470215,
11.927116769470215
],
[
4.41755,
11.965207769470215,
11.073987769470214
],
[
7.804927769470215,
8.552227769470214,
7.416717769470215
],
[
8.613297769470215,
8.077007769470214,
7.760827769470215
],
[
7.169657769470215,
7.902567769470215,
6.984657769470215
],
[
5.87174,
1.72386,
9.492577769470214
],
[
6.318417769470215,
1.16275,
10.222647769470214
],
[
5.03544,
2.13812,
9.922737769470215
],
[
9.423617769470216,
11.336547769470215,
12.093560769470216
],
[
9.146057769470215,
10.817157769470215,
11.243277769470215
],
[
9.564627769470215,
10.627447769470216,
0.401641
],
[
10.427937769470216,
11.564582769470215,
8.007377769470214
],
[
11.115537769470215,
12.341446769470215,
8.164967769470215
],
[
9.491047769470214,
11.906443769470215,
7.694537769470215
],
[
6.406107769470215,
10.101277769470215,
2.13678
],
[
6.384007769470215,
9.961937769470214,
1.13085
],
[
6.670467769470215,
11.038927769470215,
2.34429
],
[
5.32914,
11.974504769470215,
7.6286277694702145
],
[
4.46292,
11.546895769470215,
7.323997769470215
],
[
5.26743,
0.00253719,
8.567747769470214
],
[
3.12054,
11.332397769470216,
5.86777
],
[
2.97101,
10.737367769470215,
5.03045
],
[
3.11705,
12.322533769470216,
5.61467
],
[
1.57897,
6.819597769470215,
7.003457769470215
],
[
2.21953,
6.11872,
6.620137769470215
],
[
1.39649,
7.523367769470215,
6.290157769470214
],
[
8.086107769470214,
0.473832,
7.425977769470215
],
[
7.074967769470215,
0.288028,
7.576227769470215
],
[
8.389977769470214,
1.47109,
7.6490377694702145
],
[
4.86148,
7.512427769470214,
2.72724
],
[
5.60562,
8.221337769470214,
2.81401
],
[
4.48598,
7.4998977694702145,
1.76661
],
[
7.594947769470215,
0.170498,
2.64582
],
[
7.136217769470215,
0.785361,
3.26308
],
[
7.576007769470215,
0.526832,
1.72854
],
[
8.029927769470214,
3.63748,
0.660246
],
[
8.461057769470216,
3.57404,
1.56501
],
[
7.7311277694702145,
2.67177,
0.391487
],
[
10.899417769470215,
1.21798,
12.208848769470215
],
[
11.769706769470215,
1.17579,
0.300615
],
[
10.353617769470215,
0.370374,
12.184115769470214
],
[
9.271187769470215,
9.049187769470215,
4.55134
],
[
8.906967769470215,
9.371327769470215,
5.4866
],
[
8.659567769470215,
8.428547769470214,
3.98978
],
[
4.13308,
6.677507769470215,
12.201897769470214
],
[
3.21755,
6.576367769470215,
0.187236
],
[
4.20901,
7.454857769470215,
11.548649769470215
],
[
6.464177769470215,
9.591757769470215,
11.819846769470216
],
[
7.207647769470215,
8.894827769470215,
11.750034769470215
],
[
5.67027,
9.454277769470215,
11.115907769470216
],
[
7.363527769470215,
3.78696,
5.57938
],
[
7.331997769470215,
3.88665,
6.562617769470215
],
[
7.173007769470215,
4.70419,
5.20653
],
[
10.703567769470215,
7.6674077694702145,
8.030767769470215
],
[
11.107757769470215,
8.373927769470214,
7.403577769470215
],
[
11.273997769470215,
7.630627769470215,
8.916477769470214
],
[
0.746511,
10.167057769470215,
0.271528
],
[
1.57933,
10.557037769470215,
0.696154
],
[
12.400280769470214,
10.531057769470214,
0.791043
],
[
3.07111,
11.473552769470215,
1.53138
],
[
3.88991,
11.538376769470215,
0.903486
],
[
3.10096,
12.294863769470215,
2.13869
],
[
12.388583469470214,
7.373717769470215,
10.377807769470214
],
[
0.899017,
7.048917769470215,
10.113417769470214
],
[
12.330988769470215,
8.363157769470215,
10.206757769470215
],
[
2.95567,
1.70693,
2.62618
],
[
3.83818,
1.77823,
2.11687
],
[
2.32159,
2.44288,
2.30751
],
[
9.507737769470214,
5.31053,
8.213817769470214
],
[
10.189827769470215,
6.10462,
8.097327769470215
],
[
9.195127769470215,
5.29445,
9.156777769470215
],
[
1.51291,
6.973627769470215,
1.06081
],
[
1.1257,
7.546177769470215,
0.313845
],
[
1.07178,
7.150237769470215,
1.95456
],
[
12.249913769470215,
1.06579,
8.367737769470214
],
[
0.771856,
1.25098,
8.058037769470214
],
[
12.110247769470215,
1.49826,
9.272887769470215
],
[
10.500297769470215,
5.91493,
1.97299
],
[
10.171077769470216,
5.00278,
2.20811
],
[
11.341617769470215,
6.214927769470215,
2.49667
],
[
1.29491,
4.31686,
11.327497769470215
],
[
1.60245,
5.11117,
10.811667769470215
],
[
0.304447,
4.13811,
11.142077769470214
],
[
10.056987769470215,
9.521467769470215,
1.79026
],
[
10.157297769470215,
9.876177769470214,
2.7395
],
[
10.542457769470214,
8.652157769470215,
1.58068
],
[
5.0013,
6.311697769470215,
9.046827769470216
],
[
5.63038,
5.56399,
9.052387769470215
],
[
4.79241,
6.546107769470215,
8.071057769470215
],
[
3.48638,
6.04518,
4.55448
],
[
4.04519,
6.522087769470215,
5.2748
],
[
3.72156,
6.432577769470215,
3.64644
],
[
11.676077769470215,
10.954187769470215,
5.53537
],
[
11.196957769470215,
11.156657769470215,
6.392947769470215
],
[
11.347497769470214,
11.517812769470215,
4.77469
],
[
1.53,
3.72272,
1.48992
],
[
1.45535,
3.87928,
0.477929
],
[
1.31836,
4.5857,
1.96453
],
[
0.108403,
9.920847769470214,
10.134807769470214
],
[
0.343649,
10.879437769470215,
9.787517769470215
],
[
0.195253,
9.924727769470215,
11.176467769470214
],
[
8.568757769470215,
7.6659077694702145,
11.246507769470215
],
[
9.062927769470214,
8.337617769470214,
10.715857769470215
],
[
8.952897769470216,
6.705237769470215,
11.120837769470215
],
[
2.6717,
1.39027,
8.180277769470216
],
[
3.19011,
1.41502,
7.3021677694702145
],
[
3.08343,
1.9858,
8.860747769470215
],
[
8.132657769470214,
1.18389,
11.526550769470214
],
[
8.616927769470214,
0.324902,
11.839414769470215
],
[
8.672687769470215,
1.53857,
10.731237769470216
],
[
4.03906,
1.51416,
5.11595
],
[
3.65224,
1.72636,
4.21496
],
[
5.05992,
1.38774,
5.11458
],
[
0.293119,
4.44657,
5.93286
],
[
0.260356,
5.28757,
6.520437769470215
],
[
1.21307,
3.99143,
5.92739
],
[
9.589507769470215,
5.21316,
11.291747769470215
],
[
10.419267769470215,
5.52847,
11.786211769470215
],
[
8.906957769470214,
5.01805,
11.998737769470214
],
[
8.932097769470214,
10.154187769470216,
9.526237769470214
],
[
8.185847769470215,
9.727727769470215,
8.954187769470215
],
[
9.625437769470215,
10.715257769470215,
9.046687769470214
],
[
4.30941,
7.856967769470215,
6.426877769470215
],
[
3.73406,
8.494137769470214,
6.993457769470215
],
[
4.98355,
8.400427769470216,
5.87795
],
[
5.45885,
4.268,
12.150872769470215
],
[
6.403947769470215,
4.16437,
0.11962
],
[
5.21955,
5.26979,
12.190105769470215
],
[
2.89661,
9.816317769470215,
3.81242
],
[
3.76365,
9.260477769470215,
3.73729
],
[
2.69181,
10.199087769470214,
2.89497
],
[
9.841027769470214,
2.60499,
7.717797769470215
],
[
10.760437769470215,
2.50173,
8.087717769470215
],
[
9.618467769470215,
3.58847,
7.650037769470215
],
[
0.13064,
12.340466769470215,
1.9329
],
[
11.809875769470215,
12.380561469470214,
2.62936
],
[
0.984394,
0.333167,
2.26394
],
[
0.979653,
8.862287769470214,
5.24047
],
[
1.80118,
9.022687769470215,
4.60595
],
[
0.338721,
9.650127769470215,
5.36338
],
[
10.699457769470214,
2.18411,
5.04396
],
[
10.189447769470215,
2.10277,
5.96006
],
[
11.479588769470215,
2.84376,
5.0434
],
[
6.573877769470215,
1.24522,
4.99924
],
[
6.784107769470215,
0.474931,
5.61647
],
[
6.8394477694702145,
2.17626,
5.34961
],
[
2.25625,
6.282727769470215,
9.670747769470214
],
[
1.92407,
6.4686477694702145,
8.749067769470216
],
[
3.255,
6.3714477694702145,
9.677187769470216
],
[
0.356679,
6.622547769470215,
3.65548
],
[
0.0438216,
5.68815,
4.05388
],
[
0.255536,
7.3472377694702145,
4.36471
],
[
11.207027769470216,
3.3469,
10.498937769470215
],
[
10.966917769470214,
2.56229,
11.043217769470214
],
[
10.453637769470214,
4.0337,
10.631867769470215
],
[
2.8348,
3.81189,
5.78386
],
[
3.13921,
4.68662,
5.32211
],
[
3.46341,
3.00564,
5.59635
],
[
6.716537769470214,
6.18697,
4.40105
],
[
7.372517769470215,
6.486697769470215,
3.68664
],
[
5.76361,
6.373947769470215,
4.1282
],
[
3.27219,
11.980344769470214,
9.833347769470215
],
[
3.30405,
11.004907769470215,
9.454057769470214
],
[
2.72117,
0.155902,
9.242307769470216
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2063215035836908953809574345117749392465079502706924123291844792542185208197274608007606375316901438789804184042459175218558046223048006301251649028863447 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[-3.927825565078324, 1.1489463377235205, -1.316596503461327], [2.7346694697257474, -1.2017161798606448, 1.8000548122939117], [1.0039973079531597, 0.4602628214801747, -0.7629229523011622], [-2.744569506672009, 0.8393132505251399, -2.644055728144899], [2.9384116229816155, -0.717884939281508, 2.6554951926496018], [0.10995025263957621, 0.18296768676508596, 0.5008256535412038], [2.531200510656308, -0.38650169206938956, -0.5229934103827667], [-2.5393486356769057, 0.6449767828305693, 0.3064631673526876], [0.26862620617401517, -0.42563957794533686, -0.11210805307078937], [1.39968656387627, 1.8443512982361197, -1.5963863781042231], [-1.0634148752933585, 0.5582614789258872, 0.2777942561572766], [-0.14720006313821196, -2.2890420510899143, 1.3963345145729587], [1.0031907346408493, 0.08374919559489552, -0.02105316792509449], [-0.7931130781092534, 0.15801811927918363, -0.14127521842525667], [-0.025080006868882402, -0.44843741598194664, 0.08123927821228663], [0.17109371341149288, 0.5164714412337623, -3.1866280552216515], [0.13945045471654585, 0.27953445976066454, 0.5943751485222363], [-0.22752218943891986, -0.5158773522886735, 2.570961105820684], [1.7549821079489967, -1.3219606496297567, 2.572019191241134], [-0.5714658646032267, 1.3758102592656194, -2.1640361969287767], [-1.501739769961822, -0.21366690777137723, -0.16792509449049717], [1.3523329048954664, -1.263375674095814, 0.0076303136269260195], [-0.7291119194189897, 0.5873371459099794, 0.190425020771431], [-0.5128808890692838, 0.7225205676194639, 0.09614180426113549], [0.3992993219580478, -2.826115803112853, -0.28056522576247195], [-0.20164723085168937, 0.9441287533845724, 0.8645685353149019], [0.040261537901140135, 1.7002565423503024, -0.8543042394534035], [-0.3849102275230567, -0.24735348552417727, -0.6731461389422267], [0.4023712388098794, -0.04581639963019048, 0.15239985915321944], [0.02363988322899917, 0.46639884963565437, 0.7753511195757944], [-0.8071847469181094, 1.067027109536125, -0.1514835745247722], [1.5545226213459193, -0.6999928882783215, 0.510478514794983], [-0.5346063315137733, -0.3657337302020943, -0.43517665690105856], [-0.5431490703592113, -0.2290286602383641, 1.3428535002679904], [0.22782053483616155, 0.3052940696914033, -0.5833563163363186], [0.3310718925679039, 0.012286236390159458, -0.5662838478924153], [-0.2097532926404088, -2.6853470780364015, 0.4132990062669879], [0.33590526145984567, 0.94571154509959, 0.5878878706984925], [-0.08315250480041213, 1.6487876249104532, -0.987449545803824], [0.00766179600460007, 2.299297674120098, -0.6854225316688436], [-1.5685509259981993, -1.5388204602498121, -0.5015801898656231], [1.867104471191456, -0.17433344954927296, 0.5835254365469642], [-0.9003569737369321, -2.1051736907927485, 0.17438635382029546], [0.07929699763925531, -0.23176233666890428, -0.518158306924562], [0.8664982402825261, 2.0767875138982124, 0.5595710764544771], [0.9389424002581035, 1.6634273641704522, 2.7122155094507843], [-0.4616374652436285, -0.026578108386107514, -0.06982930133405492], [-0.19334169394272116, -1.3940795784310156, -2.9031175359445496], [-0.20063901421130137, -0.009278498490060067, -0.5151575072895147], [0.19177841609816257, 0.6670968390998988, 0.835913500649595], [0.17163966814278256, -0.27507705810623523, -0.006555099364628378], [0.5616091918135411, -0.8993552617200306, -0.053073824874720954], [-0.4247055140126935, 0.4433074362590262, 0.26666007531486713], [-0.23096313526321174, 0.5042167305854335, -0.08639267457975795], [-0.5294633425438802, 3.2677320372654215, 0.9537122319878302], [1.6813801249928448, 0.4148666205272041, -0.030490465956535238], [-1.1177805183924734, -4.121463869852024, -0.8858516633623179], [0.14169411617777916, 1.3137301327116648, -1.3598999502179483], [-0.8165080405819123, -1.097447065374068, -0.24179376700959043], [0.5660149901216451, -0.2395076086749128, 1.156196824702999], [1.3994914251716788, -2.9876212678638643, 0.17061584040602726], [-1.4565499823941523, 1.8270576725936796, 2.3445741900009196], [0.020582623462090187, 0.9906324748964898, -2.665594704716112], [-1.585142052304111, -2.555727277615596, -1.603602173758441], [0.7135355143769524, 0.18542556715980388, 1.4750361223424275], [0.8935921653111031, 2.4054834843273265, 0.0425974782875668], [1.0574869950894428, 1.8726117190765863, -0.41455266403359503], [-0.6010488922192561, -0.6885967879301941, 0.029586843661808148], [-0.06258445169493142, -1.324961449264804, 0.41687785010919093], [-1.5476060383720749, 0.2616129211310066, 1.7975049998872532], [0.7621987708863459, -1.4978933692735463, -3.2567262143264766], [0.7284874755642977, 1.1097581494259452, 1.4603183276005918], [0.7774499447540645, 0.11455769427575788, 0.1602821618940076], [-0.5376591681367116, 0.17152562041098812, -0.02851969513263361], [-0.3204615507369305, -0.04964545465583603, 0.06614378166667534], [-3.613851725806703, -0.03493321052604191, -2.3508359742104687], [-0.18969823750722012, -0.1909644708792343, -0.447331629989263], [3.586892229663511, -0.014688046930424813, 2.654653928012031], [0.2385835184982819, -1.0354666763802376, -1.5246750723747773], [-0.23633898975391707, -0.07626194032051316, 2.512159309503862], [-0.2777942561572766, 1.1201568741728287, -1.1666736049317188], [2.629233859427281, 0.8946372414845806, 2.1895776851519395], [-0.668072532622855, -0.7623722275126493, 0.4764072969733553], [-1.8343732058080218, -0.0970437787179127, -2.5399253789593645], [-0.2373480736774366, -0.5099321264221275, 0.004648594220772125], [0.7283573830945702, 0.24926237569664517, -0.05660279993686179], [-0.4275779557442764, 0.2534782389989471, 0.10234071044365002], [1.6493513589459388, 0.4499985256186764, -0.3966697195032896], [-1.3070737346772752, -0.29191059004740566, 0.4059756675044622], [-0.4581683327175623, -0.16994716511162802, -0.13780435133292745], [1.5432219221422587, -2.360571227361742, -0.5536475326662191], [-1.707255517221641, 0.08286413315918288, 0.7242898252077576], [-0.14877938572070362, 1.8875723530952466, 0.050882634042944394], [-0.5202701413498048, -0.3884847349496022, 0.5700131653579364], [0.358617672108001, 0.12241701401356084, -0.39644596045535835], [-0.08470537524739251, 0.17975917282004047, -0.16686093808812638], [2.1018216414894373, 1.644681039282722, -1.8642164183635062], [-1.9780429929593955, -1.8808378995790207, -0.07276895750833026], [-0.5557203393505438, -0.04290493015768942, 2.054225143231809], [0.48144621196746645, 0.026153529929073587, -0.8743211341288053], [-0.0799145032288951, -0.04638837285542563, 0.24582663357114237], [-0.22046337203150665, -0.024620346809178628, 0.6272365063753983], [1.1610319281612036, 0.3732855980697746, -0.07145892633817451], [-0.8166164509733519, -0.33723870927455235, 0.075114091095951], [-0.16085933881803186, 0.13850598338632433, 0.30918817095191264], [1.4911025423537716, 2.3578956589010134, 0.01572089441174787], [-0.3161429143835438, -1.6817227018297938, 0.6786100226707811], [-1.1936374374905683, -0.6762466761373984, -0.6485673349950478], [-1.3328277072676593, -1.8911629052597252, 1.1617387639133896], [0.8815282569517079, 1.8671651810106624, -1.2802313217568382], [0.310073667029191, -0.19931337194477833, -0.14567581303457164], [-0.27935970220966394, 0.38346533382595016, -1.1134094114096298], [0.16740862738567908, -0.5705855722247373, 0.2850846381608047], [0.03678867605760841, 0.21837235240142025, 0.6259269088468083], [-2.626280760364467, 3.117236731869012, -1.3596484381098084], [2.5721406108795466, -3.1959036483132213, 0.24640858055238998], [0.08173189503098802, -0.03329647380024388, 0.6148430304260268], [0.7050838402603237, 0.12896456801494502, 1.1279754316034505], [-0.7323555583308616, -0.10732368567577835, -0.38319517513048273], [0.001678812966923556, 0.15240376192731125, -0.47214026396629394], [1.738018049896533, -1.4817792486899688, 0.08146000176925758], [-0.7783649284578145, 0.3911416568230031, 1.2430292118304358], [-0.8973475012705698, 0.9398487111305383, -1.1329015997904643], [-0.16131769795303835, -0.2697272221094754, -0.5148756402717719], [0.18901221655019054, -0.20728760669750726, 0.2653990456416421], [0.04591917268127518, 0.5496320117672975, 0.43388006861944134], [1.0131948455628927, 3.344621023290021, 0.875188417260322], [-0.8478429801236051, -2.743719569203123, 0.7054611084225334], [0.04085402237243566, -0.06207015279794211, -1.8033504881936746], [-0.8009229627085599, -3.0868558037719875, 1.2200678909235352], [1.2940297963792664, 1.7796606494563003, -1.505213238903546], [-0.7040300912555311, 1.8806427608744296, 0.2599269227233384], [-1.1776707550393486, -0.8381857824541684, -2.263305424162161], [-0.16035761552644953, 0.08320714363769768, 0.20057093248547736], [0.900608485845072, 1.4642601294333344, 1.602574443247594], [1.1863175678605686, -0.7840239508909599, -0.7650781508829809], [-0.9694620936561709, 0.7216793029818928, -0.011864650059929264], [-0.8249163505419652, 0.07646054815763044, 0.7853378848352075], [-0.048482861618038095, -0.3493438135826946, 2.4415494533514424], [-0.45715361145368794, 0.14251976971898292, -1.8884092813171602], [-0.25701762145866613, 0.025423060711553775, -0.5289212905866824], [-0.8348250603195417, 0.5074777151599357, 0.10751145247375168], [0.3377920359124599, -0.8523701980701215, -0.4393049246070773], [0.0537104106932541, 0.3746472325862556, 0.0937160133422837], [0.9279018859938978, 0.7920593291044608, -0.4986487728810972], [0.4209861703031848, 0.16916314116073705, -0.2970410034118918], [-1.5855019748036905, -0.8929417029624657, 0.9060506874953382], [-2.115542060630029, -1.75409747915485, 1.9991093002239324], [1.3135393304227312, 0.8692041636528578, -0.05034014844418079], [0.4856655444022945, 0.3514612853482922, -1.3579875909129542], [-0.07527627304154459, 0.7161417001871597, 0.7482962222881357], [0.4538882904635282, -0.6434807194287032, -0.5317876613363445], [-0.03752946594439328, -0.13022516404660434, -0.08450980290123553], [1.7817334561406246, 1.0058099296980294, 0.9960052938962347], [-1.1750255414882231, -0.13842532605509328, -0.7054177442659575], [-0.4960686055648355, -0.8297384447531972, -0.22953125081307796], [1.9463351216711504, -1.4040273159495102, -0.8447424429284335], [-1.1722328898047398, 0.5975840961088474, 0.4040268823079444], [-0.25730859494929, 0.5288865992614217, -0.3970222700962511], [-1.9082527193662588, -0.31186243848794387, -0.7483005587037933], [1.8136885031213519, -0.4848069341020931, 0.6803098976085534], [0.012651536045154227, 1.0130647530931651, -0.008211089775946076], [-1.2396988446054122, 0.1377748637064559, 0.8474657119613954], [0.9068746064702791, -0.033847718958635795, -0.8384676494719113], [0.052947635179085295, 0.08114647891721435, 0.06909341159696311], [1.3097016025657704, -1.2769313094414176, -0.45677634329147826], [-2.1473279874001108, 0.5824196505542806, 1.3413747825287547], [0.21520199891416153, 0.5222909110462384, -0.43037234199402263], [-1.286081146478917, -0.13429575742437724, 1.831623918281114], [1.829880679186766, 0.564384497834394, -2.1951066151153573], [-0.2358793296942133, -0.12819615516042135, 0.7052356148083392], [0.009613183050512304, 0.9376197934825407, -0.8575652240279057], [0.5268614931493305, -0.1894597346460531, 0.7789633538185609], [0.14935569536159635, -0.6258098256240535, -7.38608669709096E-4], [-0.7058860771569765, -0.08395300713080191, 1.5945000372931748], [-0.8747114115379878, 0.2203632008298165, -2.1797383580248844], [1.6950008065733124, -0.18744416864840863, 0.2643149417272464], [-2.075946249260641, -4.040724146723491, 1.422934088216571], [1.6086324159212368, 3.6460582848955703, -1.4018070711328279], [0.3357053526980311, 0.33150293228426764, -0.1331873695822991], [0.05143292518989164, 2.512376130286741, -1.6688262016641429], [-0.2676960450154637, -2.9505275683289014, 1.9752850326011728], [0.6643171966633883, 0.007767257633392482, -0.26062898841830107], [1.1356335416547416, -0.4495909025468637, -0.09070220446026368], [-0.12111955844881207, -1.0115253255347234, -0.011975185295041048], [-1.0244738626882655, 1.3244584250485245, 0.12287320494073854], [0.4362260694901936, -0.756088761224812, 1.23631210397684], [0.1816771694653893, 0.34703987594382085, -0.6442135736748348], [-0.5381665287686487, 0.2696912298595175, -0.5150577697293903], [0.6331600501636564, -3.7367977825304894, 3.2356078700740486E-4], [-0.24309902812252282, 2.6643501534223857, 0.7818383973995382], [0.03565114750231131, 0.3874444288333481, -0.37367023813860223]] | null | [] | null | null | null | -26.361014 | null | 4.760435 | 1.746803 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:30 | 3407381530754827149983885230150351827763241072086800505389389703586812800756539910214358003021456294267425338850694895984008900851261106740264513531536778 | PO_3407381530754827149983885 | null | null | null | [
"water_90k_train_44165"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:35 | 8601690119912625148292680120277321012274892198597975128890114037634905709896102336445856611827716490658134358538268616213277220863649936353652800564882317 | CO_8601690119912625148292680 | 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
]
]
| [
[
1.85051,
3.0252,
3.26305
],
[
2.57779,
3.44118,
3.87605
],
[
2.35495,
2.57982,
2.48223
],
[
8.747977769470214,
3.93596,
0.356338
],
[
9.522377769470214,
3.52043,
12.234113769470214
],
[
9.091567769470215,
4.65789,
0.93306
],
[
3.96743,
11.334597769470214,
3.15668
],
[
4.85586,
11.689431769470215,
2.87785
],
[
3.34863,
11.387187769470215,
2.36946
],
[
7.808167769470215,
5.6959,
5.35014
],
[
7.686987769470215,
5.06288,
4.55237
],
[
7.638767769470215,
6.652547769470215,
5.01435
],
[
9.226537769470214,
4.4437,
9.664007769470215
],
[
10.166227769470215,
4.63143,
9.319877769470214
],
[
8.892467769470215,
5.24524,
10.222647769470214
],
[
5.32161,
3.35862,
7.191137769470215
],
[
6.337497769470215,
3.21199,
7.3499577694702145
],
[
4.74084,
2.73132,
7.776507769470215
],
[
5.13345,
9.401227769470214,
4.72619
],
[
4.87894,
10.136637769470216,
4.09895
],
[
4.33608,
8.908817769470215,
5.15267
],
[
7.285727769470215,
8.081607769470214,
3.35351
],
[
7.954807769470215,
8.706937769470215,
3.75519
],
[
6.4449977694702145,
8.139517769470215,
3.91611
],
[
3.78144,
1.58735,
8.631667769470216
],
[
4.68439,
1.13133,
8.727087769470215
],
[
3.37168,
1.85696,
9.534337769470214
],
[
7.726917769470215,
0.161152,
4.73732
],
[
8.458507769470215,
0.376782,
5.40837
],
[
6.805637769470215,
0.380615,
5.1204
],
[
8.722297769470215,
1.32407,
10.307747769470215
],
[
9.038057769470214,
2.32729,
10.154117769470215
],
[
9.288347769470215,
0.686894,
9.740987769470214
],
[
3.77147,
10.119947769470215,
10.049307769470214
],
[
3.59036,
9.393907769470214,
9.360147769470215
],
[
4.78243,
10.261277769470215,
10.176047769470214
],
[
5.95231,
6.15208,
10.865877769470215
],
[
6.0691,
6.958727769470215,
11.488920769470214
],
[
6.272477769470215,
5.32999,
11.391377769470214
],
[
9.306657769470215,
6.469197769470215,
7.386057769470215
],
[
10.342537769470216,
6.292797769470215,
7.410457769470215
],
[
8.759387769470216,
6.10554,
6.586747769470215
],
[
7.119717769470215,
8.041557769470215,
7.831017769470215
],
[
6.311327769470215,
7.521237769470215,
7.921517769470215
],
[
7.991317769470215,
7.437667769470215,
7.777177769470215
],
[
1.39372,
8.396697769470215,
2.40031
],
[
1.19154,
9.126777769470214,
3.06295
],
[
2.31578,
8.006807769470214,
2.51922
],
[
11.971471769470215,
9.002647769470215,
7.389007769470215
],
[
11.910413769470214,
8.005247769470214,
7.181067769470215
],
[
0.147058,
9.135467769470214,
8.157517769470214
],
[
0.519642,
0.72985,
2.91125
],
[
0.990274,
1.66216,
2.91417
],
[
0.262363,
0.505657,
3.86219
],
[
2.95434,
11.712652769470214,
0.355428
],
[
3.62689,
11.061217769470215,
12.369028769470216
],
[
1.96434,
11.549588769470216,
0.103587
],
[
5.51451,
10.421037769470214,
0.271865
],
[
6.07627,
10.156307769470214,
11.885383769470215
],
[
5.7424,
11.274637769470214,
0.807094
],
[
2.10385,
5.27799,
6.15568
],
[
1.16753,
5.19287,
5.75309
],
[
2.10353,
5.55058,
7.1058477694702145
],
[
9.785917769470215,
10.221837769470214,
11.248457769470214
],
[
10.637557769470215,
9.652687769470216,
11.218237769470214
],
[
9.357337769470215,
10.064847769470216,
12.138834769470215
],
[
12.146326769470214,
0.132882,
5.32167
],
[
11.297807769470214,
12.041764769470214,
5.56066
],
[
12.367661969470214,
0.695413,
6.17462
],
[
9.333257769470215,
9.725477769470215,
3.69948
],
[
9.443267769470214,
10.064287769470216,
4.6359
],
[
10.142337769470215,
9.133717769470215,
3.39054
],
[
11.716353769470215,
6.10328,
5.63703
],
[
11.362007769470214,
6.896787769470214,
5.05121
],
[
11.371247769470214,
5.16579,
5.37498
],
[
6.262947769470215,
0.442092,
8.506517769470214
],
[
6.956827769470215,
1.06584,
8.934417769470215
],
[
6.728877769470214,
12.235017769470215,
7.857097769470215
],
[
1.71081,
5.22827,
1.06694
],
[
1.35686,
4.58968,
1.72622
],
[
2.3557,
5.8625,
1.51955
],
[
11.854175769470215,
3.3917,
11.210477769470215
],
[
0.42725,
3.44989,
11.076507769470215
],
[
11.716005769470215,
2.68265,
11.895106769470214
],
[
1.3456,
10.331317769470214,
4.29294
],
[
2.24954,
10.778957769470214,
4.16401
],
[
0.678183,
11.036337769470215,
4.6213
],
[
10.125687769470215,
10.682037769470215,
6.4708977694702146
],
[
10.874577769470214,
9.999807769470214,
6.7204777694702145
],
[
9.179927769470215,
10.391917769470215,
6.681057769470215
],
[
5.17283,
5.91403,
8.314047769470214
],
[
5.15835,
5.03763,
7.8250177694702145
],
[
5.61757,
5.91532,
9.293017769470215
],
[
5.14868,
1.17336,
5.27647
],
[
5.21695,
1.78699,
6.03704
],
[
4.40432,
0.521561,
5.29574
],
[
7.957137769470215,
3.91266,
3.14512
],
[
8.428587769470216,
3.01624,
3.25934
],
[
7.765867769470215,
4.03002,
2.13153
],
[
5.77886,
2.55119,
1.66541
],
[
5.98468,
3.06166,
0.782542
],
[
5.9737,
3.13589,
2.49719
],
[
2.74715,
2.51375,
11.092777769470215
],
[
2.81434,
2.04613,
12.023486769470216
],
[
2.98099,
3.47393,
11.069447769470216
],
[
12.032094769470215,
2.53341,
6.956087769470215
],
[
11.992217769470216,
3.18149,
7.703447769470215
],
[
12.060490769470215,
2.97436,
6.0471
],
[
7.068317769470215,
10.645127769470214,
7.068607769470215
],
[
6.224337769470215,
10.644057769470216,
6.541077769470215
],
[
7.225047769470215,
9.714197769470214,
7.518347769470215
],
[
8.945807769470214,
0.883398,
0.666828
],
[
8.800197769470214,
12.340940769470215,
0.775525
],
[
8.850627769470215,
1.15759,
12.144226769470215
],
[
6.402907769470215,
12.423761869470216,
2.34879
],
[
6.8988277694702145,
0.100893,
3.24237
],
[
6.08772,
0.885077,
2.01833
],
[
11.477108769470215,
7.990397769470214,
10.097167769470214
],
[
11.956589769470215,
7.129757769470215,
9.837587769470215
],
[
11.986797769470215,
8.490367769470215,
10.813477769470214
],
[
10.214357769470215,
11.947891769470214,
8.929107769470214
],
[
10.188267769470215,
11.607566769470214,
7.977637769470215
],
[
10.207717769470214,
11.150107769470214,
9.576017769470216
],
[
3.2358,
7.888957769470215,
8.130127769470214
],
[
3.91045,
7.142787769470215,
8.380327769470215
],
[
3.24751,
8.065727769470215,
7.150297769470215
],
[
9.409677769470214,
1.4779,
6.553097769470215
],
[
8.783437769470215,
2.15857,
7.032957769470215
],
[
10.319837769470215,
1.86031,
6.457497769470215
],
[
6.4322577694702145,
3.40606,
11.508387769470215
],
[
6.5234977694702145,
2.55466,
10.924197769470215
],
[
7.343237769470215,
3.56576,
11.926033769470214
],
[
3.10887,
5.17376,
11.033137769470216
],
[
4.01147,
5.63845,
11.077737769470215
],
[
2.61104,
5.20679,
11.947456769470215
],
[
8.907057769470214,
7.360897769470215,
11.294057769470214
],
[
8.212227769470214,
7.778517769470215,
10.672607769470215
],
[
9.846067769470215,
7.592747769470215,
10.969627769470215
],
[
9.125697769470214,
6.305667769470215,
1.51911
],
[
9.001737769470214,
6.646207769470215,
0.530867
],
[
8.395427769470214,
6.494327769470215,
2.15727
],
[
7.142707769470215,
10.465297769470215,
10.533447769470214
],
[
8.159437769470216,
10.585357769470214,
10.526207769470215
],
[
6.785857769470215,
11.075107769470215,
9.784257769470216
],
[
9.769047769470214,
1.94062,
3.30841
],
[
9.472427769470215,
1.74821,
2.33083
],
[
9.468587769470215,
1.2468,
3.9728
],
[
2.97675,
8.294027769470215,
5.46212
],
[
2.15917,
8.896867769470216,
5.28556
],
[
2.67545,
7.371567769470214,
5.14042
],
[
8.064807769470214,
3.46178,
7.345877769470214
],
[
8.300767769470216,
3.85794,
8.265197769470216
],
[
8.129327769470216,
4.21549,
6.659597769470214
],
[
11.675397769470214,
4.62413,
8.829147769470215
],
[
11.707407769470215,
4.20643,
9.745497769470216
],
[
0.0693669,
5.18361,
8.617957769470214
],
[
4.03053,
4.50866,
4.32048
],
[
4.84381,
3.96967,
4.54378
],
[
3.49023,
4.77296,
5.09359
],
[
1.50748,
6.225057769470215,
9.214807769470214
],
[
2.0724,
5.75328,
9.926517769470214
],
[
2.13498,
6.937007769470215,
8.792357769470215
],
[
12.415412469470215,
9.297687769470215,
12.148138769470215
],
[
0.075253,
10.312617769470215,
11.915862769470214
],
[
0.6054,
9.145447769470215,
0.443417
],
[
11.054427769470214,
7.902687769470215,
2.87027
],
[
10.541017769470216,
7.216527769470215,
2.31991
],
[
11.977809769470214,
8.007907769470215,
2.40322
],
[
0.413888,
11.673745769470214,
11.712400769470214
],
[
12.415027169470214,
12.345888969470215,
12.356265169470214
],
[
0.63741,
12.160763769470215,
10.825227769470215
],
[
11.865345769470215,
3.33472,
4.42484
],
[
0.352433,
3.21023,
3.97306
],
[
11.136457769470216,
2.71727,
3.99967
],
[
8.577597769470215,
10.716017769470215,
1.33486
],
[
8.993037769470215,
10.503837769470215,
2.22323
],
[
7.582297769470215,
10.732967769470214,
1.38847
],
[
11.580298769470215,
1.08235,
0.594566
],
[
12.040124769470214,
0.868766,
1.51954
],
[
10.591987769470215,
0.876375,
0.695273
],
[
3.31596,
1.8375,
1.09822
],
[
4.30196,
2.10512,
1.21973
],
[
3.27007,
0.842945,
0.797954
],
[
5.88633,
7.5589477694702145,
1.2124
],
[
5.4251,
8.444947769470215,
0.937781
],
[
6.540217769470215,
7.709187769470215,
2.00888
],
[
3.78692,
6.825917769470215,
2.72849
],
[
4.5069,
6.811337769470215,
1.97923
],
[
3.90628,
6.03069,
3.34769
],
[
1.88173,
11.926983769470215,
9.456127769470214
],
[
2.59003,
11.272887769470215,
9.824807769470215
],
[
2.21775,
0.100282,
8.684417769470215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12318932145762528033680608035603084252250465284531141506054623938036578666727378947253382899028039715392992696090431086634416327756539348654151494304221792 | 1 | DLPOLY | NPT-PME-SHAKE | null | [[2.306561170346549, 0.30062418366975246, 0.08555314450844995], [-1.3904803534352217, -0.4073312310390225, -0.8172495676593589], [-0.556474875674963, 0.2542626965914038, 0.2568458993986259], [0.6908777425660827, -3.7593471439499195, -3.530319350994687], [-1.8488308156104025, 1.1041598368120058, 1.4522439216461727], [1.1982297016719483, 2.645868349889768, 1.8728935860943292], [-1.1465005992926438, -0.723361832257035, 1.399205221738278], [2.1069299391340697, 0.8460000034691325, -0.37225656663423023], [-1.0398204377004507, 2.0744935500153507E-4, -1.088548740444708], [-0.3961662616454442, 0.793564065337642, -1.2435148903840851], [0.3557140081836836, -0.17312619143020191, 0.4280514923340844], [0.18911021954405188, -0.9142465130881696, 0.5731700759566566], [-1.6920303618478683, 0.9703033582937418, 1.4108007972066545], [0.44829431426524635, -0.09636166053497493, -0.4327309184701819], [0.4436370038490025, -1.1400393399628455, -0.8159139516368235], [0.8595946665556544, -1.1269216825986579, 0.9575456234291333], [-1.4908857215708926, 0.3401679580512495, -0.35402540792662085], [0.48478091560814757, 0.837431246129749, -0.7236610449374081], [1.847620955641937, -1.4554051686605505, 1.4978456687013129], [-1.0743383063348093, 1.1974621561005563, -1.0798455542199397], [-0.09347664319798513, 0.4227051254698506, -0.6025709741150677], [-1.2608562165987585, -1.8491560467847212, -0.05138479097609247], [1.7846562002938353, 1.4121103947352445, 0.05113024337699237], [-0.7673981332597877, 0.28673767980947523, 0.09410498982676888], [-0.5028637689002676, 0.5827015175720235, 0.16501058952703582], [0.36148794563175507, -0.5238260021890226, 0.17237599152144012], [0.144620329463516, -0.18603439991812848, -0.29763032229975733], [-0.41805822245118496, 0.12246254637796547, -0.34605897872207564], [0.21728824848702455, 0.12820135885921044, 0.5097022963922756], [0.1627274666833185, 0.07588900857396104, -0.11224898657966081], [0.9430012853136008, 4.510045740512356, -0.5831481683847545], [-1.1502646080834258, -3.92916118110086, 0.4853663317219213], [0.21485465201998913, -0.22984911008077874, -0.0020326558117509928], [1.6245904255411414, 0.13717253557161763, 0.10750841698279137], [-0.21766768485706306, -0.18206094225108538, -0.07983601410549285], [-1.3264141485100944, -0.18014207832260504, -0.0643857987590913], [0.4635194696390194, 0.1593780192294016, 1.7812954781592087], [-0.20977193922773638, -0.3836500651329632, -0.695530716566669], [-0.38281053506165513, 0.10071021815639891, -0.9648091196555845], [2.0017458409437427, -0.03699092648387807, 0.42813345059001273], [-3.2860230385091054, 0.06305842192630522, -0.802709565959484], [1.2385713765344406, 0.07945744501858587, 0.4064080081455232], [6.949930010251287, 0.9822978840026158, -0.5082886248879036], [-3.8426410159007687, -2.8881699111728616, 0.4110176179895336], [-2.927544565343713, 1.88067745219969, 0.16533538705978876], [-1.0210524307344326, -0.7684605550958955, -1.517892918286318], [0.05032063457372167, 1.0959466655565442, 1.084901814876681], [0.9823759394844522, -0.3583102202378784, 0.2691509124685827], [-0.8280082149058218, -1.2384933210526043, -1.7368211991750402], [-0.1111111111111111, 0.5935295474690075, -0.061505117837759075], [0.9908059315227931, 0.59496056463601, 1.5230705985814716], [1.3244063880606334, 2.536538638330792, -1.3727053856547902], [-0.9057167834897044, -2.088751684697483, -0.07617174287483543], [-0.6185766843072056, -0.581001642634251, 1.1128933779463777], [-0.14645810241919957, -0.30484958708650106, 0.09273598340367], [-0.9762962847325212, 0.4059483480858194, 0.21414131164431677], [1.2820482799173651, -0.041897580800432946, -0.2344170903344764], [-0.3464280076945359, -0.4141272616575862, 0.2898724746883418], [0.09987285629291967, 1.447348108368762, 1.1967596567640277], [0.4527868408865021, -1.017140983811293, -1.2847845581973], [-0.02298985452192752, -0.6853704946809526, -2.958380817084784], [0.24572039138753157, 0.26302745991851006, 0.5083840260323704], [-0.27255066234412756, 0.5943057658717149, 2.4206782847914963], [1.454425138721937, -0.4584805546449083, -1.4947754864157443], [-0.4187399069925569, 0.5731960944506022, -0.2231892429138632], [-1.0058663031015778, 0.21491926461328711, 1.60172016936305], [-0.7656982583220152, 0.34017749816569615, 3.259939498328745], [0.8024233625260836, 0.2828370739254795, -0.5939805346973962], [-0.17629220850180308, -0.8809601865005646, -2.212339530938591], [1.5912910897065633, -1.3162235717147748, -1.445318665841013], [0.4033968011128977, 0.6244091633666543, 1.2607174512977157], [-1.6741209651820512, 1.0104455580359852, 0.669880817952067], [-0.9722720910022844, 1.0948929165517516, -1.1120391040618338], [0.8023973440321379, -2.560627427308664, 1.1534735556700368], [0.29833065342845694, 1.401755034144937, -0.2285308397208736], [1.3256466029387022, 0.2658907951772119, 0.021628480190385994], [-0.5043424866395033, -0.6867191199504608, -0.3044489022797404], [-0.5136310889780455, 0.3014697847229811, 0.4753969121251385], [1.317884418911629, 1.5424283580769211, -2.0476945012514896], [-1.2155103180674156, -1.9840532650608054, 1.8173094101954335], [0.14567364482674283, 0.5044942611875187, 0.21621975566899618], [1.890924402398558, 1.1557284918119801, -1.0884013023123502], [-0.9291941378598575, 0.18694591448935236, -0.1180784301481493], [-0.7776711019526011, -1.665634599740162, 1.4479465337295083], [-0.2541395423867285, 0.732641761764262, 0.5209422857767301], [0.22015982293547587, -0.13253126989330682, -0.24852691960111914], [0.12380510066555307, -0.5041950485071456, -0.15840492755584], [1.6788259761705284, -0.2743654522968259, -0.5005134316138578], [-1.3932036224681836, 0.7671422847359903, 0.0188695658207187], [-0.45243559121823795, -0.38327192968762197, 0.3320410814673737], [1.4891381460608868, 2.5021465257505033, 4.55115496094624], [0.2661531483244957, -1.726565576144857, -0.32704336242200954], [-1.9392884462275783, -0.5459200399644067, -4.181020202493266], [2.316413506720577, -0.8167118521178187, -3.350306064217112], [-0.337101244898207, 2.096171291887607, 2.8773375448602203], [-1.9567815469902674, -1.241468102193706, 0.4502457013111586], [-1.298929946072335, 0.20905296151170918, -2.340935937264207], [0.5018186927267902, 0.1430518479201683, 0.5815480310071065], [0.597319574753735, 0.0666554787142701, 1.9812432677146914], [0.7243028344547304, 2.119639973426445, -0.16349587953784217], [-0.3320324086360585, -1.0318804606314167, 1.335542303469306], [-0.2540896736066663, -1.0512252108798934, -1.3328970899181805], [-0.9745096814815971, -4.391921777999802, 0.39965707624979835], [0.07457854376223953, 1.6599148674878104, -1.4830454820619832], [0.7703035317503681, 2.900194791791338, 0.39678593544291285], [0.09684300267296661, -2.552240799426899, -0.9426326899827063], [-0.18321399517443665, 1.855235701536652, 1.8998400729905485], [0.008542608752968276, 0.5084013716950008, -0.9609627189673086], [2.0011344063360235, -1.6133244176627413, 2.226762449415711], [-1.4802918581194178, -0.23374104313345925, -1.220401794929169], [-0.5134272774421392, 1.6040444881555143, -1.051706553017885], [0.4931285157489944, 1.7843960153543803, 0.8699066629893862], [-0.3905098410616933, -1.9415520552008367, 0.3523277011966773], [-0.24755989890947816, 0.069466776985081, -1.1795224045251365], [-0.06569149351358945, -0.6579513384780569, 0.6731331296952541], [0.013162192352991172, -0.37980713357721335, -0.5143682796398347], [-0.04451243944195534, 0.7988761745181808, -0.33337452928208033], [-0.7087481114909812, -1.276718825074196, -0.9794401860842687], [0.027447256176356818, 0.32524765269820455, 0.10213473069991483], [0.6600371544093542, 0.5229023456539575, 0.9995915096450557], [-0.3402173931897459, -0.8358484544147312, 1.3849644327187765], [0.11451910017640539, 0.06669450645518835, -0.9130670080293073], [0.14579940088081275, 0.879698289544208, -0.17922102363693446], [0.9979480081108318, -1.3471248696907094, 3.0538730262804137], [-0.5517048184516221, 0.9235221061797393, -0.5994921189981839], [-0.0058153502176013375, 0.5213238903545974, -2.439910288232876], [-2.882935857474159, -0.6437409043681582, 0.42058548549642416], [1.0195910586578274, -0.859286781043966, -0.9619384124902648], [2.3108455490162405, 0.7714049813273942, 0.050776391859333615], [0.1937944157373728, -2.1291323873008934, -1.2370969952108624], [-0.6605922156135247, 1.677264866533799, 0.9987242265135391], [0.6750628346628783, 0.5461802249038616, 0.5480188651426767], [-0.9149186575150952, 0.11176460895070883, 1.89730760624652], [0.24725288068092133, 0.019646044408365468, -0.06805267183914326], [0.7056779292054125, 0.006856350160360651, -1.4696416212643948], [-0.33149252488668945, -0.13334478147066936, -0.4219245706514857], [0.3697423128359638, -0.1554097652611476, 0.4264214336883991], [0.061133920657469996, 0.03060152156152593, -0.04032129370890162], [2.539678203266882, -0.03749698619111798, -4.058928419654023], [-0.20300452895251278, -0.4211409803421605, 2.7592179187633237], [-2.1820323219077453, 1.0248077666938993, 1.2338880476242513], [-0.16941812240140292, 1.3771979122760458, -1.8323264176176424], [-0.13503381536929782, -0.5909320344901156, 0.7334960356488058], [0.05582051055223386, -0.8332596142671543, 1.0197688516997883], [0.0036010246082915738, 0.5687989689738132, -2.3066478986597008], [0.4626782050014484, -0.16599625680600438, 1.7167826224213505], [-0.48832810361605034, -0.9084010247817482, 0.3684548310272275], [-2.8031718278685824, -0.63322509639852, -0.36443887648674006], [1.1887806519540758, 0.17183307228111075, 0.2893018023878039], [0.88150657487342, 0.12778246110668798, 0.3079952230045116], [-0.48302900368248414, 1.4679200642483343, 0.9724282019659575], [0.15415654113610622, -0.41590215658623486, -0.3384420646195315], [-0.17162969438677012, -0.3580738855845402, -0.17539370317755193], [0.7009078719820715, 1.2540090162754352, -2.0906553711711617], [0.34595447110472793, -0.7245890378881308, 1.4870393208826167], [-0.46848900198260923, -0.41338703550483685, 0.6183468542773536], [0.9341506609564746, -0.1726535221235254, -4.201514102891002], [0.9515657062373268, -0.7010206187891687, 0.9247363025638624], [-1.9494530045289524, 0.8872653348666899, 3.4841712155666915], [1.1254386284437645, 0.9240251303960187, -0.8222017543403184], [-0.3405543326863401, -0.31990345404179954, 0.20459816170667444], [-1.305673072419876, -0.6020506042361577, 0.35851056264125875], [-1.3041162991988038, 1.350589665801118, -1.768355613836982], [-0.3608669709095892, -1.3446270942719418, -0.10195086667603331], [1.6824902474011862, -1.2110568191870783, 2.3203986727098953], [2.2372175475661433, -0.29146610744250345, -1.462521226754644], [-0.6584673719413092, -0.046979426309554165, 0.2453014936350091], [-1.3746654455320175, 0.1753659501173434, 1.3385214210260654], [0.2077485676819083, 2.2812278300749504, -0.662938216484277], [-0.0076632270217670715, -0.2624129898198306, -0.509437775037163], [0.024260164124659804, -1.1181968142956014, 0.8904916281159314], [0.0995597670824422, -1.0691823081179435, -1.2720268233326915], [-1.6051936383047736, 0.19544615646134605, 0.6027921313136044], [1.368486053219962, 1.2985396686631525, 0.6309007776060557], [1.1370688952374013, 0.4199449969037992, -2.262520532928139], [0.49004966063211064, -0.6051598142626445, 1.698578349490818], [-1.6868743636310022, 0.008010617280096026, 0.36834425242795915], [1.8540041594898988, -0.3915106857954634, 3.151537779720492], [-0.7824585048385726, 0.7739808122279984, -2.465889754437454], [-0.8113780608589919, 0.07273296525837232, -0.37280035315769117], [0.4384202958129305, -1.5972623340670549, -0.050570412115598436], [-0.5392636419300172, 0.05757285611946305, 0.2143893546199305], [-0.33447207608501456, 1.1741062213688156, 0.551592071644525], [-0.02951793801700916, 1.2707258986354166, -0.004126732614875987], [0.914211821762909, -1.1732953116408475, 0.5072912492866596], [-0.9382572465842054, 0.04859734299139828, -1.133101074910713], [0.6565940403772335, -0.20650184818035325, -1.7023380218659423], [-0.980871203251271, 0.4705574722512762, 1.3676708070763366], [0.04395781187935051, -0.3947903169572932, 0.39845198633855616], [0.7792495572519613, 1.1481918013991013, -1.6391694549819344], [-0.3920059044635593, 0.6163521030748657, -0.6279433421275843], [-0.4372364543384104, -1.5445185104238761, 2.0425731943598846]] | null | [] | null | null | null | -26.260427 | null | 7.037385 | 1.857436 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:11 | 5371678789399859266367135649026465848130929465230881912521604071804172244642078149598274740788473378093104725908527071731451145445469452886648858225106313 | PO_5371678789399859266367135 | null | null | null | [
"water_90k_train_82194",
"water_10k_train_9296"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:47 | 4866241388244722193631355713529943147252792807927456729925582205962730631879586963632214756770051162537736790764390737806176447227275510898251412382328976 | CO_4866241388244722193631355 | 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
]
]
| [
[
62.885999999999996,
315.933,
69.72999999999999
],
[
63.93499999999999,
315.446,
70.514
],
[
63.608999999999995,
314.683,
71.689
],
[
62.29399999999998,
314.308,
71.94099999999999
],
[
61.252999999999986,
314.707,
71.10099999999998
],
[
61.53099999999999,
315.58,
70.038
],
[
63.12599999999999,
316.544,
68.85399999999998
],
[
64.92299999999999,
315.78499999999997,
70.30999999999999
],
[
64.29799999999999,
314.35799999999995,
72.40899999999999
],
[
62.01299999999999,
313.48,
72.66899999999998
],
[
60.248999999999995,
314.308,
71.228
],
[
60.64299999999999,
315.96500000000003,
69.44999999999999
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9322217909670666150701990669429048726835432233622491996732889316273304019113614574036050241147951419795389566284789191314094363821116877728748351342219578 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-1.0210031690525625, -0.39580873284730783, 0.05507669731645253], [-1.5941739388357243, -0.3301278548792481, 1.6646611611533477], [-0.7505815133396817, 0.7876547449927408, -1.5874923895905206], [-0.8543328597967436, -1.65375212701188, 0.20525344614952307], [0.34146338417347044, 0.5188747521738452, -0.5820210125357104], [-0.2020225736453471, 0.3961290725447648, -0.6132425808264514], [-0.19278954680987245, 0.010578203787251978, 0.12181151162246123], [0.9815632951902213, 0.016638056730724198, -0.12100972571303684], [1.5560578859453298, -0.39579936618948747, 0.7178044554069032], [0.6919899464539395, 1.2377850976474079, -0.34256178091387357], [-0.13043820347503005, 0.13789656087547025, 0.1512415504940912], [1.1742666687481462, -0.3300691571569071, 0.3304794167694397]] | null | [] | null | null | null | -6,354.059813 | null | 2.328405 | 1.231023 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:54 | 5845344326424237028317859459767302245919713102729567075808908402941652532064346232839879262342190301435041246390984117014930741975267553202231132834123267 | PO_5845344326424237028317859 | null | null | null | [
"benzene_10k_train_7705"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 10275693772162747606641259145408675773926867096349668568179625067032342395138268789300503611281394867380144908497162968424218310958847658407538307638295350 | CO_1027569377216274760664125 | 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.