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
list | atomization_energy
float64 | cauchy_stress
list | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.57942695,
1.97218661,
0.13361457
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.60803938,
2.731393,
-0.44277593
],
[
1.51969965,
1.78564531,
1.20198629
],
[
0.68010901,
1.72318507,
-2.10250216
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.29334938,
1.19128763,
-2.9101545
],
[
1.65777739,
2.44051481,
-2.64439952
],
[
-1.16418772,
0.96384377,
-2.45582747
],
[
-0.37750874,
1.65229505,
-3.80560377
],
[
2.59704747,
2.92143163,
-1.81522594
],
[
3.38437814,
3.50367229,
-2.2913182
],
[
3.39552621,
3.16177452,
0.16716038
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.318066,
-1.14435569,
-0.36306627
],
[
-0.4996335,
-0.69012099,
-1.85395684
],
[
-2.34316636,
-0.76707195,
1.02033784
],
[
-2.5207106,
-2.16650707,
-0.92423428
],
[
-3.50528195,
-1.33558402,
1.53144641
],
[
-1.82516032,
0.01234278,
1.57072869
],
[
-4.17707664,
-2.32689684,
0.8189923
],
[
-3.88979061,
-1.00262072,
2.49247382
],
[
-3.68110506,
-2.74257718,
-0.41231487
],
[
-5.08475865,
-2.76975537,
1.22119256
],
[
-4.1997559,
-3.51100958,
-0.98035852
],
[
-2.1407798,
-2.49147588,
-1.89219682
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8009862914774933810708048257254168302263250985629472332924105354902490499909823584264908470369547329580501880088239326069594862997091427975151497451861192 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00159921,
-0.00225386,
0.00201001
],
[
-1.67665229,
-1.07078169,
-0.43618326
],
[
0.00253773,
-0.00119558,
0.00034036
],
[
0.00013949,
-0.00604672,
-0.00035571
],
[
0.51198068,
0.32254058,
0.44107146
],
[
1.5306214,
2.29814377,
0.22397188
],
[
-0.02408167,
0.26966536,
-0.69971586
],
[
-0.00307431,
0.00136853,
-0.00479037
],
[
-0.12009286,
0.36093199,
-0.07377669
],
[
0.00248717,
-0.00294422,
-0.005918
],
[
-0.00404525,
0.00005195,
-0.00153639
],
[
-0.00799705,
0.00281603,
-0.00140509
],
[
0.00471466,
-0.003902,
0.00207557
],
[
-0.61038037,
-2.0332005,
0.90971737
],
[
0.38598222,
-0.06666548,
-0.26505863
],
[
-0.00000861,
0.00339982,
-0.00604399
],
[
-0.00011017,
-0.00078898,
0.00580945
],
[
-0.00007281,
-0.00091549,
-0.00068433
],
[
0.00750161,
-0.07873301,
-0.10009889
],
[
0.00048049,
0.00088673,
0.0014324
],
[
0.00147606,
-0.00071453,
-0.00095926
],
[
-0.00105253,
0.00081587,
0.00124594
],
[
0.00179681,
0.00180839,
0.0032234
],
[
0.00032383,
0.00161032,
0.00062011
],
[
-0.00252636,
0.00067096,
0.00063243
],
[
-0.00048891,
0.00175218,
0.00016065
],
[
-0.00105818,
0.00167957,
0.00421544
]
]
| null | []
| null | null | null | -17,661.052528 | null | 0.358616 | 2.770276 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:38:05 | 8663711683305316172946221632983392531040240534860629934636286681375559494820804191616825385148250546517738808298257781416110465429242275460339842378521246 | PO_8663711683305316172946221 | {"dihedrals": [67.0, 180.0, 149.0], "hash": "11854728909186353652380102943402383982653857078863015798594108942223524782148712143129358252830420068354002361890966426855067959976392058911000264225286530", "id": "MD_1185472890918635365238010"} | MD_1185472890918635365238010 | null | [
"test_dih_beta180_174"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 5979720630395658598113067185360176235362554508347405032794617104587839890661054838779657516479744731664698096865092700413775143029494682607579000482430994 | CO_5979720630395658598113067 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.57529878,
1.08505927,
-1.63000302
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.64362125,
1.96202852,
-1.88184111
],
[
1.5111355,
0.13460366,
-2.15054645
],
[
0.76470091,
2.70600539,
-0.04051809
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.20718807,
3.08723072,
0.84995228
],
[
1.78242465,
3.52372859,
-0.27035404
],
[
-0.75873403,
2.34057865,
1.24341246
],
[
0.06878005,
3.82407574,
1.48190184
],
[
2.69518607,
3.15049099,
-1.18184981
],
[
3.51175743,
3.85253332,
-1.34232161
],
[
3.41372201,
1.70522138,
-2.60194469
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33849245,
-1.14520766,
-0.41473724
],
[
-0.55579097,
-0.62672404,
-1.86691751
],
[
-2.04115316,
-1.26363566,
1.16356013
],
[
-2.82557763,
-1.64773998,
-1.08016121
],
[
-3.21738614,
-1.80624769,
1.66819977
],
[
-1.27099378,
-0.89916401,
1.84032042
],
[
-4.201045,
-2.27454812,
0.79782796
],
[
-3.36771251,
-1.87003113,
2.74300008
],
[
-4.00452456,
-2.19451546,
-0.57676794
],
[
-5.11906152,
-2.70156267,
1.19348293
],
[
-4.76926752,
-2.55538305,
-1.25998202
],
[
-2.67395392,
-1.58031192,
-2.15577098
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9052244093697137109265877371635454564877906293876030102324325137448358410525689476023462427216811563001393543446856031900839321153376684723975065253039337 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0008295,
0.00272348,
0.00006866
],
[
-1.30075911,
-0.77359684,
0.64753525
],
[
0.00068802,
0.00057783,
-0.00143175
],
[
-0.00403243,
-0.00041043,
0.00108218
],
[
0.02459462,
0.0389363,
-0.09701598
],
[
1.87660938,
1.98712945,
-0.38275337
],
[
0.00909152,
0.07799556,
0.07176009
],
[
-0.00228648,
-0.00050063,
0.0028861
],
[
-0.05612785,
0.00907201,
0.01101088
],
[
-0.00148766,
-0.00170432,
-0.00275645
],
[
-0.00307041,
-0.0002974,
0.00289091
],
[
-0.00569623,
-0.00280927,
0.00488772
],
[
-0.00056274,
-0.0003165,
-0.00220539
],
[
-1.09851205,
-1.22100656,
0.09163815
],
[
0.59443967,
-0.11588649,
-0.4093698
],
[
0.00215659,
-0.00033318,
-0.00037049
],
[
0.00316619,
0.00055841,
-0.00103816
],
[
-0.00014026,
0.00096027,
0.00205449
],
[
-0.02823888,
-0.00774681,
0.04411688
],
[
-0.00203997,
0.00105375,
0.00228704
],
[
0.00015276,
0.00060247,
0.00030415
],
[
-0.00201983,
0.000966,
0.0040094
],
[
0.00030839,
0.00352629,
0.0033291
],
[
-0.00179013,
0.00025772,
0.00075851
],
[
-0.00293497,
0.00139071,
0.00126769
],
[
-0.0010546,
0.00056419,
0.00237146
],
[
-0.00128304,
-0.001706,
0.00268271
]
]
| null | []
| null | null | null | -17,661.30056 | null | 0.265554 | 2.759863 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:57:04 | 10087872299198776824700584886473233213346019991307336497110531976264686492324567846335265806056757966447708874283879277262316675099355263250889112467203241 | PO_1008787229919877682470058 | {"dihedrals": [191.0, 180.0, 119.0], "hash": "3875110028452523770073492916761207231057047100791722674971489887090837534234416463537603997311207714466934639303131096830877319745726049484241401887475778", "id": "MD_3875110028452523770073492"} | MD_3875110028452523770073492 | null | [
"test_dih_beta180_1719"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1931640407692982941504064446353739264461705153624988045172169198325710954035286654037278687668209283202491182832450243202021086940290933005536347348325479 | CO_1931640407692982941504064 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.40557324,
1.24094067,
-1.82147003
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.50479717,
2.08569183,
-2.0425588
],
[
1.18547642,
0.43306555,
-2.51263487
],
[
0.9712784,
2.51060664,
0.18074529
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.17020186,
2.73936738,
1.27105871
],
[
2.01919252,
3.29820379,
-0.02402918
],
[
-0.39069309,
1.95853441,
1.57470309
],
[
0.59690946,
3.29705337,
1.99587659
],
[
2.75949988,
3.08383942,
-1.12243644
],
[
3.60890216,
3.75243135,
-1.2531197
],
[
3.14509819,
1.94861682,
-2.90786883
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33501102,
-1.15442672,
-0.42487743
],
[
-0.56377618,
-0.62195278,
-1.86732413
],
[
-3.04006349,
-0.47860005,
-0.33294868
],
[
-1.83631454,
-2.43164657,
0.3969956
],
[
-4.22092799,
-1.02769388,
0.15429925
],
[
-3.04048733,
0.50503533,
-0.79570512
],
[
-4.21448115,
-2.28361281,
0.75980386
],
[
-5.15215015,
-0.474454,
0.06114083
],
[
-3.01993113,
-2.98561322,
0.88092105
],
[
-5.13956163,
-2.7106101,
1.13875795
],
[
-3.0054588,
-3.96268559,
1.35748837
],
[
-0.90069471,
-2.97864341,
0.499921
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6155329673296247416596810399310696452492652837538829124338399360387599143362075541888215311400021116192592422657552350688639445608949152116318076901236831 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0009865,
0.00273417,
0.00055031
],
[
-1.17486008,
-0.72019027,
0.66356842
],
[
0.00009,
0.00100741,
-0.0017563
],
[
-0.00313624,
-0.00036357,
0.00136275
],
[
-0.03701705,
0.06945817,
-0.11555252
],
[
1.82979803,
1.95549022,
-0.38439069
],
[
0.04588817,
0.08809319,
0.07212704
],
[
-0.00146454,
-0.00152192,
0.00331421
],
[
-0.04257426,
-0.00970991,
0.01138843
],
[
-0.00177162,
-0.00134354,
-0.00278135
],
[
-0.00217362,
-0.00060309,
0.00352037
],
[
-0.00443153,
-0.00412493,
0.00527939
],
[
-0.00188562,
0.00116174,
-0.00253761
],
[
-1.16421587,
-1.20371957,
0.01497216
],
[
0.59619466,
-0.15748959,
-0.26208767
],
[
0.00183829,
-0.00025105,
-0.00183057
],
[
0.00212278,
0.00113426,
-0.0018317
],
[
-0.00132279,
0.00146141,
-0.00022314
],
[
-0.0269647,
-0.02821727,
-0.00512903
],
[
-0.00249295,
0.00076414,
0.00006655
],
[
0.00031658,
0.00029688,
-0.00067411
],
[
-0.00388192,
0.00125931,
0.00026263
],
[
-0.00127236,
0.00329963,
-0.00100116
],
[
-0.0012378,
-0.00032392,
0.00094373
],
[
-0.0019195,
0.00007016,
0.00143608
],
[
-0.00186819,
0.00109835,
0.0006912
],
[
-0.00274435,
0.00052961,
0.00031257
]
]
| null | []
| null | null | null | -17,661.280697 | null | 0.258746 | 2.705524 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:50:09 | 6911814847814310768525262081559703403806992198262523941556600128701402124150453405484038524792941117489638445127845599206273617478759155746740331821878308 | PO_6911814847814310768525262 | {"dihedrals": [207.0, 180.0, 227.0], "hash": "9240350471970005215810315775401953158105613702854910280841403725684142913146597890059025948160751851464749526849372069183477071547201862198516713070641667", "id": "MD_9240350471970005215810315"} | MD_9240350471970005215810315 | null | [
"test_dih_beta180_1937"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1810457943165933859663462060484158945726119560668947027244224349203073142042803796701072422065324576485526190209297858834121213005463726889483852326739920 | CO_1810457943165933859663462 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.45233473,
1.19447461,
-1.77623988
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.54378387,
2.04827994,
-2.00397269
],
[
1.27473143,
0.34447741,
-2.42788659
],
[
0.91816125,
2.56552244,
0.13251965
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.07286317,
2.8377756,
1.17855397
],
[
1.95865189,
3.36108533,
-0.07696988
],
[
-0.4842072,
2.06351025,
1.50518672
],
[
0.46135959,
3.44432093,
1.88532852
],
[
2.7446285,
3.10123554,
-1.13357291
],
[
3.5855636,
3.77921901,
-1.27032406
],
[
3.2190001,
1.87603178,
-2.8358332
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33823505,
-1.14782398,
-0.42110539
],
[
-0.56482491,
-0.62521266,
-1.86662135
],
[
-1.85310002,
-1.79652471,
1.03639544
],
[
-3.02639171,
-1.07741376,
-0.936015
],
[
-3.03861462,
-2.30451833,
1.55973215
],
[
-0.92720823,
-1.8815287,
1.6025566
],
[
-4.22165447,
-2.1981558,
0.83250159
],
[
-3.03928275,
-2.78706007,
2.53384529
],
[
-4.21469891,
-1.58253819,
-0.41644113
],
[
-5.14793672,
-2.59730716,
1.23792468
],
[
-5.13532115,
-1.49776767,
-0.98830189
],
[
-3.02062738,
-0.5943639,
-1.91143751
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10028654229705949300481722891850096292836840385571171571876049862845615593107615387752706488054616141582779469904861985100251650105608933022414763564552054 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00089932,
0.00248058,
0.00029259
],
[
-1.20767764,
-0.76935018,
0.6716481
],
[
0.00029772,
0.0008833,
-0.00141623
],
[
-0.00349006,
-0.00017174,
0.00102372
],
[
-0.02449504,
0.07752719,
-0.10870193
],
[
1.76500923,
1.9879592,
-0.32625812
],
[
0.04052788,
0.07931849,
0.06943908
],
[
-0.00157332,
-0.00102659,
0.00311926
],
[
-0.05018157,
0.00013407,
0.00947355
],
[
-0.00136983,
-0.00144337,
-0.00238335
],
[
-0.00237046,
-0.00072286,
0.00315959
],
[
-0.00444033,
-0.00350241,
0.00522149
],
[
-0.00117897,
0.00051001,
-0.00240957
],
[
-1.12788306,
-1.32607764,
-0.05905249
],
[
0.65771292,
-0.0777841,
-0.22703895
],
[
0.00183119,
-0.00026019,
-0.00102866
],
[
0.00227462,
0.00110278,
-0.00122382
],
[
0.00008167,
-0.00032024,
0.00200186
],
[
-0.0387651,
0.0342564,
-0.05146301
],
[
-0.00132257,
-0.00008371,
0.00217728
],
[
0.00012698,
0.00031446,
0.00045906
],
[
-0.00092781,
-0.0009498,
0.00380415
],
[
0.00164421,
0.00015502,
0.00338777
],
[
-0.00136587,
-0.00031349,
0.00062587
],
[
-0.0022307,
0.00053632,
0.00167771
],
[
-0.00039461,
-0.00022643,
0.00204815
],
[
-0.00073881,
-0.00294508,
0.00141688
]
]
| null | []
| null | null | null | -17,661.271697 | null | 0.264133 | 2.678373 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:54:12 | 740307319957456729197567605868959440606335896045875689158932895843625872578056822644866226432189892976047664735416743538482706675336237703460878516262238 | PO_7403073199574567291975676 | {"dihedrals": [203.0, 180.0, 89.0], "hash": "12096695005473091789003008015705210496719906065863484269268135916785540025473548534231620139348987109442805890267235407605601783682096983073625666848231593", "id": "MD_1209669500547309178900300"} | MD_1209669500547309178900300 | null | [
"test_dih_beta180_1864"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 6492316720776423068701258894105488577026535409168334185785164439973652224122987011546967995157521080677678474875477162316374283876897314559233580710510045 | CO_6492316720776423068701258 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92543127,
1.02056658,
-0.74623173
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92190163,
1.92003147,
-1.15367484
],
[
2.17725498,
0.00204015,
-0.46434474
],
[
0.3327007,
2.80061465,
-1.08567208
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.97619377,
3.21245069,
-1.09064987
],
[
1.28001684,
3.65387052,
-1.45780957
],
[
-1.60365467,
2.68654293,
-0.50224777
],
[
-1.10020597,
4.21402218,
-1.09725834
],
[
2.54382165,
3.2065524,
-1.49164227
],
[
3.28911033,
3.93334138,
-1.81124724
],
[
3.96246477,
1.61566767,
-1.19986912
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3168317,
-1.16387112,
-0.39561868
],
[
-0.52866992,
-0.62403005,
-1.86656746
],
[
-2.10018387,
-1.14218023,
1.15577175
],
[
-2.77059224,
-1.76052712,
-1.07279492
],
[
-3.27853126,
-1.68188661,
1.65875202
],
[
-1.3796501,
-0.67682923,
1.82443272
],
[
-4.20525186,
-2.267678,
0.79686127
],
[
-3.47646072,
-1.64782632,
2.72724128
],
[
-3.95027368,
-2.30657342,
-0.56979763
],
[
-5.12543394,
-2.69015402,
1.19251888
],
[
-4.67114839,
-2.75663557,
-1.24786106
],
[
-2.57542552,
-1.78279628,
-2.14330365
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9395885860918492717809592847458728076300822629910881936598890050452483168315652408456105318203184359652737819137609908770122902836517356181399783097260897 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00029629,
0.00192042,
-0.00152608
],
[
-1.37359922,
-0.49544396,
0.33558795
],
[
0.00127584,
-0.00017693,
-0.00034927
],
[
-0.00286548,
-0.00139417,
-0.00181276
],
[
0.13717006,
-0.08157642,
0.06670574
],
[
1.79043227,
1.92635223,
-0.13667699
],
[
-0.01156728,
0.14950789,
-0.01477425
],
[
-0.0029252,
0.00032759,
0.0012564
],
[
-0.04019427,
-0.0143372,
-0.03295726
],
[
0.00049629,
-0.00285654,
-0.00024366
],
[
-0.00375929,
0.00054312,
0.0009642
],
[
-0.00629024,
-0.00120242,
0.00315683
],
[
0.0005213,
-0.00125514,
0.00012751
],
[
-0.96469493,
-1.38954858,
0.21110575
],
[
0.50098669,
-0.05990049,
-0.48438806
],
[
0.00268537,
0.001083,
-0.00022941
],
[
0.00289272,
-0.00053864,
-0.00067956
],
[
0.00005836,
0.0003931,
0.00170372
],
[
-0.02573663,
-0.03102292,
0.03713358
],
[
-0.00073594,
-0.00037241,
0.00258556
],
[
0.00074754,
-0.00026625,
0.00021296
],
[
-0.00154725,
-0.000649,
0.00353446
],
[
0.00148606,
0.00108075,
0.00303328
],
[
-0.00118361,
-0.00022092,
0.00073917
],
[
-0.00168862,
-0.00027716,
0.00130051
],
[
-0.00081453,
0.0002728,
0.00208201
],
[
-0.00144629,
-0.00044175,
0.00240765
]
]
| null | []
| null | null | null | -17,661.24611 | null | 0.26006 | 2.633469 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:41:39 | 6678650589182982803438061527542504017345343733849908879415245797349973500188344390954315151505989384327630658037764154213430138382746632451233596418831435 | PO_6678650589182982803438061 | {"dihedrals": [139.0, 180.0, 125.0], "hash": "197380337235512269749849036206136160552527627102009955759943815065185820085982481665199256474556561649254964687835874390351186224076238293149216021252361", "id": "MD_1973803372355122697498490"} | MD_1973803372355122697498490 | null | [
"test_dih_beta180_1070"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8754026306039514358940449457194968409152820508446658851887423924443577934016579256411688572684616484495448989199341623282176460865962221542206506697814295 | CO_8754026306039514358940449 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.57450814,
1.08612038,
-1.63138359
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.64094299,
1.96472657,
-1.88582906
],
[
1.5107743,
0.13540306,
-2.15151411
],
[
0.76470091,
2.70600539,
-0.04051809
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.20718807,
3.08723072,
0.84995228
],
[
1.78101427,
3.52502617,
-0.2723765
],
[
-0.75873403,
2.34057865,
1.24341246
],
[
0.06893355,
3.82386143,
1.48206836
],
[
2.69222555,
3.15327005,
-1.1860246
],
[
3.50704051,
3.85684818,
-1.34874846
],
[
3.40956478,
1.70920926,
-2.60798746
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33459884,
-1.15059503,
-0.4155992
],
[
-0.55463041,
-0.61958368,
-1.86747754
],
[
-3.03431209,
-1.03450988,
-0.91889749
],
[
-1.84810171,
-1.83322368,
1.01546897
],
[
-4.22291742,
-1.53894281,
-0.40014503
],
[
-3.03215851,
-0.52117434,
-1.87852714
],
[
-4.22401491,
-2.19409075,
0.82926397
],
[
-5.14955276,
-1.42374628,
-0.95662106
],
[
-3.03477158,
-2.34008266,
1.53822152
],
[
-5.15137856,
-2.59252075,
1.23294038
],
[
-3.02999164,
-2.85187019,
2.4973642
],
[
-0.91728838,
-1.94747724,
1.56836163
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3596449478199866409898970080761648637816067284131247765596532423283375464468144871152940820360375219728545789651535055981533543370716242598921345949328577 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00108302,
0.00224055,
0.00031613
],
[
-1.31127908,
-0.77577482,
0.61513735
],
[
0.0011104,
0.00033086,
-0.00045096
],
[
-0.00345712,
-0.00082075,
0.00150252
],
[
0.01464514,
0.04955407,
-0.09441565
],
[
1.83254748,
1.99522148,
-0.34211824
],
[
0.01021283,
0.07843836,
0.06518913
],
[
-0.00182706,
-0.00066321,
0.00319465
],
[
-0.0499182,
-0.00162285,
0.01688442
],
[
-0.00118953,
-0.00190679,
-0.00239373
],
[
-0.00245531,
-0.00108044,
0.00345931
],
[
-0.00444936,
-0.00330876,
0.00603389
],
[
0.00039329,
-0.00107559,
-0.00107736
],
[
-1.08752006,
-1.30993819,
0.030718
],
[
0.59363749,
-0.00653497,
-0.35313168
],
[
0.00165466,
0.00010083,
-0.00002784
],
[
0.00311969,
0.00037259,
-0.00133411
],
[
-0.00169651,
0.00115655,
-0.00104799
],
[
0.02284135,
-0.02982056,
0.05644355
],
[
-0.00259157,
0.00070371,
0.00067201
],
[
-0.00000411,
0.00026694,
-0.00014025
],
[
-0.00389109,
0.00128462,
-0.00143372
],
[
-0.00194223,
0.00267203,
-0.00246402
],
[
-0.00151852,
-0.00034418,
0.00074676
],
[
-0.00266365,
0.00112325,
0.0016229
],
[
-0.00226063,
0.00130092,
-0.00046708
],
[
-0.00258133,
-0.00187565,
-0.00141799
]
]
| null | []
| null | null | null | -17,661.300098 | null | 0.265066 | 2.730601 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:43:25 | 198087020078531104131968721926429454824873229680578581447935840943368171633309169648790008411103992572983237731788096203249651719182925532168682575222163 | PO_1980870200785311041319687 | {"dihedrals": [191.0, 180.0, 269.0], "hash": "7487686435078989260417335865996254185280847286409699622368012384784141163837758383687997568281800678386151085312289920113721307186246245337334885980440760", "id": "MD_7487686435078989260417335"} | MD_7487686435078989260417335 | null | [
"test_dih_beta180_1744"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4842131813272024897228540406764076562234622187749083323054841004768504531232916212822447900197866118558652188405266837093538558532835806578416037270554329 | CO_4842131813272024897228540 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.77392703,
0.9708153,
-1.28319987
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79941037,
1.8762023,
-1.60246464
],
[
1.89407031,
-0.08865212,
-1.48694368
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.67417475,
3.34838092,
0.01484755
],
[
1.48106705,
3.70918762,
-0.77811449
],
[
-1.2417003,
2.68785499,
0.52290602
],
[
-0.61188345,
4.27793468,
0.40288919
],
[
2.6019245,
3.21436912,
-1.3271917
],
[
3.37470804,
3.94644002,
-1.55577945
],
[
3.72404687,
1.53024079,
-2.05288884
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32106619,
-1.15733245,
-0.39205624
],
[
-0.52741703,
-0.62583686,
-1.86694018
],
[
-2.20120282,
-0.96642445,
1.11609134
],
[
-2.65030731,
-1.97487055,
-1.02170953
],
[
-3.36253103,
-1.53585782,
1.62666902
],
[
-1.57123577,
-0.3450191,
1.74749441
],
[
-4.1702286,
-2.33093807,
0.81508033
],
[
-3.63838515,
-1.36199037,
2.66382759
],
[
-3.81182658,
-2.55032908,
-0.51077722
],
[
-5.0770208,
-2.77591831,
1.21673935
],
[
-4.43832825,
-3.16519002,
-1.15216153
],
[
-2.37656878,
-2.14121868,
-2.06215292
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9729814958621181631908996429441665540452414358273209489099242254502794449550007196897985377084358701773383427866925875961038813790288896373363529531279904 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00040671,
0.00240253,
-0.00102855
],
[
-1.38873799,
-0.68090561,
0.46634125
],
[
0.00051218,
0.00033895,
-0.00111161
],
[
-0.00333754,
-0.00063437,
0.0001733
],
[
0.09498021,
-0.02009022,
0.00247485
],
[
1.94562229,
1.96197406,
-0.46044822
],
[
-0.01746086,
0.08556584,
0.07253728
],
[
-0.00262891,
0.00020647,
0.00226611
],
[
-0.06682089,
0.02289518,
-0.00846694
],
[
-0.00026546,
-0.00234413,
-0.00152491
],
[
-0.00322346,
-0.00009432,
0.00212406
],
[
-0.00590636,
-0.0017807,
0.00341876
],
[
-0.00028135,
-0.00101128,
-0.00226166
],
[
-1.04152371,
-1.20022301,
0.31774804
],
[
0.52115756,
-0.16661294,
-0.39223557
],
[
0.00271968,
0.00042316,
-0.00121364
],
[
0.00185736,
-0.00007521,
-0.00053199
],
[
-0.00017049,
0.00078547,
0.00176548
],
[
-0.02651615,
-0.00578689,
-0.01415106
],
[
-0.00179515,
0.00017508,
0.001782
],
[
0.00010166,
0.00007248,
0.00024541
],
[
-0.00185636,
0.00109388,
0.00344696
],
[
0.0003471,
0.0026827,
0.00278378
],
[
-0.0017095,
-0.00000491,
0.00037517
],
[
-0.00249809,
0.00053371,
0.00093591
],
[
-0.00132027,
0.00079439,
0.00198412
],
[
-0.00165222,
-0.00038031,
0.00257166
]
]
| null | []
| null | null | null | -17,661.29927 | null | 0.262132 | 2.801214 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:30:45 | 4748034676553925618377514372724763975082985099589865669032549592159345706850372426563602950900211222818174280084123153155538956877600316809283674878819615 | PO_4748034676553925618377514 | {"dihedrals": [167.0, 180.0, 137.0], "hash": "6513187892956852168583614132282925991492082994671757658116658349307118123245900333120398848652818698194580958757194243138352621968167782550825969373453781", "id": "MD_6513187892956852168583614"} | MD_6513187892956852168583614 | null | [
"test_dih_beta180_1422"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 5374524688611852224109710951001701589832219058013432605488815955126083538858748693741162838628642428591383075047187094391327266157079627923097322014121138 | CO_5374524688611852224109710 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.53536409,
1.11798307,
-1.68210313
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.61037195,
1.9883745,
-1.925808
],
[
1.4351006,
0.19740656,
-2.24853865
],
[
0.81462028,
2.66346039,
0.0216178
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11629257,
3.012132,
0.96748661
],
[
1.83925708,
3.47456615,
-0.20127452
],
[
-0.66867703,
2.25499883,
1.33913692
],
[
0.19732714,
3.70639983,
1.62942535
],
[
2.71034763,
3.13607615,
-1.16507882
],
[
3.53441099,
3.83107429,
-1.31738183
],
[
3.34937468,
1.75726844,
-2.68604291
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33437688,
-1.15516943,
-0.42308119
],
[
-0.56046337,
-0.61925245,
-1.86791199
],
[
-2.92718322,
-0.35909241,
0.08629219
],
[
-1.97492741,
-2.55855936,
-0.06561702
],
[
-4.12187177,
-0.91266956,
0.53785448
],
[
-2.83326939,
0.71585578,
-0.03332216
],
[
-4.24850701,
-2.29118399,
0.68654713
],
[
-4.960732,
-0.26145028,
0.77095462
],
[
-3.16929556,
-3.11527178,
0.38211695
],
[
-5.18325254,
-2.72048901,
1.03800315
],
[
-3.25367688,
-4.19316609,
0.49596991
],
[
-1.13250788,
-3.20946763,
-0.29683347
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5195065767449317272029499980811390144026461819043662331282452595812316128998768924088559270031957709054377810261149543887882407641557942347129879382507845 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00119884,
0.00228355,
0.00048811
],
[
-1.27946509,
-0.73500002,
0.64037749
],
[
0.00035614,
0.0002792,
-0.00082489
],
[
-0.00260889,
-0.00111132,
0.00135502
],
[
0.01006522,
0.02986722,
-0.11905824
],
[
2.06462919,
1.88627111,
-0.48121684
],
[
-0.02763349,
0.08960338,
0.06073679
],
[
-0.00185012,
-0.0006539,
0.00315791
],
[
-0.01956608,
-0.01303727,
0.0439818
],
[
-0.00114155,
-0.0016957,
-0.00222398
],
[
-0.0022051,
-0.00039059,
0.00295429
],
[
-0.00427509,
-0.00322738,
0.00483618
],
[
-0.00044815,
-0.00049226,
-0.00151747
],
[
-1.14602896,
-1.06087094,
0.18891449
],
[
0.3028279,
-0.07970584,
-0.36303262
],
[
0.00155922,
-0.00000782,
-0.00152389
],
[
0.00265405,
0.00071428,
-0.00134768
],
[
-0.00134477,
0.00132639,
0.00041014
],
[
0.1144097,
-0.11994128,
0.01007012
],
[
-0.00173295,
-0.00004786,
0.00165272
],
[
-0.00007948,
-0.00007244,
0.00028659
],
[
-0.00263867,
0.00200161,
0.00272223
],
[
-0.0007241,
0.00325577,
0.00167685
],
[
-0.00075689,
-0.00078218,
0.00160989
],
[
-0.00126263,
-0.00033264,
0.00308793
],
[
-0.00142912,
0.00103173,
0.00177212
],
[
-0.00250915,
0.0007352,
0.00065496
]
]
| null | []
| null | null | null | -17,661.305685 | null | 0.259403 | 2.837654 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:20:15 | 81187510313371532313598794872145359406618344204924523208819393899076526383429049028856517860431254720235256215863759541176073468251366725375193311531958 | PO_8118751031337153231359879 | {"dihedrals": [195.0, 180.0, 203.0], "hash": "1791149468153234959443519224754862656963403945300004852798404357100171166003679476029673459103441199581249077193344260484011074443982542580905696521469653", "id": "MD_1791149468153234959443519"} | MD_1791149468153234959443519 | null | [
"test_dih_beta180_1783"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 5084117066837320880271526650638907235006810192821205489192500346516831659454624365845909957011946084556870765788690977511902353664604831613822097724513770 | CO_5084117066837320880271526 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.58247746,
1.96573719,
0.13389831
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.61439876,
2.72001905,
-0.44312161
],
[
1.52306681,
1.77633053,
1.20171232
],
[
0.68010901,
1.72318507,
-2.10250216
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.29334938,
1.19128763,
-2.9101545
],
[
1.66013957,
2.43726502,
-2.6443579
],
[
-1.16418772,
0.96384377,
-2.45582747
],
[
-0.37634799,
1.648363,
-3.8076608
],
[
2.60245331,
2.91251697,
-1.81530584
],
[
3.39233541,
3.49118356,
-2.29149198
],
[
3.40602623,
3.1437747,
0.16609334
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31473897,
-1.14904701,
-0.36379428
],
[
-0.49684727,
-0.6848379,
-1.85468726
],
[
-2.13610793,
-2.52847956,
-0.42606156
],
[
-2.74126097,
-0.3821177,
0.48446432
],
[
-3.31784388,
-3.07552108,
0.06079693
],
[
-1.43419669,
-3.15575519,
-0.97422704
],
[
-4.21899305,
-2.2761077,
0.76219444
],
[
-3.537451,
-4.12706521,
-0.10685312
],
[
-3.92680056,
-0.93255862,
0.97096199
],
[
-5.14389911,
-2.7011439,
1.14384522
],
[
-4.62534778,
-0.30358368,
1.51803004
],
[
-2.51376075,
0.6638626,
0.65378171
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11277305755644015938821729713439252157163121082743178570028585540395343466987236166480487683247213275296047773649889730197303381760854818389225437969017722 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00098365,
-0.00175981,
0.0020238
],
[
-1.69188038,
-1.08869975,
-0.4692008
],
[
0.00144206,
0.00044553,
0.00041361
],
[
0.00032452,
-0.00544205,
-0.00051245
],
[
0.5207594,
0.32179907,
0.43363494
],
[
1.69635677,
2.22935971,
0.1387868
],
[
-0.0245955,
0.27750336,
-0.68018589
],
[
-0.00269047,
0.00146207,
-0.00469622
],
[
-0.12076291,
0.35815426,
-0.09002584
],
[
0.00247121,
-0.00249151,
-0.00600757
],
[
-0.00468126,
0.00081045,
-0.00111157
],
[
-0.00787001,
0.00366494,
-0.00096619
],
[
0.00235338,
-0.00070582,
0.00242171
],
[
-0.54013299,
-1.94588065,
0.99361995
],
[
0.36280842,
0.0164916,
-0.39199554
],
[
-0.00064752,
0.00335362,
-0.00560052
],
[
-0.00073396,
-0.00134168,
0.00620487
],
[
0.00001334,
0.00081743,
0.00015685
],
[
-0.1972146,
-0.15238605,
0.07779509
],
[
0.0009493,
-0.00162761,
-0.00101612
],
[
0.00181354,
0.00207014,
-0.00048355
],
[
0.00009763,
-0.00229311,
-0.0006317
],
[
0.00235919,
-0.0036294,
-0.00195846
],
[
0.00111137,
-0.00167843,
-0.00097227
],
[
-0.00141096,
-0.00227454,
0.00049506
],
[
0.00065592,
-0.00189018,
-0.0005377
],
[
-0.00187917,
-0.00383158,
0.00034972
]
]
| null | []
| null | null | null | -17,661.038811 | null | 0.365454 | 2.804805 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:27:15 | 8688640787066267884319593116066218209212550401019168271745268160412140378824305639047389882293428340855599915146457088185312915501796856651804958298214364 | PO_8688640787066267884319593 | {"dihedrals": [67.0, 180.0, 5.0], "hash": "9131449616916808438371296871842752327569280562549398610773492592245095111741984499811499006354617844815717031566504459064547967752862222268251350527547940", "id": "MD_9131449616916808438371296"} | MD_9131449616916808438371296 | null | [
"test_dih_beta180_150"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10940302085090926765295339683075128689169384478867999494293719552667651384285308131093208922167822685310275820959086566910914664166531945646809348044056529 | CO_1094030208509092676529533 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.85340916,
0.96346743,
-1.07219649
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.86204943,
1.87164396,
-1.43196237
],
[
2.04635367,
-0.104928,
-1.08182036
],
[
0.41181488,
2.86626744,
-0.74035618
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.84070064,
3.34866248,
-0.45515742
],
[
1.37067545,
3.72206029,
-1.06792939
],
[
-1.42903178,
2.74288527,
0.09566343
],
[
-0.86754045,
4.33033241,
-0.222118
],
[
2.56867228,
3.22094982,
-1.40709963
],
[
3.32513136,
3.95630423,
-1.67642391
],
[
3.84701623,
1.52092726,
-1.72247348
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30880672,
-1.17225251,
-0.39168986
],
[
-0.51697306,
-0.61138253,
-1.86780305
],
[
-3.06721076,
-0.59643387,
-0.52992868
],
[
-1.80514856,
-2.30229057,
0.60987349
],
[
-4.24670725,
-1.1326995,
-0.02605727
],
[
-3.09152686,
0.2844882,
-1.16808436
],
[
-4.20840347,
-2.25924203,
0.79511312
],
[
-5.20047575,
-0.67474762,
-0.27609322
],
[
-2.98683569,
-2.84340624,
1.11330178
],
[
-5.13173118,
-2.67913238,
1.18612527
],
[
-2.95111276,
-3.71911502,
1.75657095
],
[
-0.84873766,
-2.75569765,
0.86358626
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7998028250340796744278912902791344513986477382291418193561760786904446991113510301268033137936003222943425410921097300120965096824144238799501114097214930 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00070724,
0.00262549,
-0.00031555
],
[
-1.41823407,
-0.60695302,
0.34722514
],
[
0.00128218,
-0.00022642,
0.00028567
],
[
-0.00270227,
-0.00059927,
0.00163536
],
[
0.1406991,
-0.049828,
0.04049388
],
[
1.86308643,
1.97104725,
-0.32472948
],
[
-0.07210669,
0.1167183,
0.03299026
],
[
-0.0029862,
0.00041075,
0.00193733
],
[
-0.0394326,
0.00757523,
0.0128912
],
[
0.00000246,
-0.0026716,
-0.00131511
],
[
-0.00316438,
0.00067413,
0.00219937
],
[
-0.00611868,
-0.00167776,
0.00353544
],
[
0.00081786,
-0.00118385,
0.00049296
],
[
-0.96903362,
-1.35998791,
0.27524186
],
[
0.58868588,
-0.08273313,
-0.38210327
],
[
0.00262401,
0.00115929,
-0.00192489
],
[
0.00075126,
-0.00012839,
-0.00126215
],
[
-0.001151,
0.00151976,
-0.0002963
],
[
-0.06821108,
-0.00479136,
-0.01122719
],
[
-0.00233145,
0.00110548,
0.00070317
],
[
0.00012072,
0.0006147,
-0.00015628
],
[
-0.00369308,
0.00171506,
0.00063122
],
[
-0.00119121,
0.00375172,
-0.00020169
],
[
-0.00127799,
0.00018758,
0.00124528
],
[
-0.00200619,
0.00065338,
0.00216839
],
[
-0.002042,
0.00130722,
0.00036029
],
[
-0.00309463,
-0.00028462,
-0.00050491
]
]
| null | []
| null | null | null | -17,661.280919 | null | 0.265718 | 2.731587 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:10:41 | 10604990502439465711658659406099166413664947728430091887206737595977113562439477250272335662691563592372427890613899721853174910637666762155610825171497501 | PO_1060499050243946571165865 | {"dihedrals": [155.0, 180.0, 239.0], "hash": "1562612454342281116880014615425047848347490548852320866160457296579737478028268873926187357246120748878693653952866267205091689496602666845189250948405059", "id": "MD_1562612454342281116880014"} | MD_1562612454342281116880014 | null | [
"test_dih_beta180_1289"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 13323414564212123803102704730445382135351645799264963538719980099982736878192189347914336763320451259254514896689373570453582236795432906794999922802585636 | CO_1332341456421212380310270 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.77441109,
0.9707487,
-1.28190884
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79922143,
1.8765727,
-1.60150919
],
[
1.89534197,
-0.08898164,
-1.48363907
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.67417475,
3.34838092,
0.01484755
],
[
1.48041054,
3.7094244,
-0.77779163
],
[
-1.2417003,
2.68785499,
0.52290602
],
[
-0.6118509,
4.27683064,
0.40571873
],
[
2.60142757,
3.21487292,
-1.32688021
],
[
3.37396571,
3.94706986,
-1.55562033
],
[
3.72415146,
1.53082151,
-2.05143656
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31578134,
-1.16594575,
-0.39514846
],
[
-0.52475558,
-0.61743025,
-1.86795961
],
[
-2.07284104,
-2.55291994,
-0.30614383
],
[
-2.79817717,
-0.36006799,
0.37458734
],
[
-3.25304882,
-3.10236286,
0.18285019
],
[
-1.32328966,
-3.19843134,
-0.76209422
],
[
-4.21101691,
-2.28066114,
0.77291157
],
[
-3.42462579,
-4.17311739,
0.10627114
],
[
-3.97954575,
-0.9120668,
0.86649045
],
[
-5.13403586,
-2.70685848,
1.1575292
],
[
-4.72455122,
-0.2653249,
1.32388759
],
[
-2.63116865,
0.70832689,
0.4374464
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 72274411731129986420137681053186204660152728358947504837284967720932002577399334034065276645496453646207219150006936101991752222641271458658721065885921 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00052785,
0.00243344,
-0.00050854
],
[
-1.42517334,
-0.66255521,
0.45002287
],
[
0.00089479,
-0.00004243,
-0.00076828
],
[
-0.00300283,
-0.00065739,
0.00109203
],
[
0.12968467,
-0.05869736,
-0.01391762
],
[
2.18717463,
1.85736389,
-0.57758834
],
[
-0.08487719,
0.10017696,
0.05758226
],
[
-0.00258059,
0.00047694,
0.00242633
],
[
-0.00355367,
0.05256259,
0.04453868
],
[
-0.00024911,
-0.00207315,
-0.00145519
],
[
-0.00325213,
0.00009552,
0.00242317
],
[
-0.00582212,
-0.0019973,
0.00370362
],
[
0.00012179,
-0.00119707,
-0.00161538
],
[
-1.00270858,
-1.06820474,
0.36127959
],
[
0.44130989,
-0.02197907,
-0.33604808
],
[
0.00279636,
0.00077687,
-0.00201945
],
[
0.00123288,
0.00026068,
-0.00117466
],
[
0.00080453,
-0.00194915,
0.00044011
],
[
-0.23056731,
-0.17673139,
0.00529573
],
[
-0.00050813,
-0.00225468,
0.0018588
],
[
0.00079142,
-0.00007084,
0.0004118
],
[
-0.00020722,
-0.0042034,
0.0015438
],
[
0.00208455,
-0.00337807,
0.00013802
],
[
-0.00082641,
-0.00079536,
0.00128307
],
[
-0.00093195,
-0.00175716,
0.00245492
],
[
0.00005058,
-0.00223088,
0.00049632
],
[
-0.00321336,
-0.00337223,
-0.00189558
]
]
| null | []
| null | null | null | -17,661.267306 | null | 0.271486 | 2.926968 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:51:50 | 7325273167865201854225353103950322961032357908393268541886335466999694238224435164131829023266880921563060888028994734682479680077663109904848701480078137 | PO_7325273167865201854225353 | {"dihedrals": [167.0, 180.0, 11.0], "hash": "1306267403107108805053196377279810356049499267652149470630549905674469328041489145360028314924015539903863163327417586906528612051029430409094145170359193", "id": "MD_1306267403107108805053196"} | MD_1306267403107108805053196 | null | [
"test_dih_beta180_1401"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 6380384710564131740037221475714405972940051805332023938164661278531582829434347537374660833648491984702446269198474383337293320552805551507862353418884570 | CO_6380384710564131740037221 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82880449,
0.96204562,
-1.14623697
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.84283038,
1.87030716,
-1.49166926
],
[
1.99929997,
-0.10728617,
-1.22438054
],
[
0.44007613,
2.86944956,
-0.65460033
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.79099556,
3.35844391,
-0.29657036
],
[
1.40407522,
3.7240103,
-0.96954803
],
[
-1.37151131,
2.73377108,
0.2412851
],
[
-0.7893181,
4.32612034,
-0.00987908
],
[
2.57886986,
3.22095958,
-1.38034161
],
[
3.34027487,
3.95633516,
-1.63526483
],
[
3.80918536,
1.51787706,
-1.83743261
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31316414,
-1.16508307,
-0.38913538
],
[
-0.52108945,
-0.61736415,
-1.8671788
],
[
-1.85362115,
-1.79153644,
1.03867678
],
[
-3.02639171,
-1.07741376,
-0.936015
],
[
-3.04025617,
-2.2945854,
1.56390068
],
[
-0.92859995,
-1.87291493,
1.60655855
],
[
-4.22336349,
-2.18980342,
0.83619948
],
[
-3.04194082,
-2.77150407,
2.54075963
],
[
-4.21569528,
-1.57956905,
-0.41526926
],
[
-5.15017295,
-2.58570249,
1.24368195
],
[
-5.13606261,
-1.49628133,
-0.98784034
],
[
-3.01938272,
-0.59772974,
-1.91307825
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6969234751041793666371716992264175769202891527047616340523599076979619106592620030098094018666331897636205344625433755932407718127988617705809656506814270 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00059921,
0.00230879,
-0.0007298
],
[
-1.40051948,
-0.65565731,
0.38310579
],
[
0.00078329,
0.00001943,
-0.00049634
],
[
-0.00280966,
-0.0007536,
0.00091638
],
[
0.11244741,
-0.02474458,
0.03508598
],
[
1.81314634,
1.9905273,
-0.32518422
],
[
-0.0344289,
0.10786765,
0.0527554
],
[
-0.00270506,
0.00038883,
0.00195147
],
[
-0.05481392,
0.00682421,
-0.00443441
],
[
0.0001482,
-0.00242262,
-0.00068735
],
[
-0.00311382,
0.00018998,
0.0019112
],
[
-0.00589704,
-0.00146498,
0.00301064
],
[
0.00042641,
-0.00120278,
-0.00119089
],
[
-0.95345108,
-1.43588455,
0.25608749
],
[
0.5790449,
-0.01080065,
-0.35905779
],
[
0.00270427,
0.00083197,
-0.00199924
],
[
0.00028239,
0.00036408,
-0.000775
],
[
0.00038754,
-0.0002966,
0.00191605
],
[
-0.04872953,
0.03018342,
-0.05701008
],
[
-0.00121314,
-0.00046456,
0.00192524
],
[
0.00024008,
0.00017547,
0.00013366
],
[
-0.00030773,
-0.00147141,
0.00359332
],
[
0.00190583,
-0.00038341,
0.00318881
],
[
-0.001232,
-0.00065521,
0.00055905
],
[
-0.00177796,
-0.00021132,
0.00162083
],
[
-0.00026225,
-0.00062006,
0.00221258
],
[
-0.00085431,
-0.0026475,
0.00159122
]
]
| null | []
| null | null | null | -17,661.278185 | null | 0.265234 | 2.712092 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:41:21 | 4481480256116640348203154896640895038399013888689000670712224851325872647503868324031158514793369841388865734746102982885970457536400362937163544347171755 | PO_4481480256116640348203154 | {"dihedrals": [159.0, 180.0, 89.0], "hash": "2639498427590734792019126528192330603960266554515278883063008649990888281021232720304192860152467534647120737225254652196297268317317529010207496440457879", "id": "MD_2639498427590734792019126"} | MD_2639498427590734792019126 | null | [
"test_dih_beta180_1314"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 7839431116752559963861613196089355391268441310276396895589756238503983525782274569922660548940654615000701082295723463344619967763966066466956476010083306 | CO_7839431116752559963861613 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.93489562,
1.14546514,
-0.44976828
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92770162,
2.02275089,
-0.90884829
],
[
2.1850086,
0.24164646,
0.09991018
],
[
0.3118724,
2.65501841,
-1.41457987
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.00361,
2.93050339,
-1.69108034
],
[
1.2546273,
3.49205769,
-1.83503908
],
[
-1.68038166,
2.48661498,
-1.08987624
],
[
-1.18849814,
3.88962692,
-1.94510393
],
[
2.53056436,
3.16337588,
-1.58582758
],
[
3.27440435,
3.86799151,
-1.9547838
],
[
3.97914546,
1.8190206,
-0.73452942
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31865774,
-1.16839607,
-0.40745864
],
[
-0.53398807,
-0.61563819,
-1.86813739
],
[
-2.03396848,
-2.56212491,
-0.22049519
],
[
-2.85113893,
-0.35001808,
0.26104155
],
[
-3.2249085,
-3.11028707,
0.24375637
],
[
-1.2447197,
-3.2156943,
-0.58957511
],
[
-4.23460899,
-2.27770106,
0.72133058
],
[
-3.36410071,
-4.18847852,
0.23682661
],
[
-4.04278444,
-0.89964966,
0.72993462
],
[
-5.16557399,
-2.70271591,
1.08775652
],
[
-4.82559746,
-0.24474549,
1.10529283
],
[
-2.70227921,
0.72324092,
0.28567811
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10268232511690234736308726895437550386951436043091205631114529889833816104978619673066551186724019612358019959896678350901494742842168845334218685179445738 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00027632,
0.00142262,
-0.00082989
],
[
-1.54034662,
-0.44754934,
0.148039
],
[
0.00108709,
0.00042749,
0.00070575
],
[
-0.00189111,
-0.001521,
-0.00069765
],
[
0.25354816,
-0.13113723,
0.12427781
],
[
1.9750727,
1.81363877,
-0.0016446
],
[
-0.01665016,
0.16799482,
-0.09749205
],
[
-0.00267118,
0.00084615,
0.00125947
],
[
-0.0015852,
0.01296395,
-0.05022496
],
[
0.00048537,
-0.00238064,
0.00028698
],
[
-0.00409878,
0.00022713,
0.00144555
],
[
-0.00625433,
-0.00009956,
0.00406649
],
[
0.00046301,
-0.00073388,
0.00197245
],
[
-0.9208178,
-1.1716259,
0.20067554
],
[
0.43318514,
-0.07752061,
-0.42517928
],
[
0.00293518,
0.00146865,
-0.00140866
],
[
0.0023224,
-0.00041987,
-0.00143701
],
[
0.00022548,
-0.00165412,
-0.00020615
],
[
-0.1717108,
-0.14837309,
0.09155922
],
[
-0.00109402,
-0.00214447,
0.00043821
],
[
0.00035814,
0.00021365,
-0.00016835
],
[
-0.00141721,
-0.00373183,
0.00014965
],
[
0.00178569,
-0.00299471,
0.0000897
],
[
-0.00110846,
-0.00053437,
0.00031117
],
[
-0.00162753,
-0.00124562,
0.00115071
],
[
0.00022096,
-0.00188528,
0.0002621
],
[
-0.00069242,
-0.00365169,
0.00259881
]
]
| null | []
| null | null | null | -17,661.202632 | null | 0.269046 | 2.681455 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:24:10 | 11206826587004506980060017997933137769532636177164031593168223874419990879651119732037191235170853456969362719346955074577642008027781249846011815226405087 | PO_1120682658700450698006001 | {"dihedrals": [123.0, 180.0, 17.0], "hash": "1364884002415729692089608193412401907546264661262579705854911753097258386309872013354220732891515416033392024967886990783523508319903176344921995169159806", "id": "MD_1364884002415729692089608"} | MD_1364884002415729692089608 | null | [
"test_dih_beta180_852"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10698556842971447687748838688837815135702323729210084620985001815579804612642022831200078528155561560156009360778328706970474722483482197758883396785425405 | CO_1069855684297144768774883 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.73971688,
1.6898649,
0.05583642
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.75477292,
2.48302268,
-0.49906117
],
[
1.81109573,
1.26435693,
1.05291889
],
[
0.51402215,
2.02808431,
-2.00625237
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.6062769,
1.75443019,
-2.74981265
],
[
1.47565856,
2.78340586,
-2.52682817
],
[
-1.42466488,
1.48421178,
-2.22662406
],
[
-0.75904767,
2.37779297,
-3.52919384
],
[
2.5682108,
2.98924933,
-1.7752462
],
[
3.33823926,
3.60790595,
-2.23383627
],
[
3.66354857,
2.69889276,
0.05318447
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32064703,
-1.15965746,
-0.39774045
],
[
-0.52460327,
-0.62481226,
-1.86759773
],
[
-2.99124493,
-0.39994298,
-0.10001825
],
[
-1.89374414,
-2.51833236,
0.16850336
],
[
-4.17435138,
-0.95456539,
0.37800427
],
[
-2.95356032,
0.65453293,
-0.35950255
],
[
-4.22308685,
-2.29700739,
0.74645426
],
[
-5.06269557,
-0.33403416,
0.46707989
],
[
-3.07717928,
-3.07881645,
0.64203669
],
[
-5.14837131,
-2.72848939,
1.11968199
],
[
-3.09988096,
-4.12520874,
0.93634927
],
[
-0.99778378,
-3.13322553,
0.09700074
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12955407935330026689349308438073373125947704622139822121842232257967924334306241963580677569306026648870212935770103276560157632098138541865757168565213558 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00080211,
0.00131367,
-0.00134105
],
[
-1.70196627,
-0.82961776,
-0.35930729
],
[
0.00022902,
0.0015224,
-0.00009665
],
[
-0.00169837,
-0.00151906,
0.00064339
],
[
0.45458475,
0.12468028,
0.29204593
],
[
1.61669578,
2.12177937,
0.52724025
],
[
0.0090154,
0.07880484,
-0.30985889
],
[
-0.00391695,
0.00113042,
-0.00025503
],
[
-0.04851702,
0.11723464,
0.01822962
],
[
0.00140122,
-0.00387748,
0.00147896
],
[
-0.00542086,
0.00037814,
0.00049986
],
[
-0.00933834,
0.00230351,
0.00195906
],
[
0.00047502,
-0.00021094,
0.00195094
],
[
-0.74315362,
-1.43377337,
0.20209292
],
[
0.39061607,
-0.08767048,
-0.32398721
],
[
0.00313022,
0.00060217,
-0.00333433
],
[
0.00233647,
0.00066841,
-0.0013578
],
[
-0.00118425,
0.00171715,
-0.00005257
],
[
0.04750694,
-0.10383878,
-0.05016319
],
[
-0.00234419,
0.00010131,
-0.00013677
],
[
0.00067884,
-0.00034885,
-0.00129662
],
[
-0.00348075,
0.00214838,
0.00053483
],
[
-0.00117105,
0.00357728,
-0.00185843
],
[
-0.00090406,
-0.00058465,
0.00145327
],
[
-0.00138839,
0.00028475,
0.00237616
],
[
-0.00060813,
0.00173081,
0.00179329
],
[
-0.00237959,
0.00146383,
0.00074734
]
]
| null | []
| null | null | null | -17,661.200688 | null | 0.295537 | 2.719124 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:03:55 | 1798069292075908551940607457611611436311312698613081337964341914691691220562408550997049037092143896446370325341223636393046493497034255620717253548505782 | PO_1798069292075908551940607 | {"dihedrals": [83.0, 180.0, 215.0], "hash": "13264517256709657843775718844835117646178552062128276360085354425766908492106238107937510231401171659478301581975270358391827232824531988056749928522329122", "id": "MD_1326451725670965784377571"} | MD_1326451725670965784377571 | null | [
"test_dih_beta180_385"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 2090603582362848466939381793780896919858516700981463512347101218499949742955117687876685076764240872735046681813571936121327828180925942441614904755709788 | CO_2090603582362848466939381 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.80167171,
1.56388061,
-0.01265419
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.80832803,
2.3789236,
-0.55062456
],
[
1.92744654,
1.02745089,
0.9240943
],
[
0.44688747,
2.17443659,
-1.92448602
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.73425329,
2.0263782,
-2.60699877
],
[
1.40010047,
2.9526263,
-2.42785467
],
[
-1.52441494,
1.72788563,
-2.05649906
],
[
-0.91253545,
2.73727592,
-3.30110619
],
[
2.55142288,
3.03431746,
-1.7438911
],
[
3.31146328,
3.67569828,
-2.18783225
],
[
3.76231926,
2.49951634,
-0.04780604
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33045865,
-1.14904905,
-0.40216906
],
[
-0.53592769,
-0.62669145,
-1.86755006
],
[
-2.82996699,
-1.64219507,
-1.08006076
],
[
-2.04891579,
-1.26289746,
1.15961518
],
[
-4.01411931,
-2.18105778,
-0.58001103
],
[
-2.67467274,
-1.58002676,
-2.15584559
],
[
-4.21493757,
-2.25929781,
0.7940476
],
[
-4.77934436,
-2.53755325,
-1.26497589
],
[
-3.22889997,
-1.79694149,
1.66425835
],
[
-5.1371444,
-2.67873057,
1.18823734
],
[
-3.38029306,
-1.85485749,
2.73933503
],
[
-1.28282285,
-0.89331219,
1.83812114
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11343096817244933760254602612050016426408813292592974192356668501030941626188210569137501023612024866765711019705848570157677863388300038069892291345011895 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00072863,
0.00068459,
-0.00157684
],
[
-1.6388165,
-0.71938787,
-0.22391362
],
[
0.00092974,
0.0000215,
0.00035494
],
[
-0.00121214,
-0.00238915,
0.00018856
],
[
0.37682065,
0.04295993,
0.24051132
],
[
1.5166186,
2.11269142,
0.5737904
],
[
0.03112955,
0.06193162,
-0.26008321
],
[
-0.0034151,
0.0008696,
0.00033227
],
[
-0.04040734,
0.05726362,
0.07994151
],
[
0.00070175,
-0.002469,
0.00160854
],
[
-0.00416086,
0.00019266,
0.0000518
],
[
-0.00777061,
0.00102711,
0.00227839
],
[
0.00072292,
-0.00167984,
0.00120604
],
[
-0.75950864,
-1.48070277,
0.02849161
],
[
0.47842158,
-0.12524679,
-0.59496915
],
[
0.00194077,
0.00025832,
0.00042896
],
[
0.00432993,
-0.0000289,
-0.00090206
],
[
-0.00132235,
-0.00085256,
-0.00124262
],
[
0.05516679,
0.05940307,
0.15900221
],
[
-0.00160132,
-0.0008,
0.00054228
],
[
0.00059757,
-0.00018962,
0.00035603
],
[
-0.00306734,
-0.00114625,
-0.00234107
],
[
-0.00086245,
-0.00069119,
-0.00334981
],
[
-0.00099401,
-0.00024611,
0.00093958
],
[
-0.00211806,
-0.00021082,
0.00097379
],
[
-0.00096007,
0.00038478,
-0.00123599
],
[
-0.00189168,
-0.00164737,
-0.00138385
]
]
| null | []
| null | null | null | -17,661.239848 | null | 0.294869 | 2.663237 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:15:54 | 4689875076325834583424888986206570790375113110485353740966084360090089869879008089716854122318773272121730103284749597492129152778675225454570375402206848 | PO_4689875076325834583424888 | {"dihedrals": [91.0, 180.0, 299.0], "hash": "11086421636485856929759732720100408098023509037229581009683645339632130454524448648398449746353333519591789667869205872808434324248863409902939500687330494", "id": "MD_1108642163648585692975973"} | MD_1108642163648585692975973 | null | [
"test_dih_beta180_499"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 2652508415627564978000644652883937125130987232201305125444437372692432526036413889413462028785569260174559452506309224961421407256832401491620651744232553 | CO_2652508415627564978000644 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82742019,
1.50496275,
-0.05164164
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.83002061,
2.33062867,
-0.58083684
],
[
1.97582897,
0.91695406,
0.85020573
],
[
0.41790522,
2.2448245,
-1.87581917
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.78996477,
2.15760149,
-2.52101734
],
[
1.36699132,
3.0337583,
-2.36979335
],
[
-1.56574992,
1.843477,
-1.95889068
],
[
-0.97818673,
2.90878171,
-3.16854027
],
[
2.54366092,
3.05658886,
-1.72552107
],
[
3.29972954,
3.7085287,
-2.1607904
],
[
3.80322204,
2.40676805,
-0.10695582
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32290885,
-1.16035088,
-0.4044866
],
[
-0.53219183,
-0.61503961,
-1.86879871
],
[
-3.07645337,
-0.69325881,
-0.63851124
],
[
-1.79988691,
-2.22331134,
0.70751155
],
[
-4.25549667,
-1.23295787,
-0.13742991
],
[
-3.11715723,
0.10642875,
-1.37591982
],
[
-4.20856756,
-2.27293702,
0.79000511
],
[
-5.21467062,
-0.84846536,
-0.47501607
],
[
-2.97922994,
-2.76879215,
1.21114945
],
[
-5.13065846,
-2.69721288,
1.17912452
],
[
-2.93593101,
-3.58145567,
1.93204931
],
[
-0.83813217,
-2.61013342,
1.03912263
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13362659151472450828082264642926800358891320060223576930234388162739797581173031133973823832332118620054031156297916651746170131434682939064716774503755530 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00080694,
0.00063792,
-0.0018397
],
[
-1.67468504,
-0.65908655,
-0.21437088
],
[
0.00151117,
0.00021648,
-0.0005203
],
[
-0.0013921,
-0.0028958,
-0.00075396
],
[
0.3960355,
0.01123297,
0.24716354
],
[
1.54295287,
2.0775975,
0.55136982
],
[
-0.00932767,
0.06605855,
-0.26802767
],
[
-0.00350709,
0.00063371,
0.00054177
],
[
0.00545978,
0.08541686,
0.08214408
],
[
0.00128102,
-0.00430621,
0.00073407
],
[
-0.0048266,
-0.0006248,
0.00011548
],
[
-0.00846091,
0.00046404,
0.00198234
],
[
0.00115628,
-0.00202124,
0.00072967
],
[
-0.81311019,
-1.41854221,
-0.02957353
],
[
0.61875768,
-0.18908447,
-0.40954721
],
[
0.00306388,
0.00097759,
-0.00162197
],
[
0.00314809,
0.00051831,
-0.00207341
],
[
-0.00111918,
0.00169745,
-0.00046143
],
[
-0.04267561,
0.01909622,
0.04167474
],
[
-0.00283639,
0.00199271,
0.00111235
],
[
0.001489,
0.0005359,
-0.0000467
],
[
-0.00406687,
0.00229712,
0.00017095
],
[
-0.00134364,
0.00523976,
-0.00025539
],
[
-0.00143434,
-0.0002945,
0.00070233
],
[
-0.00193456,
0.00123245,
0.00186501
],
[
-0.00184431,
0.00127769,
-0.00035413
],
[
-0.00309771,
-0.00026746,
-0.00085987
]
]
| null | []
| null | null | null | -17,661.210501 | null | 0.290739 | 2.645964 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:46:07 | 13038779590639924357095764072646431534268015399373973207242849368999879076354648270549953171314721835452834375389310833382387078676870721807577632351832701 | PO_1303877959063992435709576 | {"dihedrals": [95.0, 180.0, 245.0], "hash": "8432825496046108579795513142055712034203590579969626158273980149863057118039207629725393207153248656560840002160842279660172762838680547225066514499767567", "id": "MD_8432825496046108579795513"} | MD_8432825496046108579795513 | null | [
"test_dih_beta180_540"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4937875941609198523364346322870021836429776790529126222589182665538248213768345977898636825615414824747346550235173405463580102821719935665223650551049668 | CO_4937875941609198523364346 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.53980173,
2.03242593,
0.13915207
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.5769901,
2.77587835,
-0.44243173
],
[
1.44399409,
1.90101453,
1.21289606
],
[
0.72709692,
1.64658119,
-2.11182272
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.20543974,
1.05048647,
-2.92292377
],
[
1.71285401,
2.34931198,
-2.6576836
],
[
-1.0881814,
0.83055427,
-2.4882973
],
[
-0.26578304,
1.46320761,
-3.84402715
],
[
2.61339332,
2.89124909,
-1.8229695
],
[
3.40869423,
3.4601512,
-2.30190354
],
[
3.33641357,
3.25073284,
0.17015685
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30835428,
-1.14976795,
-0.35130473
],
[
-0.48446895,
-0.70979545,
-1.84777459
],
[
-2.92023669,
-0.36117784,
0.1164818
],
[
-1.97492741,
-2.55855936,
-0.06561702
],
[
-4.10905003,
-0.91526986,
0.58473392
],
[
-2.820314,
0.71597979,
0.02548651
],
[
-4.23652009,
-2.29392186,
0.72504386
],
[
-4.93978109,
-0.26325451,
0.8438627
],
[
-3.16204684,
-3.11642722,
0.39826451
],
[
-5.1649041,
-2.72458443,
1.09151855
],
[
-3.24447279,
-4.19483066,
0.50969067
],
[
-1.13672496,
-3.20937235,
-0.31222073
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2838288314372391388481761559362669668548683250489964207587878837196601344268798010984743470280998153255522690079607816879494966039323264899840052046876161 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00170987,
-0.00011499,
-0.00132486
],
[
-1.70836362,
-1.15948443,
-0.51539364
],
[
0.00039863,
-0.00024255,
0.00006053
],
[
0.00007319,
-0.00381174,
0.00046117
],
[
0.55801936,
0.39108638,
0.48184432
],
[
1.56858155,
2.28409828,
0.09724638
],
[
-0.03330389,
0.37756182,
-0.8619073
],
[
-0.00330735,
0.00048555,
-0.00191724
],
[
-0.12212788,
0.47061517,
-0.20055191
],
[
0.00135832,
-0.00221257,
0.00087818
],
[
-0.00405371,
-0.00011864,
-0.00043767
],
[
-0.00825165,
0.00178115,
-0.00041179
],
[
0.0019374,
-0.00174705,
0.00211484
],
[
-0.53153027,
-2.24598589,
1.3959729
],
[
0.18820431,
0.05012044,
-0.34233355
],
[
0.00436315,
0.00078844,
-0.00343771
],
[
-0.0015422,
-0.00271721,
0.00253059
],
[
-0.00075115,
0.00128908,
-0.00017433
],
[
0.09549379,
-0.16750775,
-0.05540759
],
[
-0.00170016,
-0.00005837,
-0.00019989
],
[
0.00083743,
-0.00048029,
-0.00202071
],
[
-0.00265906,
0.00192355,
0.00093494
],
[
-0.00111139,
0.00347611,
-0.00125481
],
[
-0.00024842,
-0.00088501,
0.00075266
],
[
-0.00123372,
-0.00022008,
0.00205075
],
[
0.00021883,
0.00107406,
0.00152273
],
[
-0.00101136,
0.00128657,
0.000403
]
]
| null | []
| null | null | null | -17,660.930291 | null | 0.39085 | 2.772546 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:27:03 | 3984437321784861431446106096534394959390578740314525631470629908118982140533391772530045977973568244512248142584437583738569147751532577057828889360096430 | PO_3984437321784861431446106 | {"dihedrals": [63.0, 180.0, 203.0], "hash": "12579444181502575907545825081608248962621349892151024068583404280711931721288891216245305852064790097975447542793747449251927853519123007100796434803398765", "id": "MD_1257944418150257590754582"} | MD_1257944418150257590754582 | null | [
"test_dih_beta180_133"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9508435576061942737077504412647034862739924298110172869923459465964281393508868738789319290207814749697872871363357209124143794541071361279330835362638146 | CO_9508435576061942737077504 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92440832,
1.01878773,
-0.74914834
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92028181,
1.91765552,
-1.15921405
],
[
2.17517213,
0.00005764,
-0.46728035
],
[
0.3327007,
2.80061465,
-1.08567208
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.97619377,
3.21245069,
-1.09064987
],
[
1.27924586,
3.65322706,
-1.45938897
],
[
-1.60365467,
2.68654293,
-0.50224777
],
[
-1.10099724,
4.21399664,
-1.09538973
],
[
2.54270226,
3.20465243,
-1.49602447
],
[
3.28783523,
3.93070683,
-1.81733363
],
[
3.96040409,
1.61238023,
-1.2086149
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30982492,
-1.17531019,
-0.39929377
],
[
-0.52716368,
-0.61565493,
-1.86765255
],
[
-2.88305749,
-0.36304252,
0.22187721
],
[
-2.02335448,
-2.56061936,
-0.18158758
],
[
-4.07256643,
-0.91731012,
0.68677512
],
[
-2.76363265,
0.71439533,
0.2052144
],
[
-4.24314931,
-2.29785274,
0.71618778
],
[
-4.87184615,
-0.26318805,
1.02650553
],
[
-3.21064951,
-3.12117935,
0.27767193
],
[
-5.17295723,
-2.72864985,
1.07862155
],
[
-3.32552052,
-4.20208249,
0.29544846
],
[
-1.21969398,
-3.2151679,
-0.51820399
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6579717106082701688589733898642530906752973700861266705867128137545351591319323377424932185740607392712461095981978984120838569141006283131242010268741687 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00042525,
0.00208674,
-0.00063498
],
[
-1.43915042,
-0.4797644,
0.29800269
],
[
0.00092547,
-0.00005085,
0.00092125
],
[
-0.00219249,
-0.00152358,
-0.00012535
],
[
0.18845463,
-0.11587364,
0.07241869
],
[
2.02564236,
1.80483415,
-0.25486837
],
[
-0.06211865,
0.15718548,
-0.02477461
],
[
-0.0027003,
0.00042016,
0.00136551
],
[
-0.00583223,
0.04563789,
-0.02951873
],
[
0.00044835,
-0.00266867,
-0.00026837
],
[
-0.00321975,
0.00086913,
0.00153408
],
[
-0.00552947,
-0.00064986,
0.00363537
],
[
0.00051352,
-0.00064738,
0.00196627
],
[
-1.00555655,
-1.17563986,
0.33512276
],
[
0.13265037,
-0.05034998,
-0.35995601
],
[
0.00282248,
0.00148796,
-0.00200851
],
[
0.00170364,
-0.00056528,
-0.00112538
],
[
-0.00122216,
0.00080466,
0.0009347
],
[
0.18373411,
-0.18987459,
-0.05451563
],
[
-0.00181494,
0.0002452,
0.0017344
],
[
-0.00033436,
-0.00056295,
0.00061197
],
[
-0.00247922,
0.00130335,
0.00228118
],
[
-0.00055135,
0.00309863,
0.00187564
],
[
-0.00061988,
-0.00089524,
0.00090438
],
[
-0.000838,
-0.00034113,
0.00222951
],
[
-0.00120151,
0.0006858,
0.00134417
],
[
-0.0019589,
0.00074826,
0.00091336
]
]
| null | []
| null | null | null | -17,661.209098 | null | 0.259987 | 2.724997 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:36:11 | 1832324852603332114406763009659420136365430217491204785302653712270729155385631988725004437090426077443145678544180620462315944317657148366660515464701334 | PO_1832324852603332114406763 | {"dihedrals": [139.0, 180.0, 197.0], "hash": "6678042057051120204235522993272713353048560376956376425640206215630318847831863676952923989893975226704796822238838334348616200637702122736975283889348161", "id": "MD_6678042057051120204235522"} | MD_6678042057051120204235522 | null | [
"test_dih_beta180_1082"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 11393043984564610954472643586792459062755102219370380924153972038423050564211987941556230197151987358024385822505561130577710031345484492146049235568375848 | CO_1139304398456461095447264 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.49682736,
2.09714055,
0.13884864
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.54078343,
2.82817891,
-0.44603634
],
[
1.3648982,
2.02298971,
1.21424742
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11448902,
0.91105401,
-2.9245616
],
[
1.76851709,
2.261115,
-2.66343845
],
[
-1.0085305,
0.69727797,
-2.5104447
],
[
-0.15189565,
1.28347639,
-3.86443534
],
[
2.62709145,
2.86714652,
-1.82869672
],
[
3.42920463,
3.42446807,
-2.30973344
],
[
3.26821505,
3.35132074,
0.16604279
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30575158,
-1.14230625,
-0.33272783
],
[
-0.47319588,
-0.74877442,
-1.8371544
],
[
-2.62426053,
-0.48063063,
0.70425225
],
[
-2.25639729,
-2.44951609,
-0.60899597
],
[
-3.79473787,
-1.04219586,
1.20915075
],
[
-2.31632836,
0.50942317,
1.02152795
],
[
-4.19903807,
-2.31180986,
0.8094918
],
[
-4.39369389,
-0.48012738,
1.92176026
],
[
-3.42140345,
-3.01725402,
-0.10434747
],
[
-5.11272271,
-2.74804755,
1.2051855
],
[
-3.7225151,
-4.01006074,
-0.42961992
],
[
-1.65819073,
-3.01014915,
-1.32746877
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 104075285309603231176718534385581857429884743271542193716534307216138342210577503695866054476931999584193126069673582119554823373801862346288702344914210 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00162128,
-0.0002322,
-0.00098585
],
[
-1.67399271,
-1.23757768,
-0.50877182
],
[
0.00006803,
-0.00016313,
0.00026727
],
[
0.00059948,
-0.00346146,
0.00060833
],
[
0.56812872,
0.44254917,
0.53492958
],
[
1.59412663,
2.31968777,
-0.16277848
],
[
-0.02232971,
0.48902725,
-1.08014558
],
[
-0.00295962,
0.00049441,
-0.00193001
],
[
-0.12187383,
0.60277535,
-0.3183604
],
[
0.00106325,
-0.00175873,
0.0003453
],
[
-0.00372254,
0.00031524,
-0.00041995
],
[
-0.00774189,
0.00223305,
-0.00071983
],
[
0.0015727,
-0.00128417,
0.0020615
],
[
-0.57181641,
-2.49333208,
1.8260198
],
[
0.12623231,
0.07527573,
-0.09372827
],
[
0.0038869,
0.00046705,
-0.00222959
],
[
-0.00099269,
-0.00285775,
0.00356665
],
[
-0.00034951,
0.00074761,
0.00096751
],
[
0.11226041,
-0.19551498,
-0.20645296
],
[
-0.00099951,
-0.00051649,
0.00113423
],
[
0.00038198,
-0.00060256,
-0.00031797
],
[
-0.00167275,
0.00118859,
0.00242241
],
[
0.00044459,
0.00250115,
0.0023545
],
[
-0.00022423,
-0.00114469,
-0.00018519
],
[
-0.00123493,
-0.00062368,
0.00121418
],
[
0.00009949,
0.00059624,
0.00044997
],
[
-0.00057545,
0.00121099,
0.00068469
]
]
| null | []
| null | null | null | -17,660.795519 | null | 0.422658 | 3.142933 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:14:55 | 9884903929409230950930888505703160158412612001992954110074801557057517969842178732369725832815588787424186312783132605147947989273226071975273103312412630 | PO_9884903929409230950930888 | {"dihedrals": [59.0, 180.0, 173.0], "hash": "11766811367381325763868186917076030405373318127404719352496154406096288291793976861680396150312350803964255092575432741422340990905296791473846634126785630", "id": "MD_1176681136738132576386818"} | MD_1176681136738132576386818 | null | [
"test_dih_beta180_78"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 3683450670735743982663246296517786857039344925250241405648610514592233044857331700751279168363044002484694074355966924389361741315870565222229335506137903 | CO_3683450670735743982663246 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92895534,
1.18959746,
-0.3794435
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92234737,
2.06107408,
-0.84806397
],
[
2.17222396,
0.3236598,
0.23120489
],
[
0.31606412,
2.60732463,
-1.49119986
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99313901,
2.83957798,
-1.83014528
],
[
1.25916155,
3.43992466,
-1.92154971
],
[
-1.68339473,
2.41578223,
-1.22977258
],
[
-1.18570878,
3.778399,
-2.14656063
],
[
2.52986693,
3.15279912,
-1.60431042
],
[
3.27428639,
3.8517897,
-1.98289989
],
[
3.96968743,
1.89183807,
-0.62026978
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3262715,
-1.15711092,
-0.40516902
],
[
-0.53649607,
-0.62437312,
-1.86725073
],
[
-2.21331535,
-0.94644875,
1.10948287
],
[
-2.65030731,
-1.97487055,
-1.02170953
],
[
-3.38323855,
-1.50254447,
1.61529372
],
[
-1.58951698,
-0.313904,
1.73549256
],
[
-4.18873626,
-2.30147397,
0.80515689
],
[
-3.66930162,
-1.31242356,
2.64687161
],
[
-3.82023757,
-2.53731021,
-0.51520155
],
[
-5.10293949,
-2.73480845,
1.20293631
],
[
-4.4461628,
-3.15349503,
-1.15598517
],
[
-2.36908132,
-2.15233976,
-2.05833656
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10501368708862907082690082543995878134502100498922218229037983793058812724460842170205445650499284254098497012078024406973818941497550878105351825038688783 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00055363,
0.0008821,
-0.00153314
],
[
-1.50719412,
-0.45919348,
0.14513543
],
[
0.00085702,
0.00026345,
-0.0006289
],
[
-0.00175414,
-0.00259201,
-0.00192894
],
[
0.22351907,
-0.10942812,
0.12252225
],
[
1.72763502,
1.92407206,
0.15686038
],
[
0.0284983,
0.15551448,
-0.114636
],
[
-0.00270922,
0.00042226,
0.0013534
],
[
-0.01324623,
-0.02684887,
-0.00743978
],
[
0.00072943,
-0.00319063,
0.00055207
],
[
-0.00403443,
-0.00060457,
0.00114791
],
[
-0.00651546,
-0.00010088,
0.00345041
],
[
0.00057571,
-0.00183992,
0.00037672
],
[
-0.93393217,
-1.31070184,
0.06721251
],
[
0.51111794,
-0.13294212,
-0.37863514
],
[
0.00283736,
0.00066108,
0.00023633
],
[
0.00411047,
-0.00071614,
-0.00116353
],
[
-0.00008703,
0.00055376,
0.00175724
],
[
-0.0240295,
-0.0338495,
-0.00865599
],
[
-0.00129079,
-0.00079035,
0.00208367
],
[
0.00024505,
-0.00036466,
0.00023081
],
[
-0.001572,
-0.00011118,
0.00368713
],
[
0.00116417,
0.00118102,
0.00297751
],
[
-0.00139678,
-0.00046832,
0.00024769
],
[
-0.00188277,
-0.00043666,
0.00094466
],
[
-0.00068152,
0.00053658,
0.00166695
],
[
-0.00151701,
0.00009246,
0.00217837
]
]
| null | []
| null | null | null | -17,661.243545 | null | 0.260512 | 2.590633 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:13:39 | 13199528865769823664874456164853408823089243199614884326433906654248162855000795472894741696727116165598571093888995434387478019103786483761569438613175236 | PO_1319952886576982366487445 | {"dihedrals": [119.0, 180.0, 137.0], "hash": "13009260603467047190185373171868522609815440843682330319202837054192176029234469956948230161595082542998941608075846316836107438232582985908616215789272361", "id": "MD_1300926060346704719018537"} | MD_1300926060346704719018537 | null | [
"test_dih_beta180_822"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9696417798841791162869345237324252453521170358281451403874003986081539638323370645357946029813488918340971231144807277208674513246520557122369812399813634 | CO_9696417798841791162869345 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.54132681,
2.032718,
0.13744104
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57729331,
2.77773857,
-0.44442326
],
[
1.44700951,
1.90177688,
1.21145923
],
[
0.72709692,
1.64658119,
-2.11182272
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.20543974,
1.05048647,
-2.92292377
],
[
1.71122969,
2.3509003,
-2.65857905
],
[
-1.0881814,
0.83055427,
-2.4882973
],
[
-0.2677968,
1.47025534,
-3.84084555
],
[
2.61200821,
2.89401981,
-1.82479375
],
[
3.4057041,
3.46470485,
-2.3043368
],
[
3.33672475,
3.25313724,
0.16779849
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31542533,
-1.14073199,
-0.35238038
],
[
-0.49195963,
-0.71581074,
-1.84653702
],
[
-2.01335311,
-1.33971427,
1.16115707
],
[
-2.87630838,
-1.53284462,
-1.07525776
],
[
-3.20144828,
-1.85620729,
1.66440313
],
[
-1.21093617,
-1.05143261,
1.83682927
],
[
-4.23192598,
-2.21595001,
0.79583231
],
[
-3.32700319,
-1.98174596,
2.73698294
],
[
-4.06934483,
-2.05282344,
-0.57537766
],
[
-5.15946793,
-2.62298069,
1.19054789
],
[
-4.86927136,
-2.32940706,
-1.25777165
],
[
-2.74880503,
-1.41164759,
-2.15035409
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9920588373331740270636448003669736476251462545027002620617653563003341630595436452786691452364609954625529093642465465122152617547501721953519174294045812 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00124568,
0.00006392,
-0.00090956
],
[
-1.68314958,
-1.1749885,
-0.48147921
],
[
0.00067692,
0.00031293,
-0.00064926
],
[
-0.00068904,
-0.0026616,
-0.0001494
],
[
0.55872313,
0.3883773,
0.49968021
],
[
1.36624745,
2.38918461,
0.23652401
],
[
-0.0456176,
0.37770406,
-0.91744309
],
[
-0.00294042,
0.00014825,
-0.001672
],
[
-0.11653882,
0.49481307,
-0.15998877
],
[
0.00170526,
-0.00219953,
0.00119244
],
[
-0.00445504,
-0.00099324,
0.0001287
],
[
-0.0082393,
0.00059229,
-0.00089971
],
[
0.00183726,
-0.00117485,
0.00154034
],
[
-0.49952142,
-2.50720955,
1.23332305
],
[
0.43741176,
0.10037423,
-0.41626079
],
[
0.00414467,
0.0001608,
-0.00233414
],
[
-0.00090012,
-0.00088834,
0.0026881
],
[
0.00072834,
0.00086793,
0.00156873
],
[
-0.00941937,
-0.06878835,
-0.00858252
],
[
-0.00080179,
0.00066554,
0.00216012
],
[
0.00195103,
0.00029388,
-0.00137027
],
[
-0.00077253,
0.00060002,
0.00374535
],
[
0.00210997,
0.00181315,
0.00342503
],
[
-0.00101887,
0.00014789,
0.00063401
],
[
-0.00219273,
0.00203245,
0.00183885
],
[
-0.00039725,
0.0016559,
0.00177416
],
[
-0.0001276,
-0.00090424,
0.00151561
]
]
| null | []
| null | null | null | -17,660.917085 | null | 0.400762 | 2.838434 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:14:01 | 8673335757624755763458477415652218770484465117990966991526350722208084469660847886607223594048174803287786994342501763392469939731374418117482556521466464 | PO_8673335757624755763458477 | {"dihedrals": [63.0, 180.0, 113.0], "hash": "12993029709975932966823318694993134308726638905669111700990814968496517967195487094635080094425750056529246113892825120409441959393172470078194949053915753", "id": "MD_1299302970997593296682331"} | MD_1299302970997593296682331 | null | [
"test_dih_beta180_118"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 12865224913296801580786210241084589334541124386278950012639949920328453906547559671328739837746691031076133754297727878220944305746178876983496395570632380 | CO_1286522491329680158078621 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.85202559,
1.44213944,
-0.09755416
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.85337443,
2.27389287,
-0.6191243
],
[
2.02128512,
0.80069954,
0.76336974
],
[
0.392173,
2.31289313,
-1.82227102
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.83978742,
2.28479973,
-2.42586253
],
[
1.34064569,
3.10829432,
-2.30743095
],
[
-1.60111366,
1.95414673,
-1.85353908
],
[
-1.03534057,
3.07124518,
-3.02746952
],
[
2.54084668,
3.06950912,
-1.70954201
],
[
3.29511899,
3.72824898,
-2.13756128
],
[
3.84556865,
2.30131511,
-0.18068502
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32279013,
-1.16237829,
-0.40690881
],
[
-0.53354837,
-0.61626417,
-1.86899413
],
[
-2.91563378,
-0.36183023,
0.13169863
],
[
-1.97492741,
-2.55855936,
-0.06561702
],
[
-4.10085757,
-0.91591225,
0.60753744
],
[
-2.8162725,
0.71609532,
0.05283658
],
[
-4.22963971,
-2.29519887,
0.74246972
],
[
-4.92763459,
-0.26363104,
0.87808807
],
[
-3.15915108,
-3.11766613,
0.40466445
],
[
-5.15593235,
-2.72559509,
1.11439973
],
[
-3.24142885,
-4.19632264,
0.51300235
],
[
-1.13942756,
-3.20952049,
-0.32080361
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10036172906599813434398721365009545892490262525597543263810899635525586866382354635271612773263600810940123046562893102280729066514538295820736201996162522 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00064368,
0.00101343,
-0.00125806
],
[
-1.66167561,
-0.6070685,
-0.16949295
],
[
0.00063424,
0.00065321,
-0.00013137
],
[
-0.00083073,
-0.00191611,
-0.00001175
],
[
0.35801744,
-0.02026105,
0.21627102
],
[
1.7779648,
1.94067451,
0.39147308
],
[
0.02588378,
0.09191464,
-0.20032512
],
[
-0.00313432,
0.0009056,
0.00071646
],
[
-0.01196789,
0.02989787,
0.00534288
],
[
0.00079013,
-0.00328963,
0.00103896
],
[
-0.00437166,
-0.00001817,
0.0006926
],
[
-0.00732701,
0.00098165,
0.00263406
],
[
0.00035083,
-0.00111418,
0.00121685
],
[
-0.85987579,
-1.20949509,
0.10982955
],
[
0.28844802,
-0.07250253,
-0.28255305
],
[
0.002711,
0.00079975,
-0.00197168
],
[
0.00279066,
0.00008345,
-0.00169887
],
[
-0.00140045,
0.00123189,
0.00017652
],
[
0.10402638,
-0.1574574,
-0.07712953
],
[
-0.00245102,
-0.00006162,
-0.0000937
],
[
-0.00009144,
-0.00050547,
-0.0009498
],
[
-0.00316145,
0.00169835,
0.00116726
],
[
-0.00152286,
0.00315079,
-0.00135587
],
[
-0.00066004,
-0.000961,
0.00124363
],
[
-0.00112567,
-0.00040879,
0.00204028
],
[
-0.0006888,
0.00102407,
0.00188067
],
[
-0.00197621,
0.00103032,
0.00124796
]
]
| null | []
| null | null | null | -17,661.222237 | null | 0.269176 | 2.660945 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:23:41 | 1388735170004712822716743349936831767965092469036172298884085386741192262484207745266013103284592419713352126535436230738085276814873562799132156991629589 | PO_1388735170004712822716743 | {"dihedrals": [99.0, 180.0, 203.0], "hash": "11855781163460127350936477985837168158731275200474408484485736716305958810710739374482955673596906738696934594454621799652640788146510722143158609320693557", "id": "MD_1185578116346012735093647"} | MD_1185578116346012735093647 | null | [
"test_dih_beta180_583"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8477933019515268333424802986191931857366285962230667170246347533556702499753735164740790390039474845773912240809987687510235695239974917293660660159247939 | CO_8477933019515268333424802 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82928454,
0.9616191,
-1.1438733
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.84273139,
1.87002618,
-1.48966118
],
[
2.00044014,
-0.10776422,
-1.2191397
],
[
0.44007613,
2.86944956,
-0.65460033
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.79099556,
3.35844391,
-0.29657036
],
[
1.40354507,
3.72400812,
-0.96954945
],
[
-1.37151131,
2.73377108,
0.2412851
],
[
-0.79109427,
4.32632026,
-0.01037915
],
[
2.57844205,
3.22088177,
-1.37984282
],
[
3.33968076,
3.95612731,
-1.63532772
],
[
3.80949618,
1.517696,
-1.83424707
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3098906,
-1.17183835,
-0.39250427
],
[
-0.51833834,
-0.61369598,
-1.86800935
],
[
-1.93578477,
-2.55020671,
0.02867707
],
[
-2.94292782,
-0.36622541,
0.02794626
],
[
-3.12097322,
-3.10225043,
0.50600569
],
[
-1.07437248,
-3.19166942,
-0.15118539
],
[
-4.22079868,
-2.28407883,
0.7496757
],
[
-3.18331888,
-4.17116378,
0.69393629
],
[
-4.127566,
-0.9157535,
0.51003004
],
[
-5.14671952,
-2.71122459,
1.12622739
],
[
-4.98308538,
-0.27117836,
0.69691415
],
[
-2.87495465,
0.69920197,
-0.16949622
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3846851280521253257738246588843262293908926424120083501279288160319590816629338827659995966779548163215294911772308940953837884765020331830142793151171238 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00067937,
0.00246251,
-0.00057215
],
[
-1.42966841,
-0.61340706,
0.384896
],
[
0.00073636,
-0.00012086,
-0.00015898
],
[
-0.00286278,
-0.00081238,
0.0010364
],
[
0.14675263,
-0.06420192,
0.01943273
],
[
2.05475586,
1.89005466,
-0.44694006
],
[
-0.09699488,
0.10261495,
0.03770208
],
[
-0.00280363,
0.00055562,
0.0021551
],
[
-0.01264731,
0.03799676,
0.04564107
],
[
0.00005591,
-0.00244287,
-0.00102308
],
[
-0.003111,
0.00033292,
0.00220438
],
[
-0.0057951,
-0.00169146,
0.00353551
],
[
0.00052044,
-0.00130272,
-0.00067692
],
[
-0.98220928,
-1.19201212,
0.37089039
],
[
0.46631478,
-0.13422805,
-0.39863174
],
[
0.00274271,
0.00084555,
-0.00236162
],
[
0.00025982,
0.00008201,
-0.00127633
],
[
0.00066792,
-0.00183359,
0.00116226
],
[
-0.13492404,
-0.00857197,
-0.02745203
],
[
-0.00088947,
-0.00119222,
0.00225327
],
[
0.00049468,
0.00019512,
0.00060582
],
[
0.00008486,
-0.00372858,
0.00217139
],
[
0.00219062,
-0.00294793,
0.00152625
],
[
-0.00115898,
-0.00036293,
0.00116405
],
[
-0.00132872,
-0.00101392,
0.00255983
],
[
0.00019775,
-0.00186103,
0.00092582
],
[
-0.00206009,
-0.00340847,
-0.00076946
]
]
| null | []
| null | null | null | -17,661.277472 | null | 0.266953 | 2.827381 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:35:38 | 12239272962023894987563708461651396538054797137719887820863529086404845053187769010931688298511641389627566172802787856693146161402305412940177044270470702 | PO_1223927296202389498756370 | {"dihedrals": [159.0, 180.0, 29.0], "hash": "2894631766381356078557132358934791154030131910727813111444695143215372228760259561462739459889872601514307283481405745641250598634356880626738385591518877", "id": "MD_2894631766381356078557132"} | MD_2894631766381356078557132 | null | [
"test_dih_beta180_1304"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1604643605107698678343371795405932889098260884235187073363069546892173923005427461049954570801124303354410382112692071265286707330382364554819207573386097 | CO_1604643605107698678343371 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.7737829,
0.97062961,
-1.28308126
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79873995,
1.87626382,
-1.60356983
],
[
1.89420467,
-0.0890806,
-1.48549015
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.67417475,
3.34838092,
0.01484755
],
[
1.48064022,
3.70928485,
-0.77864623
],
[
-1.2417003,
2.68785499,
0.52290602
],
[
-0.61009184,
4.27655943,
0.40604884
],
[
2.60123299,
3.21444415,
-1.32854279
],
[
3.37376158,
3.946572,
-1.55777149
],
[
3.72319084,
1.53046704,
-2.05452498
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31485488,
-1.16725144,
-0.39608512
],
[
-0.52205657,
-0.6114517,
-1.86831319
],
[
-3.05633084,
-0.53281028,
-0.43331018
],
[
-1.81733561,
-2.37199019,
0.50598878
],
[
-4.23592453,
-1.07480709,
0.06439288
],
[
-3.07112696,
0.40286734,
-0.98769036
],
[
-4.20999416,
-2.27068869,
0.78118601
],
[
-5.18070602,
-0.56549446,
-0.1085526
],
[
-2.9994051,
-2.91897616,
1.00184543
],
[
-5.13367268,
-2.6937102,
1.16794359
],
[
-2.97176385,
-3.84882475,
1.56447817
],
[
-0.86925492,
-2.87570761,
0.68557164
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12955432090044709815518789877071051297375190945753366861507318186148868428654150969045100682774626021555528759463507663623616813804072427001475646238182510 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00063713,
0.00229132,
-0.00037482
],
[
-1.42981228,
-0.67238289,
0.42696521
],
[
0.00087654,
0.00026415,
-0.00050287
],
[
-0.00278766,
-0.00071118,
0.00152833
],
[
0.11653572,
-0.03134686,
-0.0020116
],
[
1.91584838,
1.97672165,
-0.40454427
],
[
-0.05945197,
0.09674177,
0.05190438
],
[
-0.0024008,
0.00014965,
0.00235947
],
[
-0.04191428,
0.00787403,
0.02625508
],
[
-0.00008586,
-0.00261747,
-0.00127542
],
[
-0.00310033,
-0.0002393,
0.00246688
],
[
-0.00562882,
-0.00185098,
0.003793
],
[
0.00017405,
-0.00114102,
-0.00126217
],
[
-0.99861991,
-1.27411157,
0.27769258
],
[
0.57308119,
-0.10294141,
-0.37451669
],
[
0.00256747,
0.00085473,
-0.00212447
],
[
0.00074455,
0.00014108,
-0.00139037
],
[
-0.00123936,
0.00149882,
-0.00040067
],
[
-0.04956772,
-0.00628013,
-0.00756305
],
[
-0.00229412,
0.00043483,
0.0005058
],
[
-0.00028089,
0.00029552,
-0.00036999
],
[
-0.00356147,
0.00170827,
0.00025775
],
[
-0.00126064,
0.00327002,
-0.00068784
],
[
-0.00128479,
-0.00013867,
0.00121933
],
[
-0.00203888,
0.00021078,
0.00168545
],
[
-0.00211764,
0.00122494,
0.00047254
],
[
-0.00301761,
0.00007992,
-0.00008157
]
]
| null | []
| null | null | null | -17,661.310727 | null | 0.26493 | 2.782366 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:34:06 | 7722449079820095450086077934404495001012179266147808149735505465177583088110608513469734987570117256461629651045536443375587823047605033742789062772184290 | PO_7722449079820095450086077 | {"dihedrals": [167.0, 180.0, 233.0], "hash": "12652914292006621828150267205861621202515063355669846976852825251576498515905057684378482106923313516399547774536163692886442838323427058948763170541893388", "id": "MD_1265291429200662182815026"} | MD_1265291429200662182815026 | null | [
"test_dih_beta180_1438"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9543224672562350798073768534918526491963362576030247121219314929758739741789039055355517696154794245884271957764417207929689850728642772184741865884931220 | CO_9543224672562350798073768 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.49555932,
2.09930441,
0.13855641
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53894696,
2.83071124,
-0.44701368
],
[
1.36188608,
2.027083,
1.21381032
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11448902,
0.91105401,
-2.9245616
],
[
1.76790018,
2.26129869,
-2.66424575
],
[
-1.0085305,
0.69727797,
-2.5104447
],
[
-0.15183052,
1.28312804,
-3.86461714
],
[
2.62588161,
2.86864379,
-1.82966214
],
[
3.42749739,
3.4266364,
-2.31082058
],
[
3.26532124,
3.35578931,
0.16468628
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30388088,
-1.14735841,
-0.33787479
],
[
-0.47305558,
-0.74108748,
-1.83841701
],
[
-3.02450292,
-0.44216056,
-0.23216112
],
[
-1.86187741,
-2.4806061,
0.28408812
],
[
-4.21073282,
-1.00237256,
0.23137317
],
[
-3.01067419,
0.5852842,
-0.58788793
],
[
-4.22775577,
-2.3082563,
0.71640506
],
[
-5.12641271,
-0.41626823,
0.21594144
],
[
-3.04863672,
-3.04627143,
0.74389688
],
[
-5.15536589,
-2.74532213,
1.07722854
],
[
-3.04886582,
-4.06249596,
1.13054334
],
[
-0.94031078,
-3.05953962,
0.31533037
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2027529940659447652597498014753146316638207538008800080761880593249903187044532313208995498103435415187224321307332630291889723477245936534981619163181050 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00178063,
-0.00033057,
-0.00102885
],
[
-1.71753319,
-1.23004677,
-0.54876367
],
[
0.00076442,
-0.00016586,
0.00015442
],
[
0.00002269,
-0.00434546,
0.00015438
],
[
0.59643794,
0.45714225,
0.54420286
],
[
1.44638717,
2.38002522,
-0.00219735
],
[
-0.03537826,
0.50349122,
-1.10461674
],
[
-0.00299511,
0.00023372,
-0.00247504
],
[
-0.10164732,
0.59899647,
-0.34126762
],
[
0.00170203,
-0.00273101,
0.00004401
],
[
-0.00419432,
-0.00053153,
-0.00038181
],
[
-0.00815192,
0.00121861,
-0.00085353
],
[
0.00244157,
-0.00166143,
0.00254763
],
[
-0.52149603,
-2.61309408,
1.82291685
],
[
0.35005909,
-0.00864872,
-0.34688005
],
[
0.00425378,
0.00094326,
-0.00285433
],
[
-0.00177033,
-0.00372849,
0.00387475
],
[
-0.00018003,
0.00164095,
0.00007548
],
[
-0.00430361,
-0.08925921,
-0.02971972
],
[
-0.00137206,
0.00080425,
0.00076825
],
[
0.00175336,
-0.00013554,
-0.00126797
],
[
-0.00275821,
0.00236854,
0.00127124
],
[
-0.00070833,
0.00409504,
-0.00031994
],
[
-0.0000852,
-0.00016902,
0.00153846
],
[
-0.0013005,
0.0011379,
0.00375982
],
[
-0.00017312,
0.0018927,
0.00178963
],
[
-0.00155511,
0.00085756,
-0.00047117
]
]
| null | []
| null | null | null | -17,660.771778 | null | 0.432883 | 3.228505 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:08:55 | 2064996229792541211529819743280652360769739336481432559381752218053566877466556071451081400468991837156137609743896476781434758484785077031704211460492612 | PO_2064996229792541211529819 | {"dihedrals": [59.0, 180.0, 221.0], "hash": "5030828311096504736210108676286023424049677892064256090969295658507671458094030365609293992331475629692768891252225727359586768085420159754361906876579813", "id": "MD_5030828311096504736210108"} | MD_5030828311096504736210108 | null | [
"test_dih_beta180_86"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1752483413381234258819444768097035826604422264008115190137044684134634641700189572898953537254773335929675940476325656162660441023953880859621170867081563 | CO_1752483413381234258819444 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.49655808,
2.09811561,
0.13847432
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53895799,
2.83137531,
-0.44638506
],
[
1.36516084,
2.02351823,
1.21399781
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11448902,
0.91105401,
-2.9245616
],
[
1.76708491,
2.26311837,
-2.66371165
],
[
-1.0085305,
0.69727797,
-2.5104447
],
[
-0.15223917,
1.28463826,
-3.86412872
],
[
2.6245582,
2.87106458,
-1.82913292
],
[
3.42481979,
3.43102985,
-2.31031543
],
[
3.26538807,
3.3560612,
0.16573797
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30678264,
-1.14063174,
-0.33279473
],
[
-0.47401366,
-0.75036931,
-1.83678096
],
[
-2.47578223,
-0.61626183,
0.89320565
],
[
-2.38746612,
-2.32706125,
-0.78462929
],
[
-3.63275554,
-1.19071253,
1.41182295
],
[
-2.06320041,
0.28045897,
1.34312071
],
[
-4.16954427,
-2.33947437,
0.83699261
],
[
-4.11722951,
-0.73708113,
2.2731821
],
[
-3.54078352,
-2.90854851,
-0.26611747
],
[
-5.07259133,
-2.78671193,
1.24469034
],
[
-3.94954985,
-3.80327782,
-0.72914958
],
[
-1.90517099,
-2.77747632,
-1.6518472
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11944955341171600594926962448455724614999161619695030067125789069954945834334669432772952407645073597714220486638854663204902769934055323265816764669366433 | 1 | ORCA | DFT-ωB97X | null | [
[
-0.00005347,
-0.00105474,
-0.00043037
],
[
-1.66527486,
-1.23500055,
-0.49721291
],
[
0.00184252,
0.00093157,
-0.00139894
],
[
0.00088785,
-0.00146622,
-0.00138466
],
[
0.56321751,
0.45044931,
0.53534673
],
[
1.54399956,
2.35618679,
-0.13155216
],
[
-0.02070727,
0.48969902,
-1.09334197
],
[
-0.00270975,
0.00007402,
0.00267269
],
[
-0.12069727,
0.60217411,
-0.31347472
],
[
0.00110492,
-0.00306608,
0.00704104
],
[
-0.00377121,
-0.0013073,
0.00088826
],
[
-0.00825544,
-0.00065144,
-0.00022614
],
[
-0.00021109,
-0.00322481,
-0.00041881
],
[
-0.60437367,
-2.52225554,
1.77577549
],
[
0.25986729,
-0.01214552,
-0.1010282
],
[
0.00908886,
-0.00367547,
0.00101194
],
[
-0.00060825,
-0.00307824,
-0.00093872
],
[
-0.00269676,
-0.00072932,
0.00093055
],
[
0.05398439,
-0.11973677,
-0.18556082
],
[
-0.00069731,
0.00234026,
0.00145978
],
[
0.00178611,
0.00200762,
-0.00045492
],
[
-0.00142636,
-0.00025534,
-0.00029873
],
[
0.00020836,
0.00332378,
0.00150675
],
[
-0.00188397,
0.00179307,
0.00311224
],
[
-0.00260007,
0.00099154,
0.00039684
],
[
-0.0015379,
-0.00060183,
0.0000691
],
[
0.00151728,
-0.00172195,
-0.00248933
]
]
| null | []
| null | null | null | -17,660.801156 | null | 0.424424 | 3.143313 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:35:46 | 11134961591416883522439869716170869099695715188834938685961729090329190537941040452388718066216777418196278360671734505374741621622557432074877698410757183 | PO_1113496159141688352243986 | {"dihedrals": [59.0, 180.0, 161.0], "hash": "5010717813915476915079955648093735589464434082185706487496096077148021454472434516937847285060712386807041827178586371185804835582951539099108838919224729", "id": "MD_5010717813915476915079955"} | MD_5010717813915476915079955 | null | [
"test_dih_beta180_76"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9750957820055160628581487911739378592609553046763851227212336164261004087822492231662514012905907157954123190601738073663077815764699548474716020246233051 | CO_9750957820055160628581487 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.77418084,
0.97066096,
-1.28222531
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79904224,
1.87638626,
-1.60199083
],
[
1.89487546,
-0.08904255,
-1.48421804
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.67417475,
3.34838092,
0.01484755
],
[
1.48045663,
3.70932814,
-0.77795445
],
[
-1.2417003,
2.68785499,
0.52290602
],
[
-0.61167474,
4.2767965,
0.40576357
],
[
2.60131783,
3.21467018,
-1.32720686
],
[
3.37385167,
3.94682422,
-1.55600463
],
[
3.72383616,
1.53057901,
-2.05216593
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31624668,
-1.16573651,
-0.39567901
],
[
-0.52784918,
-0.61937087,
-1.86773883
],
[
-2.77511303,
-0.39071724,
0.45518068
],
[
-2.13323244,
-2.52851974,
-0.40501035
],
[
-3.9610787,
-0.9435717,
0.93219626
],
[
-2.58047357,
0.66540216,
0.60006319
],
[
-4.23734729,
-2.29336587,
0.74305241
],
[
-4.67500597,
-0.30979611,
1.4525074
],
[
-3.31532655,
-3.0873743,
0.06766553
],
[
-5.16376871,
-2.72259204,
1.11575573
],
[
-3.51413899,
-4.14393847,
-0.09340748
],
[
-1.41926378,
-3.16171734,
-0.93175456
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7540763099143732816719862607572385910552837310897293260664562386058835361022897635495968888942314866324706997451005559934987971849139763864902283294706839 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00072219,
0.00226481,
-0.0006295
],
[
-1.42348213,
-0.66349771,
0.45186002
],
[
0.00015438,
-0.0002605,
-0.00048892
],
[
-0.00245824,
-0.00128852,
0.00080586
],
[
0.12469172,
-0.05741433,
-0.01146079
],
[
2.15937305,
1.83878202,
-0.57969244
],
[
-0.07343004,
0.10223726,
0.06122734
],
[
-0.00266667,
0.00016961,
0.00236497
],
[
-0.01163107,
0.05586814,
0.03108861
],
[
-0.00002408,
-0.0023531,
-0.0010677
],
[
-0.00219564,
0.00034601,
0.0019744
],
[
-0.00513712,
-0.00162672,
0.00339644
],
[
-0.00021998,
-0.00096413,
-0.00145613
],
[
-1.04051449,
-1.05073507,
0.42363627
],
[
0.06489726,
0.00266042,
-0.28268241
],
[
0.00273954,
0.00091376,
-0.00217191
],
[
0.00147411,
0.00000137,
-0.00087591
],
[
-0.00124464,
0.00100657,
0.00135447
],
[
0.21932749,
-0.22911482,
-0.10836395
],
[
-0.00148207,
-0.00129471,
0.00166242
],
[
-0.00047089,
-0.00081664,
0.00067396
],
[
-0.00177256,
0.00241129,
0.00223314
],
[
-0.00030889,
0.00294622,
0.00298204
],
[
-0.00117268,
-0.00117907,
0.00028323
],
[
-0.001613,
-0.00044215,
0.00118416
],
[
-0.00154354,
0.00074427,
0.00106339
],
[
-0.00201203,
0.00063574,
0.00109894
]
]
| null | []
| null | null | null | -17,661.262331 | null | 0.262431 | 2.894832 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:06:58 | 1789693493912609071101191595744937914547489307384514349398506756876319573758813192901900802649801931952471210089630048619862661940521022437969438845215408 | PO_1789693493912609071101191 | {"dihedrals": [167.0, 180.0, 185.0], "hash": "5211402914842865152111771002986936242048886631018500167489844201495829830432775273376303346904808137606145632298974349197880858750102780256593131191293698", "id": "MD_5211402914842865152111771"} | MD_5211402914842865152111771 | null | [
"test_dih_beta180_1430"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4920932551943630683065681338468359168027887324855717192685323134606990295834781482546333665821324972925412862592961570384360559350680623000900851215312374 | CO_4920932551943630683065681 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.85182003,
1.44587208,
-0.09679781
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.85154555,
2.28084036,
-0.61655136
],
[
2.02211157,
0.8057908,
0.76497259
],
[
0.392173,
2.31289313,
-1.82227102
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.83978742,
2.28479973,
-2.42586253
],
[
1.33862597,
3.11131457,
-2.30619724
],
[
-1.60111366,
1.95414673,
-1.85353908
],
[
-1.03503805,
3.07425137,
-3.02378533
],
[
2.538314,
3.07604585,
-1.70688295
],
[
3.29098742,
3.73772476,
-2.13324837
],
[
3.8428202,
2.31161925,
-0.17618398
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32348593,
-1.16010915,
-0.40531697
],
[
-0.53302026,
-0.61431052,
-1.86877318
],
[
-3.07321626,
-0.76252376,
-0.71408812
],
[
-1.8016083,
-2.13591783,
0.79783323
],
[
-4.25429521,
-1.28506031,
-0.19895748
],
[
-3.10656621,
-0.03173273,
-1.52067902
],
[
-4.21018968,
-2.23730504,
0.81833518
],
[
-5.21190627,
-0.95570365,
-0.59433722
],
[
-2.98272055,
-2.66392139,
1.31524462
],
[
-5.13332614,
-2.64835941,
1.21904039
],
[
-2.94299759,
-3.40869669,
2.10627171
],
[
-0.84111486,
-2.46697605,
1.18815259
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12522553376948893833394264095622408164030608218941962841297340181584889713461088262980239060503410975363841951838337276541178810129762172682746702081412163 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00072045,
0.00054504,
-0.00161211
],
[
-1.65787044,
-0.61377474,
-0.16147098
],
[
0.00142246,
0.00001613,
-0.00054005
],
[
-0.00128048,
-0.00245702,
-0.00085464
],
[
0.37139294,
-0.02083165,
0.22890291
],
[
1.54743448,
2.05108042,
0.52285713
],
[
-0.01378817,
0.07346081,
-0.24828463
],
[
-0.00306871,
0.00058472,
0.00047768
],
[
0.00346943,
0.06268439,
0.08228098
],
[
0.00091576,
-0.00333296,
0.00096206
],
[
-0.00433331,
-0.00075172,
0.00013908
],
[
-0.00747264,
-0.00010418,
0.00191529
],
[
0.00101328,
-0.00207618,
0.00053735
],
[
-0.81753177,
-1.43888143,
-0.06858471
],
[
0.64750695,
-0.13247179,
-0.38267526
],
[
0.0025894,
0.00105232,
-0.0011234
],
[
0.00312285,
0.00025728,
-0.00166614
],
[
-0.00119019,
0.00111615,
-0.00097771
],
[
-0.05780356,
0.01693402,
0.03257575
],
[
-0.00256696,
0.00111207,
-0.00003145
],
[
0.00092306,
0.00020927,
-0.00047527
],
[
-0.00389622,
0.00130558,
-0.00060991
],
[
-0.00126599,
0.00359983,
-0.00178351
],
[
-0.00143358,
-0.00032542,
0.00040389
],
[
-0.00204796,
0.00042469,
0.00088175
],
[
-0.00197071,
0.00097947,
-0.00059675
],
[
-0.00299038,
-0.00035509,
-0.00064735
]
]
| null | []
| null | null | null | -17,661.21988 | null | 0.286763 | 2.621996 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:44:31 | 4274474833524167638582686539888629089707893872556134331221491796631088802169727375949788343425016418860897178293174163370224909575105149681700278930115068 | PO_4274474833524167638582686 | {"dihedrals": [99.0, 180.0, 251.0], "hash": "5565872116907590642423335962106526711857224366298389264368842160871347476311211351047022759828137110203777966381035184409592315978168094738789886447689141", "id": "MD_5565872116907590642423335"} | MD_5565872116907590642423335 | null | [
"test_dih_beta180_591"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8301722375579818143734076219986332499756514107749833134135328719389539562521661924934919866557228928086562931407115453792826952087682546272118718194202092 | CO_8301722375579818143734076 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.85423551,
1.44009012,
-0.10179609
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.85572721,
2.2711736,
-0.62431552
],
[
2.02588297,
0.79723764,
0.7577061
],
[
0.392173,
2.31289313,
-1.82227102
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.83978742,
2.28479973,
-2.42586253
],
[
1.3402553,
3.10845987,
-2.30828721
],
[
-1.60111366,
1.95414673,
-1.85353908
],
[
-1.0348982,
3.07478797,
-3.02307769
],
[
2.54161178,
3.06848791,
-1.71286
],
[
3.29558541,
3.72702194,
-2.14183113
],
[
3.84912994,
2.29637825,
-0.18842295
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32805919,
-1.15330737,
-0.40409408
],
[
-0.53656708,
-0.62084234,
-1.86801277
],
[
-2.97454858,
-1.26361229,
-1.01990287
],
[
-1.911658,
-1.60886357,
1.10844439
],
[
-4.16773028,
-1.76982795,
-0.50974971
],
[
-2.92180643,
-0.93322863,
-2.05617473
],
[
-4.23138536,
-2.19678662,
0.81345763
],
[
-5.04664753,
-1.83383509,
-1.14632358
],
[
-3.10062236,
-2.11470825,
1.62351104
],
[
-5.16019577,
-2.59567772,
1.21342505
],
[
-3.14521109,
-2.44844513,
2.65724312
],
[
-1.02850407,
-1.54156949,
1.74119849
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1736875551692601612331279328693371440017707764836358870882243406114502380763937528691913619789318949747543022400718317667344486928491537188078858378152823 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00050308,
0.00109608,
-0.00109693
],
[
-1.62781496,
-0.63276478,
-0.14839292
],
[
0.00093623,
0.00086898,
0.0004997
],
[
-0.00173041,
-0.00183703,
0.00026213
],
[
0.34963725,
-0.02634563,
0.20797324
],
[
1.52061362,
2.05899367,
0.53870809
],
[
0.01076879,
0.08486082,
-0.22801821
],
[
-0.00324395,
0.00105613,
0.00068806
],
[
-0.01735428,
0.02499398,
0.07434538
],
[
0.00071748,
-0.00289569,
0.00113458
],
[
-0.00454445,
0.00036795,
0.00080404
],
[
-0.00769899,
0.0012812,
0.00299181
],
[
0.00045765,
-0.0005426,
0.00197688
],
[
-0.77620645,
-1.50155081,
-0.03611759
],
[
0.52767135,
-0.01337978,
-0.51470172
],
[
0.00190707,
0.0007534,
0.00044151
],
[
0.00434851,
-0.00012426,
-0.00104548
],
[
-0.00143008,
0.00021365,
-0.00115137
],
[
0.03580165,
0.00253771,
0.10558387
],
[
-0.00206385,
0.0002357,
0.00010282
],
[
0.00048463,
0.0004876,
0.0001438
],
[
-0.00379067,
0.00051732,
-0.0015118
],
[
-0.00131195,
0.00139289,
-0.00295949
],
[
-0.001093,
-0.00007708,
0.00075614
],
[
-0.00229021,
0.0007569,
0.0011895
],
[
-0.00120764,
0.00086899,
-0.00099172
],
[
-0.00206642,
-0.00176529,
-0.00161432
]
]
| null | []
| null | null | null | -17,661.234238 | null | 0.284985 | 2.615708 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:20:52 | 8120933205556556388644524110720149943156130304078359211346765238735970078383398589226714940365223856785828696481345231091061678914962995468895452547582661 | PO_8120933205556556388644524 | {"dihedrals": [99.0, 180.0, 281.0], "hash": "8944497155982705692313075328448219327981754073382130354464527886761872143410841324706355166814529855722340854073383785334165116598709904632282099766302535", "id": "MD_8944497155982705692313075"} | MD_8944497155982705692313075 | null | [
"test_dih_beta180_596"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 12605413478824112345442083997923048703105905701487160352695504497612200375816519573066633825048501980734107519990642160925383630004109741081863721412670061 | CO_1260541347882411234544208 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.93494064,
1.14514859,
-0.45056527
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92770669,
2.02240917,
-0.90986712
],
[
2.18517081,
0.24125565,
0.09891002
],
[
0.3118724,
2.65501841,
-1.41457987
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.00361,
2.93050339,
-1.69108034
],
[
1.25446117,
3.4920946,
-1.83517488
],
[
-1.68038166,
2.48661498,
-1.08987624
],
[
-1.18847098,
3.8898295,
-1.94446868
],
[
2.53048086,
3.16321732,
-1.5864279
],
[
3.27428342,
3.86777749,
-1.95553682
],
[
3.97920266,
1.81847329,
-0.73605644
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3167773,
-1.17050267,
-0.40680371
],
[
-0.53283906,
-0.61461077,
-1.86825931
],
[
-2.92313173,
-0.36591364,
0.11687384
],
[
-1.97492741,
-2.55855936,
-0.06561702
],
[
-4.11011589,
-0.92137541,
0.58576905
],
[
-2.83349358,
0.71108132,
0.02368608
],
[
-4.2356043,
-2.30043449,
0.72605269
],
[
-4.94208092,
-0.27065952,
0.84371272
],
[
-3.1605315,
-3.12039685,
0.3978757
],
[
-5.1635089,
-2.73227897,
1.09216197
],
[
-3.24011254,
-4.19908708,
0.50749846
],
[
-1.13629293,
-3.20843617,
-0.31352637
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1392961963514928361485473148456175638806456804950019689245800742681270842421365614372846393323525601684811434322064060582117181060487237545916318623770208 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00039149,
0.00147307,
-0.00083589
],
[
-1.54762738,
-0.44598183,
0.14275236
],
[
0.00084646,
0.00037865,
0.00074974
],
[
-0.00173579,
-0.00213227,
-0.0004481
],
[
0.26029803,
-0.13235204,
0.12549261
],
[
1.90719648,
1.82429942,
0.04043042
],
[
-0.02550477,
0.16717532,
-0.10624756
],
[
-0.0026792,
0.00062108,
0.00142471
],
[
0.01065859,
0.02515455,
-0.03630552
],
[
0.00055911,
-0.00301502,
0.00008185
],
[
-0.00379333,
0.00047639,
0.00136692
],
[
-0.00615056,
0.0002578,
0.00407017
],
[
0.00025589,
-0.00064397,
0.00196366
],
[
-0.96446788,
-1.18650852,
0.19722995
],
[
0.2416661,
-0.09542728,
-0.32695941
],
[
0.00295965,
0.00154792,
-0.00188907
],
[
0.00245142,
-0.00055901,
-0.00146979
],
[
-0.0013769,
0.00099707,
0.00044993
],
[
0.13793477,
-0.16128441,
-0.0498018
],
[
-0.00229933,
0.0002893,
0.0007565
],
[
-0.00021341,
-0.00058801,
-0.00001533
],
[
-0.00293187,
0.0016487,
0.00158583
],
[
-0.00119006,
0.00329022,
0.00019124
],
[
-0.000714,
-0.00078263,
0.00111113
],
[
-0.00107882,
-0.00015968,
0.00188942
],
[
-0.00134612,
0.0010275,
0.00136527
],
[
-0.00210858,
0.00079768,
0.00106079
]
]
| null | []
| null | null | null | -17,661.201729 | null | 0.261087 | 2.639527 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:58:00 | 13038222481634926053958421324516884475114371462962478159880872648092557493732356056180728015624229604425228299552435186719751447168764156549331602939134248 | PO_1303822248163492605395842 | {"dihedrals": [123.0, 180.0, 203.0], "hash": "8901116890306593951586165311282931492356878849492626237328091782758587797884268619081556560597884473585205995189126002703794998188924582949047849764239566", "id": "MD_8901116890306593951586165"} | MD_8901116890306593951586165 | null | [
"test_dih_beta180_883"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 7936663043004556794645978934285822850393172079010024334591319032193117927682923637644557451511091852878133224382821862254413772268083231791005137166233634 | CO_7936663043004556794645978 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.87408772,
1.38538534,
-0.1480689
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.87342568,
2.22504282,
-0.66044012
],
[
2.06387327,
0.69389958,
0.66898236
],
[
0.36981619,
2.37831088,
-1.76410246
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.88347853,
2.40735322,
-2.32199792
],
[
1.31676276,
3.18196569,
-2.2394346
],
[
-1.63033387,
2.05935563,
-1.74095752
],
[
-1.0833531,
3.23062064,
-2.87053452
],
[
2.53728125,
3.08696287,
-1.69174351
],
[
3.28885499,
3.75408518,
-2.1115639
],
[
3.88155884,
2.20820507,
-0.25941503
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3300514,
-1.15228994,
-0.40570376
],
[
-0.53732202,
-0.62504799,
-1.86779788
],
[
-2.27529087,
-0.85352304,
1.07031767
],
[
-2.58632562,
-2.07407844,
-0.97855014
],
[
-3.44223389,
-1.41471567,
1.57834589
],
[
-1.70262398,
-0.14505674,
1.66200552
],
[
-4.18311395,
-2.31180638,
0.81124705
],
[
-3.77636608,
-1.1504257,
2.57870117
],
[
-3.75239995,
-2.64151797,
-0.46980922
],
[
-5.09515498,
-2.74827319,
1.21058105
],
[
-4.32704834,
-3.33516874,
-1.07866324
],
[
-2.25742203,
-2.32633222,
-1.9854559
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13071504042325014246122588720400888515999868538634900984144307242920120339401721450750425131732197846687873280540857304145544852988661135320440515038107791 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00047973,
0.00084965,
-0.00131512
],
[
-1.58766082,
-0.57052417,
-0.06944343
],
[
0.00094212,
0.00053152,
-0.00010007
],
[
-0.00127229,
-0.0022016,
-0.00061699
],
[
0.29690611,
-0.05021877,
0.17745503
],
[
1.66882115,
1.99323825,
0.3618165
],
[
0.04959416,
0.10453361,
-0.17902331
],
[
-0.00305798,
0.00079036,
0.00119393
],
[
-0.01749857,
0.00182111,
0.03804591
],
[
0.00086268,
-0.0031391,
0.0012639
],
[
-0.00448184,
-0.00014196,
0.00106359
],
[
-0.00749461,
0.00096284,
0.00329929
],
[
0.00035314,
-0.00129718,
0.00124024
],
[
-0.87403712,
-1.28611088,
0.02156247
],
[
0.4949568,
-0.14503809,
-0.32247476
],
[
0.00269242,
0.00016548,
-0.00007464
],
[
0.00422793,
-0.00028662,
-0.00124757
],
[
-0.00025005,
0.00059317,
0.00160604
],
[
-0.01732416,
-0.04422724,
-0.04760949
],
[
-0.0012657,
-0.00069358,
0.00211226
],
[
0.00007372,
-0.00035586,
0.00045685
],
[
-0.00176234,
-0.00017348,
0.00341863
],
[
0.00125869,
0.00122806,
0.00284796
],
[
-0.00124574,
-0.00062439,
0.00023373
],
[
-0.00181523,
-0.00062353,
0.0008876
],
[
-0.00062433,
0.00055924,
0.00123234
],
[
-0.00137787,
0.00038315,
0.00216911
]
]
| null | []
| null | null | null | -17,661.252432 | null | 0.266745 | 2.624666 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:11:22 | 1800848432947371461626302144640475650547319450304196704284349964808202007056114564611847205117790438015969170891457963578338309621423368599637689992873843 | PO_1800848432947371461626302 | {"dihedrals": [103.0, 180.0, 143.0], "hash": "13126005778351021508198341603545961196748279119542889734664862941901724658231443240884489354612038549382838024980241773921678190894089473062906463721567859", "id": "MD_1312600577835102150819834"} | MD_1312600577835102150819834 | null | [
"test_dih_beta180_623"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8115502456932994546051546073213604597580245048082495048831619169559338362827627271512851613645947121996971836928604262513713115666050429323090008874582820 | CO_8115502456932994546051546 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.54118784,
2.03288214,
0.13752477
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.57721054,
2.7777388,
-0.44452871
],
[
1.44633506,
1.90203498,
1.21152148
],
[
0.72709692,
1.64658119,
-2.11182272
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.20543974,
1.05048647,
-2.92292377
],
[
1.71126053,
2.35070467,
-2.65886622
],
[
-1.0881814,
0.83055427,
-2.4882973
],
[
-0.26703278,
1.46914928,
-3.84154474
],
[
2.61206742,
2.89384293,
-1.82497526
],
[
3.40590727,
3.46443036,
-2.30450568
],
[
3.33665776,
3.25332981,
0.16766396
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3129005,
-1.14345882,
-0.35243697
],
[
-0.49186689,
-0.71286835,
-1.84666717
],
[
-2.97025247,
-1.29053258,
-1.02335428
],
[
-1.911658,
-1.60886357,
1.10844439
],
[
-4.15841289,
-1.81165909,
-0.51646201
],
[
-2.92196516,
-0.9754388,
-2.06513291
],
[
-4.22139903,
-2.23264983,
0.80841826
],
[
-5.0328731,
-1.89337331,
-1.15712445
],
[
-3.09431059,
-2.13101584,
1.62142765
],
[
-5.14557937,
-2.64384545,
1.20658624
],
[
-3.13663555,
-2.46360276,
2.65558267
],
[
-1.0312581,
-1.52767625,
1.74303422
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4805258394025607750264991012390155345980292056488610151425795070205445460930618891038608205710367086241079617265955251214917550714097772537036580944822447 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00022003,
-0.00054993,
-0.00105028
],
[
-1.69565111,
-1.17746114,
-0.49203912
],
[
0.00191738,
0.00148495,
-0.00181917
],
[
0.00018011,
-0.00191354,
-0.00145385
],
[
0.56832295,
0.39282713,
0.49977166
],
[
1.35189841,
2.39291958,
0.25290837
],
[
-0.04900431,
0.38306093,
-0.93035563
],
[
-0.0033375,
-0.00023206,
0.00240378
],
[
-0.1025981,
0.50650818,
-0.16363349
],
[
0.00150338,
-0.00357785,
0.00714749
],
[
-0.00440616,
-0.00137138,
0.00074411
],
[
-0.00951504,
-0.00032558,
-0.00031611
],
[
0.00012086,
-0.00222007,
-0.00000608
],
[
-0.52955733,
-2.49825746,
1.19965051
],
[
0.46061005,
-0.0183807,
-0.49410094
],
[
0.00881325,
-0.00275544,
0.00100895
],
[
-0.00067012,
-0.00166125,
-0.00248224
],
[
-0.00179035,
-0.00084327,
0.00059706
],
[
0.01039725,
0.03008958,
0.13026087
],
[
-0.00216008,
0.00074682,
-0.00275603
],
[
0.00194832,
0.00104179,
-0.00237813
],
[
-0.00108602,
0.00022785,
0.00134865
],
[
-0.00049874,
0.00095633,
-0.00340632
],
[
-0.0038016,
-0.00008458,
-0.00315035
],
[
-0.00259176,
0.00056079,
0.00060796
],
[
-0.00131617,
0.0002948,
0.00135887
],
[
0.0020524,
-0.00108446,
0.00113945
]
]
| null | []
| null | null | null | -17,660.899203 | null | 0.407026 | 2.821504 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:37:12 | 1702425253276324666726506031072139280247940418202152237546170029582383399509346260985805121770717409261287921212227413998405774791059700527152399613664933 | PO_1702425253276324666726506 | {"dihedrals": [63.0, 180.0, 281.0], "hash": "5758731964577327245832013356480340256835473165905097043869636251386393578812312431010665927066323491532714179536267021580877952637972513002501238124678190", "id": "MD_5758731964577327245832013"} | MD_5758731964577327245832013 | null | [
"test_dih_beta180_146"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 996187560531079083883167511557483346120359078240975742249904681934546672315209719954424876752746356051594382889316401102738481345250622125580996144996693 | CO_9961875605310790838831675 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.6649712,
1.8305081,
0.10517189
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.68532232,
2.60872751,
-0.46114557
],
[
1.67508415,
1.52351995,
1.14713305
],
[
0.59227033,
1.87668486,
-2.06597858
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.45834918,
1.47424887,
-2.85152447
],
[
1.55977269,
2.61511508,
-2.59882725
],
[
-1.30380501,
1.22786802,
-2.36060277
],
[
-0.57970127,
2.01892939,
-3.69354113
],
[
2.5801479,
2.95881041,
-1.79754176
],
[
3.35690791,
3.56144018,
-2.26590219
],
[
3.53700306,
2.93200314,
0.12849045
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32357368,
-1.14757956,
-0.3837664
],
[
-0.51911385,
-0.65059908,
-1.86243962
],
[
-1.92752753,
-1.55306557,
1.12688764
],
[
-2.96283542,
-1.30177387,
-1.02899042
],
[
-3.11984294,
-2.04907012,
1.64258816
],
[
-1.05469,
-1.45017082,
1.76856975
],
[
-4.23842796,
-2.17381541,
0.81982546
],
[
-3.1789406,
-2.34151734,
2.68797736
],
[
-4.15985416,
-1.79862769,
-0.51748318
],
[
-5.16934705,
-2.56507477,
1.22242346
],
[
-5.02865234,
-1.89446018,
-1.16400892
],
[
-2.8988347,
-1.01632393,
-2.07837908
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10710950373885381824084584138223269537512819851516301402047102405569580874785159791616999562545587275725465578499401827030014872990923114980012221812126357 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00115925,
0.00024237,
-0.00154603
],
[
-1.68514404,
-0.96423148,
-0.3984221
],
[
0.00102079,
0.00035981,
-0.00020952
],
[
-0.00085754,
-0.00246983,
-0.0000047
],
[
0.485225,
0.21789377,
0.36251416
],
[
1.40291343,
2.26487933,
0.55625254
],
[
-0.02187119,
0.13973061,
-0.49474156
],
[
-0.00335742,
0.00054247,
-0.00077826
],
[
-0.08818984,
0.22743795,
0.0507871
],
[
0.00137357,
-0.00279503,
0.00172
],
[
-0.00460014,
-0.00056814,
-0.00021716
],
[
-0.00853163,
0.000973,
0.00057634
],
[
0.0015433,
-0.00170141,
0.00133492
],
[
-0.5871974,
-1.91967996,
0.33448785
],
[
0.5215058,
0.08592073,
-0.38658867
],
[
0.00317201,
0.00022501,
-0.00231376
],
[
0.00163884,
0.00071451,
0.0003271
],
[
0.00064656,
0.00017556,
0.001814
],
[
-0.01841992,
-0.04848648,
-0.03973907
],
[
-0.00090213,
-0.00002039,
0.00231148
],
[
0.00123965,
-0.00009337,
-0.00096927
],
[
-0.00086419,
-0.00038065,
0.00380695
],
[
0.00222348,
0.00051839,
0.00317606
],
[
-0.00116991,
-0.00016189,
0.00065312
],
[
-0.0019864,
0.00140792,
0.00180348
],
[
-0.0002128,
0.0011359,
0.00207924
],
[
-0.00035712,
-0.0015687,
0.00188573
]
]
| null | []
| null | null | null | -17,661.147638 | null | 0.33051 | 2.721628 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:02:51 | 11487695846573998270029012692217558275970945130588085052140882404574723174344251063879443735367416031410517211708754331368763757724915696651046433366333283 | PO_1148769584657399827002901 | {"dihedrals": [75.0, 180.0, 101.0], "hash": "5964557723418870977675030165472046934506899501995358610412185042145546955420007996438306855833220378141585036307298214913871410984476494030710920877515512", "id": "MD_5964557723418870977675030"} | MD_5964557723418870977675030 | null | [
"test_dih_beta180_266"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9824769164444502248720293102063814116674240906822078033944285127958011073527589625296360742237912146465096763553787590897978697605053530758650578192496613 | CO_9824769164444502248720293 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.90710671,
1.28094988,
-0.25659615
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.90201457,
2.1381665,
-0.74784179
],
[
2.12748102,
0.49734743,
0.46391578
],
[
0.33564747,
2.49993334,
-1.6350588
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.95164554,
2.63616322,
-2.09020336
],
[
1.27892732,
3.31975432,
-2.0883968
],
[
-1.6698049,
2.25136982,
-1.49633103
],
[
-1.15410142,
3.52406817,
-2.5252465
],
[
2.53056348,
3.12249932,
-1.6489882
],
[
3.27756113,
3.80701356,
-2.04833495
],
[
3.93437996,
2.04125136,
-0.42805222
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32187963,
-1.16550663,
-0.40988014
],
[
-0.53561846,
-0.61439716,
-1.86879008
],
[
-1.94792142,
-2.55492583,
-0.00371844
],
[
-2.94292782,
-0.36622541,
0.02794626
],
[
-3.14264003,
-3.11083626,
0.44403466
],
[
-1.08830406,
-3.1972213,
-0.1889992
],
[
-4.24239751,
-2.29245169,
0.68764527
],
[
-3.21337762,
-4.18333899,
0.60721965
],
[
-4.13750948,
-0.91975086,
0.4809876
],
[
-5.17639036,
-2.72251252,
1.04020776
],
[
-4.99114808,
-0.27422909,
0.67343044
],
[
-2.86336583,
0.70636341,
-0.11511276
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2270972425197840783352650610701754811664113404680174791826784923377914726728145356701785496701411485755306214629215257086369787082123939537837351449527142 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00041159,
0.00100359,
-0.00126654
],
[
-1.62160813,
-0.4930713,
-0.0109119
],
[
0.0010005,
0.00014645,
-0.00008807
],
[
-0.00130806,
-0.00199096,
-0.00076493
],
[
0.3152437,
-0.09355725,
0.17808473
],
[
1.83540776,
1.88021517,
0.24918436
],
[
-0.00048876,
0.13501626,
-0.16369853
],
[
-0.00286746,
0.00083093,
0.00087915
],
[
0.01365469,
0.02379663,
-0.02300654
],
[
0.00055065,
-0.00263478,
0.00076305
],
[
-0.00425321,
-0.00019044,
0.00066534
],
[
-0.00680203,
0.00004295,
0.00295275
],
[
0.00047828,
-0.00135593,
0.00092162
],
[
-0.87652203,
-1.20992907,
0.15407291
],
[
0.47668695,
-0.17708118,
-0.48268375
],
[
0.00278086,
0.0009569,
-0.0017012
],
[
0.00228318,
-0.00007674,
-0.00171432
],
[
0.00027705,
-0.00164133,
0.00061575
],
[
-0.13310988,
-0.04789705,
0.08476446
],
[
-0.00091173,
-0.00167578,
0.00171831
],
[
0.00038783,
0.00039651,
0.00044428
],
[
-0.00087789,
-0.00346248,
0.00174333
],
[
0.00222728,
-0.00250964,
0.00212916
],
[
-0.00101914,
-0.00026795,
0.00085525
],
[
-0.00132657,
-0.00065143,
0.00263784
],
[
0.00058372,
-0.00129359,
0.00101161
],
[
-0.00087915,
-0.00311849,
0.00239187
]
]
| null | []
| null | null | null | -17,661.206419 | null | 0.273266 | 2.639323 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:27:27 | 12755596635470652783456584343829806093114971397010312546914765786215344600566872426019334542220272193440829856362486064040968056611095045410928032124116916 | PO_1275559663547065278345658 | {"dihedrals": [111.0, 180.0, 29.0], "hash": "5700540725410335536622842381307120954406636184430409426782531503141333788899518770884334665320761030327925057843497037756661795051606366251784910223036953", "id": "MD_5700540725410335536622842"} | MD_5700540725410335536622842 | null | [
"test_dih_beta180_704"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10372621151492539959145636275883194796334681389463888773279561230387309763017371343431000224394339179259727051481320362897158464108113238634570281859194251 | CO_1037262115149253995914563 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.5789238,
1.9732575,
0.13355082
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.60703544,
2.73317111,
-0.44281851
],
[
1.51894276,
1.78737279,
1.20202817
],
[
0.68010901,
1.72318507,
-2.10250216
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.29334938,
1.19128763,
-2.9101545
],
[
1.65732092,
2.44107298,
-2.64447666
],
[
-1.16418772,
0.96384377,
-2.45582747
],
[
-0.37780111,
1.65318298,
-3.80513486
],
[
2.59615936,
2.92286171,
-1.81530101
],
[
3.38305215,
3.50570959,
-2.29138347
],
[
3.39391789,
3.16455864,
0.16718814
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31886678,
-1.14364652,
-0.36374328
],
[
-0.5004915,
-0.69022326,
-1.85392464
],
[
-2.28017045,
-0.85348962,
1.06939985
],
[
-2.58632562,
-2.07407844,
-0.97855014
],
[
-3.44533838,
-1.41789751,
1.57673675
],
[
-1.71076334,
-0.14292343,
1.66152026
],
[
-4.18329662,
-2.31814914,
0.80985507
],
[
-3.78107749,
-1.15420992,
2.57671884
],
[
-3.75113265,
-2.64608538,
-0.47065332
],
[
-5.09346219,
-2.75829902,
1.20942017
],
[
-4.32254016,
-3.34233099,
-1.07965614
],
[
-2.25489005,
-2.32945336,
-1.98430466
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 204695645052602289155939123784820061536838074636684691521173481672599748034636843744806462744279485709376407055600790869934318047787465200111845269370460 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00171961,
-0.00236147,
0.00200552
],
[
-1.67771937,
-1.06949391,
-0.43446188
],
[
0.00272984,
-0.00133483,
0.00021686
],
[
0.00011783,
-0.00634726,
-0.00048501
],
[
0.51325695,
0.32400053,
0.44351375
],
[
1.50393072,
2.31259021,
0.25493559
],
[
-0.02589392,
0.26911786,
-0.70678841
],
[
-0.00303294,
0.00130835,
-0.00484604
],
[
-0.1196115,
0.36208258,
-0.07030448
],
[
0.002578,
-0.00307169,
-0.00601982
],
[
-0.00406244,
-0.00018966,
-0.00145454
],
[
-0.00798349,
0.00257268,
-0.00152342
],
[
0.0050458,
-0.0041309,
0.00211245
],
[
-0.5992568,
-2.06924289,
0.90126658
],
[
0.41036407,
-0.06290149,
-0.32556152
],
[
-0.00005907,
0.00347738,
-0.00602252
],
[
-0.00006736,
-0.0006992,
0.00591159
],
[
-0.00033683,
-0.00059929,
-0.00089289
],
[
-0.00136149,
-0.06266206,
-0.06294125
],
[
0.00042397,
0.00094751,
0.00131803
],
[
0.00144025,
-0.00058985,
-0.00102645
],
[
-0.00087408,
0.00072897,
0.00138011
],
[
0.00186982,
0.00163861,
0.00329792
],
[
0.00057845,
0.0014036,
0.00083647
],
[
-0.0025815,
0.00075344,
0.00074291
],
[
-0.00039222,
0.00179474,
0.00024384
],
[
-0.00082228,
0.00120804,
0.0045466
]
]
| null | []
| null | null | null | -17,661.051008 | null | 0.360559 | 2.770356 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:39:04 | 9544364985740041081798863729220876502741914176563194432829261153770238505755081263099395962065647667503771960699859390094026325601735548238790820762213220 | PO_9544364985740041081798863 | {"dihedrals": [67.0, 180.0, 143.0], "hash": "5663999410140012851685574538265587758520383479595495130215161131567733923788619473129508887810357915092521904941346060023443895911746239643713927655726757", "id": "MD_5663999410140012851685574"} | MD_5663999410140012851685574 | null | [
"test_dih_beta180_173"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9866884578431455957904352419161354672028861134650329553594007558146981034468332754463358405387034004060797072408429120885385399950616484620048078745435470 | CO_9866884578431455957904352 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.70224361,
1.76346609,
0.08389117
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.71816821,
2.55213685,
-0.47593425
],
[
1.74372452,
1.39845241,
1.10626172
],
[
0.5518475,
1.95283294,
-2.03895351
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.53463549,
1.61503038,
-2.80594933
],
[
1.51455857,
2.70239523,
-2.56535302
],
[
-1.36673578,
1.35731646,
-2.29831184
],
[
-0.67292072,
2.2021181,
-3.61596787
],
[
2.57088433,
2.97997954,
-1.78539312
],
[
3.34252522,
3.59329722,
-2.24838503
],
[
3.5976799,
2.8248406,
0.09818808
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32393988,
-1.15087007,
-0.39067377
],
[
-0.52501336,
-0.63709878,
-1.86500832
],
[
-3.00421606,
-1.16779194,
-0.98125283
],
[
-1.87680972,
-1.72250731,
1.06758741
],
[
-4.19313706,
-1.68254665,
-0.47109992
],
[
-2.97806056,
-0.76241033,
-1.9920301
],
[
-4.22247527,
-2.21929442,
0.81317565
],
[
-5.09501475,
-1.67100003,
-1.07792803
],
[
-3.0616548,
-2.23886627,
1.58290642
],
[
-5.1478704,
-2.62681759,
1.21231198
],
[
-3.07873637,
-2.66153309,
2.58443332
],
[
-0.96918763,
-1.73711079,
1.66822464
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2677637282517716611935729181451131042632597545273581069833102257641234579992877692762927378358412693799473768109146691460189875753111951365335452237860663 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00124559,
0.00031215,
-0.00169972
],
[
-1.68821168,
-0.89737285,
-0.36682992
],
[
0.00100451,
0.00008514,
-0.00035035
],
[
-0.00082291,
-0.00272433,
0.00008835
],
[
0.46590432,
0.1706954,
0.33250151
],
[
1.42791588,
2.23197978,
0.60339589
],
[
-0.01548657,
0.08936709,
-0.41697125
],
[
-0.0034904,
0.00059558,
-0.00072744
],
[
-0.06865759,
0.18082296,
0.07818969
],
[
0.00131652,
-0.00303214,
0.00151147
],
[
-0.0045485,
-0.00054356,
-0.00027924
],
[
-0.00837152,
0.00088717,
0.00087705
],
[
0.00159428,
-0.00202542,
0.00123944
],
[
-0.65521273,
-1.74685837,
0.1771874
],
[
0.54564856,
-0.04741944,
-0.49884303
],
[
0.00248007,
0.00041988,
-0.00109626
],
[
0.00331667,
0.00014083,
-0.00026737
],
[
-0.00128527,
0.00056379,
-0.00134469
],
[
0.0093285,
0.01683382,
0.09818912
],
[
-0.00219418,
0.00091777,
0.00013868
],
[
0.00131023,
0.00059411,
0.00005304
],
[
-0.00398425,
0.0015967,
-0.0014736
],
[
-0.00145379,
0.00245711,
-0.00310041
],
[
-0.00124285,
0.00012021,
0.00079566
],
[
-0.00254571,
0.00173398,
0.00135496
],
[
-0.00143965,
0.00147847,
-0.00086368
],
[
-0.00211754,
-0.00162581,
-0.00167529
]
]
| null | []
| null | null | null | -17,661.176852 | null | 0.321182 | 2.717492 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:13:31 | 7709024475609835999970894248987002055025954469822364079185371933949946386353890357934954711388697812144206184377725598866032392325947764973305588718440152 | PO_7709024475609835999970894 | {"dihedrals": [79.0, 180.0, 275.0], "hash": "11048770910838024008056120921635461225074157402426461531053375638792265754469011484587947703025844652415156108699212862468044322246610268500348993417741901", "id": "MD_1104877091083802400805612"} | MD_1104877091083802400805612 | null | [
"test_dih_beta180_345"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 7307467542100118731531800221556855842635392501671869420910588234317297221390674830899386747151021283797367152109592102697391370760754605724945375772993768 | CO_7307467542100118731531800 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.58232149,
1.96844653,
0.132585
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.61163009,
2.7262,
-0.4450031
],
[
1.52309103,
1.78023404,
1.20059421
],
[
0.68010901,
1.72318507,
-2.10250216
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.29334938,
1.19128763,
-2.9101545
],
[
1.65737144,
2.43997516,
-2.64567075
],
[
-1.16418772,
0.96384377,
-2.45582747
],
[
-0.37636228,
1.65138052,
-3.80638421
],
[
2.5985621,
2.91882641,
-1.81706583
],
[
3.38560944,
3.50128368,
-2.29351471
],
[
3.40158537,
3.15357685,
0.16400188
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31414075,
-1.14965311,
-0.36550105
],
[
-0.50043104,
-0.68125566,
-1.85442898
],
[
-3.05552548,
-0.95541258,
-0.86102198
],
[
-1.82584849,
-1.93979964,
0.9526601
],
[
-4.23900648,
-1.47444528,
-0.34560168
],
[
-3.08050387,
-0.37564769,
-1.78300021
],
[
-4.21544268,
-2.23156501,
0.82358742
],
[
-5.18016258,
-1.29422418,
-0.85892331
],
[
-3.00635077,
-2.46449192,
1.47237387
],
[
-5.13830606,
-2.64235404,
1.22521303
],
[
-2.98114967,
-3.05760987,
2.38319454
],
[
-0.88062037,
-2.12089153,
1.46090733
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3507574151571101030978481985149672110906805263449281855786556240430548799970615829184732454769287600595785246650385488588114096010809447984549066175639794 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0014591,
2.9e-7,
-0.0015802
],
[
-1.7122725,
-1.09903211,
-0.47793905
],
[
0.0011303,
-0.00016485,
0.00002344
],
[
-0.00052912,
-0.00303321,
0.00014805
],
[
0.54635269,
0.3392866,
0.45531549
],
[
1.36972599,
2.34744748,
0.38226236
],
[
-0.04811269,
0.28305134,
-0.75108854
],
[
-0.00317267,
0.00009689,
-0.00168761
],
[
-0.07840357,
0.39733942,
-0.07292054
],
[
0.00179564,
-0.00258393,
0.00095678
],
[
-0.00417271,
-0.00102186,
-0.0008759
],
[
-0.00825697,
0.0002137,
-0.00059642
],
[
0.00242335,
-0.00206124,
0.00134055
],
[
-0.56420269,
-2.2309491,
0.79733986
],
[
0.51369563,
-0.0307082,
-0.38651029
],
[
0.0036811,
0.00076499,
-0.00284187
],
[
-0.00049861,
-0.00069257,
0.00173586
],
[
-0.0005776,
0.00122,
-0.00131078
],
[
-0.00950857,
-0.0079335,
0.06437171
],
[
-0.00196722,
0.00130934,
-0.00047144
],
[
0.00265209,
0.00046199,
-0.00053003
],
[
-0.00347907,
0.00168945,
-0.0013665
],
[
-0.00115134,
0.00312573,
-0.00309263
],
[
-0.00096114,
-0.00004525,
0.00046257
],
[
-0.00210788,
0.00157673,
0.00086032
],
[
-0.0015749,
0.00163132,
-0.00059599
],
[
-0.00196663,
-0.00098947,
-0.00140921
]
]
| null | []
| null | null | null | -17,660.991848 | null | 0.371973 | 2.744592 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:12:22 | 12846769816951732126077556797362071233768127658371665212270330142275887862379107500487505264666532341752030912039018618096444744684981582807855589409692020 | PO_1284676981695173212607755 | {"dihedrals": [67.0, 180.0, 263.0], "hash": "7606413549006441519216155492953555504762234022791921987686275122299542558687548752295154116221986152182957591090674103695785837768046976239619453023921", "id": "MD_7606413549006441519216155"} | MD_7606413549006441519216155 | null | [
"test_dih_beta180_193"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9602233232427502125940710247665413113243654682949551291599905141233885780355075208706552587590805247066276735455337208327959807579451637847590284250450427 | CO_9602233232427502125940710 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92890682,
1.19026356,
-0.37871502
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92216404,
2.06246548,
-0.84631457
],
[
2.17222911,
0.32446933,
0.23212835
],
[
0.31606412,
2.60732463,
-1.49119986
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99313901,
2.83957798,
-1.83014528
],
[
1.25898251,
3.44053011,
-1.92078145
],
[
-1.68339473,
2.41578223,
-1.22977258
],
[
-1.18554547,
3.77872555,
-2.14572327
],
[
2.52963161,
3.15411186,
-1.60261314
],
[
3.27391196,
3.85377835,
-1.98024882
],
[
3.96940946,
1.89395781,
-0.61751608
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32658774,
-1.1566244,
-0.4052375
],
[
-0.5367274,
-0.62415255,
-1.86723463
],
[
-2.15657989,
-1.03995587,
1.13720787
],
[
-2.71195465,
-1.86997034,
-1.05323961
],
[
-3.33134672,
-1.58716839,
1.64067733
],
[
-1.4841561,
-0.48667598,
1.78809429
],
[
-4.19862526,
-2.28263873,
0.79890904
],
[
-3.57335074,
-1.47185049,
2.69434289
],
[
-3.88768818,
-2.42344703,
-0.5493985
],
[
-5.11642663,
-2.70987082,
1.19502901
],
[
-4.5623922,
-2.95839088,
-1.21321527
],
[
-2.47398925,
-1.97240422,
-2.11047828
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8969537677200635152789468015128917450278129382939455661076318064586227155515391121176190236041805071829833863524924061326522208145052616973323942409055490 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00047332,
0.00082743,
-0.00170498
],
[
-1.50823631,
-0.45976689,
0.14670516
],
[
0.00111484,
-0.00006872,
-0.00080524
],
[
-0.00184064,
-0.00269095,
-0.0021206
],
[
0.22563585,
-0.10761296,
0.12570032
],
[
1.7015619,
1.93110149,
0.18291029
],
[
0.02588238,
0.15603326,
-0.11905654
],
[
-0.00271239,
0.00029295,
0.00126138
],
[
-0.01196585,
-0.02785791,
-0.00497597
],
[
0.00072182,
-0.0032482,
0.00046111
],
[
-0.00405665,
-0.00062925,
0.00073228
],
[
-0.00662158,
-0.00044723,
0.00305396
],
[
0.00058736,
-0.00210168,
-0.00007727
],
[
-0.91598144,
-1.34844707,
0.06085975
],
[
0.51878998,
-0.1025116,
-0.42762426
],
[
0.00288713,
0.00068841,
0.00026079
],
[
0.00408143,
-0.00062542,
-0.00119993
],
[
0.0000379,
0.00055021,
0.001733
],
[
-0.02397657,
-0.03312374,
0.01912779
],
[
-0.00119289,
-0.00061307,
0.00225823
],
[
0.00050063,
-0.0002707,
0.00016052
],
[
-0.00154184,
-0.00031291,
0.00369926
],
[
0.00126677,
0.00118696,
0.00294711
],
[
-0.00138125,
-0.00033643,
0.00046462
],
[
-0.00192231,
-0.00026594,
0.00105859
],
[
-0.00067985,
0.00046753,
0.00188261
],
[
-0.00143174,
-0.00021757,
0.00228802
]
]
| null | []
| null | null | null | -17,661.241639 | null | 0.262382 | 2.580295 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:38:04 | 5147037109978161212094945553689114055376122321951803018040375158626099418612778336406438388578535338825576050330117636731875646764903073534185861435239701 | PO_5147037109978161212094945 | {"dihedrals": [119.0, 180.0, 131.0], "hash": "11893011891169992761220414593209458430799524406694814588167483397767537258188551845323838749411121833421335458601111293263776198623223547319192057914452297", "id": "MD_1189301189116999276122041"} | MD_1189301189116999276122041 | null | [
"test_dih_beta180_821"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 2409050742368693760144929262250024829655479559814919529923930341376837967599371578543551055059511521094265806927393200847944172728818371881465135404256749 | CO_2409050742368693760144929 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.20089794,
1.46646321,
-1.95967312
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.32985244,
2.27296872,
-2.16510479
],
[
0.79318146,
0.86212752,
-2.76513841
],
[
1.18666694,
2.25773329,
0.32029907
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.56684985,
2.28242141,
1.54424993
],
[
2.26234541,
3.0115987,
0.12539485
],
[
-0.01873238,
1.48930818,
1.75536135
],
[
1.13622276,
2.63667909,
2.29852223
],
[
2.80973112,
3.0116806,
-1.09880352
],
[
3.69022706,
3.64120905,
-1.21753202
],
[
2.81991179,
2.31000514,
-3.1325168
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3361844,
-1.14974145,
-0.41806027
],
[
-0.56115296,
-0.63751455,
-1.86592811
],
[
-2.63205485,
-0.47147492,
0.68956296
],
[
-2.25639729,
-2.44951609,
-0.60899597
],
[
-3.80647933,
-1.02951464,
1.18956653
],
[
-2.33973475,
0.52912008,
0.98912304
],
[
-4.20758608,
-2.30170089,
0.79587669
],
[
-4.41271198,
-0.46047231,
1.89015553
],
[
-3.42590854,
-3.01255711,
-0.11043254
],
[
-5.12413759,
-2.73480165,
1.18814097
],
[
-3.72706297,
-4.00588316,
-0.43374933
],
[
-1.65412356,
-3.01408632,
-1.32072395
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11381011444651556056531683232968936569338275201620283869634469714111231219480158941039346184748257819056226985222540335454828157457183552592224779171540173 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00040688,
0.00338464,
0.0001985
],
[
-1.100194,
-0.69618204,
0.80818449
],
[
-0.00043401,
0.00174338,
-0.00131748
],
[
-0.00415699,
0.00077851,
0.00041669
],
[
-0.0531212,
0.06654592,
-0.20880175
],
[
1.8317476,
1.88724147,
-0.59848095
],
[
0.09173526,
0.07921296,
0.11676
],
[
-0.0005707,
-0.0023591,
0.00300647
],
[
-0.0028082,
-0.00836918,
0.01803965
],
[
-0.00305452,
0.00070555,
-0.0028176
],
[
-0.00093787,
-0.00210884,
0.00346533
],
[
-0.00246017,
-0.00550997,
0.00485904
],
[
-0.00300606,
0.00228761,
-0.00273422
],
[
-1.11080679,
-1.08658398,
0.08082258
],
[
0.21988467,
-0.04159524,
-0.08004041
],
[
0.0019354,
-0.00073103,
-0.00161836
],
[
0.00397336,
0.00143575,
-0.0009819
],
[
-0.00142536,
0.000863,
0.00120222
],
[
0.1449547,
-0.20452186,
-0.14867183
],
[
-0.00179463,
-0.00051265,
0.0014347
],
[
-0.00049477,
-0.00085861,
0.00073516
],
[
-0.00283628,
0.00131111,
0.00253025
],
[
0.00013393,
0.00251558,
0.00263595
],
[
-0.00117423,
-0.0009452,
-0.00020934
],
[
-0.00239482,
-0.00015933,
-0.00010154
],
[
-0.00162221,
0.00132775,
-0.00012037
],
[
-0.00147898,
0.00108379,
0.00160473
]
]
| null | []
| null | null | null | -17,661.22285 | null | 0.251552 | 2.69725 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:00:51 | 1132342705919660191402388403971046495652846425834173531513011525681165675582581872881509479950760017876011107573714689607575823227937227484945914445048689 | PO_1132342705919660191402388 | {"dihedrals": [223.0, 180.0, 173.0], "hash": "5018128514240181490796669249218718504019411279314621948417266612877498612155881209854122337694410602325259544248742473801361720075592353604014329220593232", "id": "MD_5018128514240181490796669"} | MD_5018128514240181490796669 | null | [
"test_dih_beta180_2128"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8198541283608517566458170390718566953047811709977531231479801913221004579742413847628378648638964192029185386959196854737209128214514793040003097841761817 | CO_8198541283608517566458170 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.05296401,
1.65667006,
-2.00285846
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.20258622,
2.43342931,
-2.20548811
],
[
0.5101122,
1.22119611,
-2.83781619
],
[
1.3439411,
2.04202003,
0.36457347
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.85847627,
1.8891799,
1.63885845
],
[
2.43900382,
2.76929298,
0.16992648
],
[
0.2454224,
1.1018678,
1.78310752
],
[
1.5276538,
2.08042503,
2.36967085
],
[
2.84479379,
2.95301799,
-1.09481627
],
[
3.74540626,
3.55354727,
-1.21361258
],
[
2.58372462,
2.61905779,
-3.20430666
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33742989,
-1.14624983,
-0.41227991
],
[
-0.55220017,
-0.63852479,
-1.86618103
],
[
-2.83124858,
-1.64467379,
-1.07682346
],
[
-2.04891579,
-1.26289746,
1.15961518
],
[
-4.01381898,
-2.18348669,
-0.57411876
],
[
-2.680244,
-1.58170482,
-2.15289336
],
[
-4.21411057,
-2.25954309,
0.80020779
],
[
-4.77951693,
-2.54115696,
-1.25777886
],
[
-3.22755782,
-1.79595986,
1.66842795
],
[
-5.13554874,
-2.67897127,
1.19585861
],
[
-3.37600766,
-1.85342476,
2.74383235
],
[
-1.27842429,
-0.90866386,
1.84252342
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4069378687218617706851504917344968475540910017792373768221203392998537695728371447036072211669898771186401075929470440498956838525183405507770481336006216 | 1 | ORCA | DFT-ωB97X | null | [
[
-0.00167683,
0.00057617,
-0.00190785
],
[
-1.04430365,
-0.77110624,
0.92070017
],
[
0.00097334,
0.00126261,
-0.00105925
],
[
-0.0039685,
0.00032315,
0.001722
],
[
-0.06342526,
0.10717213,
-0.26912975
],
[
1.38351503,
2.05463402,
-0.4068536
],
[
0.20844363,
0.03227243,
0.13393161
],
[
0.00183798,
-0.0017965,
0.00484822
],
[
-0.05567614,
0.06999564,
-0.00398074
],
[
-0.00063021,
0.00485212,
0.00294499
],
[
-0.00039915,
-0.00362097,
0.003403
],
[
-0.00006419,
-0.00647754,
0.00487004
],
[
-0.00152782,
0.00185027,
-0.00338753
],
[
-0.96000721,
-1.36111998,
-0.02119614
],
[
0.48401763,
-0.15071391,
-0.50560758
],
[
-0.00224212,
0.00196757,
-0.00210377
],
[
0.00473296,
0.00119712,
0.00367246
],
[
-0.00090901,
0.00049214,
0.0009544
],
[
0.06589823,
0.01882089,
0.15021277
],
[
-0.00194165,
0.0005925,
-0.00194329
],
[
-0.00003229,
0.00053696,
0.00051936
],
[
-0.00245557,
0.00057609,
-0.00063957
],
[
-0.00134303,
0.00040101,
-0.00391222
],
[
-0.00122196,
0.00029374,
-0.00236938
],
[
-0.00339305,
0.00077186,
0.00030922
],
[
-0.00189928,
0.0003487,
-0.00154166
],
[
-0.00230188,
-0.00410198,
-0.0024559
]
]
| null | []
| null | null | null | -17,661.183002 | null | 0.272489 | 2.510212 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:33:18 | 7092023170272995080405304086547581615583107684954073476911489453362878195290169538460418478727237173791327269693929731842319822926511198492799167086580142 | PO_7092023170272995080405304 | {"dihedrals": [235.0, 180.0, 299.0], "hash": "594299869723251883768008556087209826684802968216073477004208649807905796371429759295950176425282419901918266267205899827213810790935049945844811673877738", "id": "MD_5942998697232518837680085"} | MD_5942998697232518837680085 | null | [
"test_dih_beta180_2299"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 6095624045136311297378793027880322018708979532987384717219741545971216946925464517744350034942056440278958545356871040078905149191385475905794320741467680 | CO_6095624045136311297378793 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.73804599,
1.69253378,
0.057622
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.75243546,
2.48752698,
-0.49569077
],
[
1.80913366,
1.2673532,
1.05492124
],
[
0.51402215,
2.02808431,
-2.00625237
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.6062769,
1.75443019,
-2.74981265
],
[
1.47552445,
2.78488347,
-2.52529072
],
[
-1.42466488,
1.48421178,
-2.22662406
],
[
-0.75853231,
2.37731824,
-3.52960947
],
[
2.56655776,
2.99284482,
-1.77238084
],
[
3.3359034,
3.61294401,
-2.23013059
],
[
3.65970528,
2.70571992,
0.05809337
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32475627,
-1.15328269,
-0.39567436
],
[
-0.52775572,
-0.63231523,
-1.86668626
],
[
-2.61958938,
-0.47896179,
0.70600992
],
[
-2.25639729,
-2.44951609,
-0.60899597
],
[
-3.79132558,
-1.03861956,
1.21086483
],
[
-2.3061336,
0.50841398,
1.02633318
],
[
-4.19924811,
-2.30603536,
0.8085158
],
[
-4.38768532,
-0.47689112,
1.92586914
],
[
-3.42379915,
-3.0134006,
-0.10615555
],
[
-5.11422357,
-2.74002731,
1.20369096
],
[
-3.72825497,
-4.00496001,
-0.43200593
],
[
-1.65898687,
-3.01015674,
-1.32774132
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11497961983388854439675202693550507197700716023020177200613194934252886197459305284638775490987975139351683219116683952532387491343256390706224471805940123 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00088391,
0.0008051,
-0.00149031
],
[
-1.66143869,
-0.82669867,
-0.32016014
],
[
0.00035399,
0.00051584,
0.00014783
],
[
-0.00058708,
-0.00186975,
0.00069691
],
[
0.41052383,
0.12068068,
0.27570807
],
[
1.7250683,
2.07493608,
0.37134498
],
[
0.03835129,
0.0704061,
-0.29470121
],
[
-0.00354307,
0.00109188,
-0.00002186
],
[
-0.06995626,
0.10917637,
0.05094274
],
[
0.00102145,
-0.00262711,
0.00180084
],
[
-0.00443665,
0.00048822,
0.00020525
],
[
-0.00810068,
0.00214665,
0.00207781
],
[
0.0006433,
-0.0013978,
0.00136612
],
[
-0.76779813,
-1.32810838,
0.21972476
],
[
0.25092459,
-0.03705649,
-0.11916485
],
[
0.00256978,
0.0002771,
-0.00159661
],
[
0.00349159,
0.00034613,
-0.00065278
],
[
-0.00099088,
0.00078755,
0.00143756
],
[
0.09085771,
-0.18510505,
-0.19686464
],
[
-0.00160626,
-0.00098029,
0.00110916
],
[
-0.00068931,
-0.00067435,
-0.00001946
],
[
-0.00214737,
0.00116058,
0.00264526
],
[
-0.00010936,
0.0026094,
0.00180526
],
[
-0.00076069,
-0.00136579,
0.00006647
],
[
-0.00123976,
-0.00115762,
0.00130355
],
[
0.00006254,
0.00032289,
0.00097343
],
[
-0.00134809,
0.00129073,
0.00131587
]
]
| null | []
| null | null | null | -17,661.222992 | null | 0.286226 | 2.723806 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:37:15 | 6225497521576858386147924165975641143317528371165993253328860658303996525847543345953535248878288296555257473449177970525435534157022150024766952564172562 | PO_6225497521576858386147924 | {"dihedrals": [83.0, 180.0, 173.0], "hash": "11613716318069239836351799143553697801907631712799353665394549175638125571055056381245716762660318329485739030710159710060632150971719594366044250103211863", "id": "MD_1161371631806923983635179"} | MD_1161371631806923983635179 | null | [
"test_dih_beta180_378"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8458724635955539802665241360239669446326563485819613379131064905431135729708371258712143308375076064801530194339905324063245284010324125215337952853685453 | CO_8458724635955539802665241 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92503872,
1.01995804,
-0.7442955
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92139008,
1.91910887,
-1.15233295
],
[
2.17580235,
0.00181309,
-0.46026558
],
[
0.3327007,
2.80061465,
-1.08567208
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.97619377,
3.21245069,
-1.09064987
],
[
1.27991495,
3.6533562,
-1.45805597
],
[
-1.60365467,
2.68654293,
-0.50224777
],
[
-1.10093108,
4.21395981,
-1.09688418
],
[
2.54358697,
3.20553098,
-1.49141035
],
[
3.28904434,
3.93192382,
-1.81121856
],
[
3.96197063,
1.61480658,
-1.19778407
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31047541,
-1.17219503,
-0.39523008
],
[
-0.52564186,
-0.62038236,
-1.86715091
],
[
-2.67781421,
-0.4428125,
0.62274463
],
[
-2.19347948,
-2.49471182,
-0.51001471
],
[
-3.8425362,
-1.00752471,
1.13760375
],
[
-2.41241461,
0.57490834,
0.88534235
],
[
-4.18857666,
-2.3183851,
0.82818454
],
[
-4.4808217,
-0.41570484,
1.78921951
],
[
-3.35524421,
-3.0638999,
-0.00082364
],
[
-5.09761057,
-2.75704501,
1.23157183
],
[
-3.60693864,
-4.09141449,
-0.25132817
],
[
-1.54868808,
-3.0896985,
-1.15681591
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3567291598208894076581725018376850602086221150395824497648798740527512482958764234068191474947793489186291531949777618469888780746385283311983725713962817 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00045502,
0.00182002,
-0.00111727
],
[
-1.41517949,
-0.47958283,
0.31770678
],
[
0.00058737,
-0.00015536,
0.00015187
],
[
-0.00186026,
-0.00166425,
-0.00110047
],
[
0.16494914,
-0.10760473,
0.07409346
],
[
2.05475656,
1.79595105,
-0.33180433
],
[
-0.03192018,
0.15608332,
-0.01038454
],
[
-0.00258086,
0.00032053,
0.00118384
],
[
-0.03923667,
0.01463848,
-0.05910762
],
[
0.00046018,
-0.00261784,
0.00008452
],
[
-0.003026,
0.00051291,
0.00103693
],
[
-0.00522481,
-0.00086274,
0.00288312
],
[
0.00030394,
-0.00103528,
0.00068799
],
[
-1.04471848,
-1.12434549,
0.28139606
],
[
0.20473752,
-0.06318503,
-0.05211032
],
[
0.00277066,
0.0013549,
-0.0013676
],
[
0.00220789,
-0.00063603,
-0.00090337
],
[
-0.00147664,
0.00080694,
0.00080986
],
[
0.12798893,
-0.19403648,
-0.22467622
],
[
-0.00260784,
0.00004853,
-0.00012302
],
[
-0.0012498,
-0.00045188,
0.00002692
],
[
-0.00298048,
0.00153233,
0.00101932
],
[
-0.001812,
0.00328713,
-0.00025871
],
[
-0.00095936,
-0.00102769,
-0.00009099
],
[
-0.00207066,
-0.0002841,
-0.00021368
],
[
-0.00116531,
0.00062756,
0.00049457
],
[
-0.00114837,
0.00050605,
0.00168289
]
]
| null | []
| null | null | null | -17,661.215787 | null | 0.25448 | 2.749101 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:20:36 | 6949669387920271408083581700906966937989372887370800919412385360052457938483150524094639190832816892121969374269041953550719833549717191896266310883855282 | PO_6949669387920271408083581 | {"dihedrals": [139.0, 180.0, 179.0], "hash": "907903952528917641502751152384226439842434245116684479270153627614358037751282605520774268154632789200358291474644110219130283979852937587379433374324299", "id": "MD_9079039525289176415027511"} | MD_9079039525289176415027511 | null | [
"test_dih_beta180_1079"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1618564919185289160707998870949062341529100403328218587284254893052528397180871777985046898607715026502050924097663151701213811375344043325348798078077945 | CO_1618564919185289160707998 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.05149041,
1.6577363,
-2.00342781
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.20216564,
2.43267501,
-2.20661127
],
[
0.5078488,
1.22300501,
-2.83829066
],
[
1.3439411,
2.04202003,
0.36457347
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.85847627,
1.8891799,
1.63885845
],
[
2.43972488,
2.76857472,
0.16879998
],
[
0.2454224,
1.1018678,
1.78310752
],
[
1.52559341,
2.08370322,
2.37074934
],
[
2.84554643,
2.95114894,
-1.0958724
],
[
3.74752228,
3.54971556,
-1.21487018
],
[
2.58320339,
2.61770105,
-3.20560776
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33024394,
-1.15750924,
-0.41565449
],
[
-0.54701244,
-0.62776214,
-1.86754413
],
[
-1.90057807,
-2.52932559,
0.13508232
],
[
-2.98074928,
-0.39230507,
-0.08904939
],
[
-3.08786217,
-3.086247,
0.60296306
],
[
-1.01048088,
-3.15029484,
0.04616029
],
[
-4.22529153,
-2.29376232,
0.72828794
],
[
-3.12229936,
-4.13796447,
0.8760418
],
[
-4.16719367,
-0.94578912,
0.38299394
],
[
-5.15290793,
-2.72378096,
1.09749698
],
[
-5.05082108,
-0.31991124,
0.48166632
],
[
-2.93080896,
0.66130741,
-0.34812285
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11157959401581735741510318649535737929010842397497011843647369104360060158526076644149309034105057415860939528728138853680352344513006001680127264883208564 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00076187,
0.00242741,
0.00080909
],
[
-1.04247444,
-0.72797461,
0.86193637
],
[
0.00031092,
0.00127318,
-0.00109715
],
[
-0.00301414,
-0.00005606,
0.00134688
],
[
-0.07375044,
0.09596812,
-0.22025685
],
[
1.51678021,
2.00283326,
-0.45764284
],
[
0.20922894,
0.03696308,
0.08565005
],
[
-0.00034647,
-0.00262196,
0.00244948
],
[
-0.06468024,
0.04210048,
0.00909322
],
[
-0.00303614,
0.00124011,
-0.00193661
],
[
-0.00099088,
-0.00326602,
0.00334778
],
[
-0.00272463,
-0.00600277,
0.00432036
],
[
-0.00259638,
0.00166308,
-0.00197993
],
[
-0.99305377,
-1.23375776,
0.05378884
],
[
0.5438859,
-0.26879585,
-0.35252669
],
[
0.00276438,
-0.00072337,
-0.00349558
],
[
0.00173468,
0.00203178,
-0.0018399
],
[
0.00040972,
-0.00189844,
0.00043452
],
[
-0.08773596,
0.07644953,
0.01183733
],
[
-0.00057894,
-0.00221345,
0.00080763
],
[
0.00087569,
0.00069913,
-0.00053176
],
[
-0.00064424,
-0.0045383,
0.00132304
],
[
0.00262926,
-0.00352477,
0.00029877
],
[
-0.00101789,
-0.00087842,
0.00048158
],
[
-0.00138803,
-0.0016286,
0.00129284
],
[
0.00031825,
-0.00244515,
0.0007663
],
[
-0.00166724,
-0.00332362,
0.0013232
]
]
| null | []
| null | null | null | -17,661.223304 | null | 0.263545 | 2.553703 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:42:14 | 7458869314968972967331205576911901702248899472029783560672436648116561822160617187761749988086659639070290269096157202336702968942296320560388366636412358 | PO_7458869314968972967331205 | {"dihedrals": [235.0, 180.0, 35.0], "hash": "8502211747581277681249642931152034341111364942428571119514472609580880541754681522611940183148996354423957712831242533123918598020666023069653835267415397", "id": "MD_8502211747581277681249642"} | MD_8502211747581277681249642 | null | [
"test_dih_beta180_2255"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9746010239909149786609593848609926840315309587278068246900725189693084539690415899066862337024010488083920809914424434389896396768189196836915384407418614 | CO_9746010239909149786609593 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.68143265,
1.01159509,
-1.46606816
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.72643523,
1.9067523,
-1.75020215
],
[
1.71640544,
-0.00828438,
-1.83617835
],
[
0.62523935,
2.80552686,
-0.24997821
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.45988202,
3.2599487,
0.45631554
],
[
1.61997815,
3.64215262,
-0.50871469
],
[
-1.01496457,
2.55177026,
0.911145
],
[
-0.29268553,
4.1044041,
0.98314502
],
[
2.64446517,
3.19054792,
-1.25032225
],
[
3.43732203,
3.91137482,
-1.44288428
],
[
3.57921196,
1.59281358,
-2.3432802
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32354533,
-1.16172476,
-0.40695253
],
[
-0.53647591,
-0.61296127,
-1.86862064
],
[
-1.84245852,
-2.44884547,
0.36365355
],
[
-3.03817888,
-0.47899087,
-0.31754163
],
[
-3.02751981,
-3.01096288,
0.83303066
],
[
-0.90943364,
-3.00272853,
0.45208436
],
[
-4.22099961,
-2.30350643,
0.7293425
],
[
-3.01639433,
-4.00025815,
1.28346232
],
[
-4.22253934,
-1.03400068,
0.15492792
],
[
-5.14751983,
-2.73816502,
1.09574708
],
[
-5.15124631,
-0.47497875,
0.07071681
],
[
-3.03756287,
0.51346899,
-0.76227192
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6038727269831879367052727085688685592337631178024842962483918865202774522933105469633838813293023970212069744604894968686775027945688826851633814191828873 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00096649,
0.00224525,
0.00000206
],
[
-1.39758117,
-0.71644062,
0.52727878
],
[
0.00053528,
0.00003061,
-0.00059961
],
[
-0.00309403,
-0.00129715,
0.00150301
],
[
0.07760488,
-0.01015262,
-0.05871766
],
[
1.96334796,
1.96629103,
-0.43324976
],
[
-0.04366041,
0.08997633,
0.05650955
],
[
-0.00238048,
7.5e-7,
0.0029991
],
[
-0.03751195,
-0.00133596,
0.03495985
],
[
-0.00079216,
-0.00180772,
-0.00191848
],
[
-0.00248656,
-0.00013205,
0.00267272
],
[
-0.00513648,
-0.00221907,
0.00466815
],
[
-0.00000226,
-0.00087338,
-0.00163546
],
[
-1.07068745,
-1.16806852,
0.25068049
],
[
0.59691799,
-0.29133221,
-0.3660041
],
[
0.00228422,
0.00043205,
-0.00231418
],
[
0.00085651,
0.000563,
-0.00134419
],
[
0.00053123,
-0.00166922,
0.00148735
],
[
-0.07807277,
0.1461907,
-0.03367029
],
[
-0.00163777,
-0.00011001,
0.00224679
],
[
0.00011768,
0.00059146,
0.0006719
],
[
0.00109911,
-0.00326895,
0.00318956
],
[
0.00256315,
-0.00224695,
0.00334459
],
[
-0.0014044,
-0.0002635,
0.00120628
],
[
-0.00154478,
-0.00043183,
0.00329096
],
[
0.00033179,
-0.00163231,
0.0019195
],
[
-0.00116364,
-0.0030391,
0.00082311
]
]
| null | []
| null | null | null | -17,661.325818 | null | 0.271216 | 2.812248 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:42 | 37285807000630849893368494708825341770315033372012633729661406530852731045432831823376569757772008614866488890054508197759273191860304351629519067134142 | PO_3728580700063084989336849 | {"dihedrals": [179.0, 180.0, 47.0], "hash": "1495272725244195624914243576020785343204715623150517565918525905139945324665366132841813390351863099327946915927012907090380266789664079568966315277735224", "id": "MD_1495272725244195624914243"} | MD_1495272725244195624914243 | null | [
"test_dih_beta180_1557"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 3798737700223147852245370248735058665032648155127070098893794184686177828999273579408985201338817036424983126983645197760322756656587765842518621127844988 | CO_3798737700223147852245370 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.91950752,
1.23436136,
-0.31627822
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.91273284,
2.10055722,
-0.79514567
],
[
2.15268977,
0.40834902,
0.35086156
],
[
0.32400203,
2.55554552,
-1.56481238
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.97578934,
2.741305,
-1.96340269
],
[
1.26584871,
3.38342899,
-2.00575983
],
[
-1.67986341,
2.33723963,
-1.36547789
],
[
-1.17483578,
3.65676736,
-2.33893087
],
[
2.52865927,
3.14075642,
-1.62497764
],
[
3.27361702,
3.83414098,
-2.01260954
],
[
3.95369531,
1.9675175,
-0.51917162
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31905096,
-1.16793434,
-0.40773945
],
[
-0.53161634,
-0.61194887,
-1.86877672
],
[
-1.84352514,
-2.44173361,
0.37864506
],
[
-3.03817888,
-0.47899087,
-0.31754163
],
[
-3.02690206,
-2.99601025,
0.86146117
],
[
-0.91110847,
-2.99637317,
0.46841815
],
[
-4.21930526,
-2.2870759,
0.75786418
],
[
-3.01504022,
-3.98014615,
1.3231175
],
[
-4.22150633,
-1.02510418,
0.16717463
],
[
-5.14443481,
-2.71457933,
1.13598142
],
[
-5.14975773,
-0.46555466,
0.08123604
],
[
-3.04755364,
0.50253278,
-0.78479372
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3102757396487249819241233713203524897485257961818698749732770963855024455163845102496304849891151264408946504434643100756767097883579163507570217769562222 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00045915,
0.00100017,
-0.0013445
],
[
-1.60190851,
-0.4682406,
0.04053015
],
[
0.00098665,
-0.000336,
-0.00028337
],
[
-0.00152391,
-0.00234846,
-0.00052159
],
[
0.30623132,
-0.1093214,
0.16738051
],
[
1.73173261,
1.91903646,
0.25360549
],
[
-0.03316728,
0.13280279,
-0.17052603
],
[
-0.00279722,
0.00056922,
0.00077757
],
[
0.03013517,
0.0423148,
0.02666547
],
[
0.00061399,
-0.00273059,
0.00053938
],
[
-0.00387432,
-0.0003182,
0.00018679
],
[
-0.00635382,
-0.00054447,
0.00234627
],
[
0.00062349,
-0.00180142,
0.00039487
],
[
-0.90645875,
-1.31011316,
0.06345961
],
[
0.58826885,
-0.25991952,
-0.34808826
],
[
0.00273493,
0.00119721,
-0.00205919
],
[
0.00168693,
0.00005659,
-0.00152497
],
[
0.00039144,
-0.00106958,
0.00187004
],
[
-0.10599113,
0.06938425,
-0.04576548
],
[
-0.000931,
-0.00059017,
0.00260583
],
[
0.00016455,
0.00095009,
0.00106189
],
[
-0.00019101,
-0.00277924,
0.00302652
],
[
0.00228399,
-0.00176079,
0.00279029
],
[
-0.00110714,
-0.00000898,
0.00085211
],
[
-0.00140411,
-0.00036529,
0.00202757
],
[
0.00039731,
-0.00139795,
0.00080684
],
[
-0.00100219,
-0.00366577,
-0.00081383
]
]
| null | []
| null | null | null | -17,661.209833 | null | 0.274959 | 2.59729 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:05:41 | 9493588751403199919630367196733375756332042567768324765832460214034857639957900753850780562231003669199712049998926768183991329704794589355125179821591815 | PO_9493588751403199919630367 | {"dihedrals": [115.0, 180.0, 47.0], "hash": "323043242676538128866673693478120647561546492758755801093128028189026034281452514034782939357270255545747744784442300515649691062422552043940649784930200", "id": "MD_3230432426765381288666736"} | MD_3230432426765381288666736 | null | [
"test_dih_beta180_757"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1004111933972420666066000825465519277844036735845770660178280234033507445953367769050978309463517031901453197354977116854102493193697713639528370571349034 | CO_1004111933972420666066000 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92919806,
1.1891738,
-0.38134839
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92177053,
2.06219442,
-0.84910581
],
[
2.17282636,
0.32275677,
0.22834193
],
[
0.31606412,
2.60732463,
-1.49119986
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99313901,
2.83957798,
-1.83014528
],
[
1.25773508,
3.44134976,
-1.92064626
],
[
-1.68339473,
2.41578223,
-1.22977258
],
[
-1.18555207,
3.77959209,
-2.14337697
],
[
2.52885619,
3.15494274,
-1.60338639
],
[
3.27270801,
3.85536049,
-1.98037013
],
[
3.96930733,
1.89328245,
-0.62188256
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3187968,
-1.16714124,
-0.40628738
],
[
-0.53138168,
-0.61158065,
-1.86839163
],
[
-3.07265019,
-0.67450419,
-0.62663844
],
[
-1.79988691,
-2.22331134,
0.70751155
],
[
-4.25282148,
-1.20216031,
-0.11522596
],
[
-3.10289395,
0.13311991,
-1.35614539
],
[
-4.20848192,
-2.24481123,
0.80971457
],
[
-5.21102737,
-0.80510478,
-0.44093528
],
[
-2.98146089,
-2.75597448,
1.21996253
],
[
-5.13173365,
-2.65835924,
1.20760096
],
[
-2.94213117,
-3.56894619,
1.94075185
],
[
-0.8392838,
-2.61919921,
1.03153362
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12568667834315686544901276691685965405926237298726590536262425598061303191535557111628266071548970020740813447313557621760017322263032389036419348533031065 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00035248,
0.00121725,
-0.00132315
],
[
-1.56628094,
-0.46404477,
0.09785942
],
[
0.00136564,
-0.00018127,
-0.00013973
],
[
-0.00198339,
-0.00201905,
-0.00101725
],
[
0.28275905,
-0.11797994,
0.14757293
],
[
1.67149384,
1.94961063,
0.22870714
],
[
-0.04808469,
0.13946349,
-0.15673678
],
[
-0.00270002,
0.00035811,
0.00089962
],
[
0.00980091,
0.00841912,
0.03772912
],
[
0.00066442,
-0.00290539,
0.0004264
],
[
-0.00398159,
-0.00024111,
0.00034161
],
[
-0.00648523,
-0.00082847,
0.0025979
],
[
0.00060068,
-0.00159071,
0.0006189
],
[
-0.90221826,
-1.40211292,
-0.00133409
],
[
0.66098579,
-0.13069948,
-0.36393444
],
[
0.00273608,
0.00160624,
-0.00122187
],
[
0.00256397,
-0.00021114,
-0.0015301
],
[
-0.00120638,
0.00111694,
-0.00071961
],
[
-0.08428061,
0.01544291,
0.01345725
],
[
-0.00251033,
0.00094389,
-0.00004652
],
[
0.00030417,
0.0002344,
-0.00037305
],
[
-0.00393254,
0.0010119,
-0.0003941
],
[
-0.00126726,
0.0032944,
-0.0013129
],
[
-0.00138624,
-0.00024687,
0.00038987
],
[
-0.00208893,
-0.00025206,
0.0005186
],
[
-0.0022026,
0.00081834,
-0.00071982
],
[
-0.00301804,
-0.00022443,
-0.00031533
]
]
| null | []
| null | null | null | -17,661.226797 | null | 0.273447 | 2.578213 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:30:37 | 10418666963339177931133509049297343385214905875033752016403069919113399934364525772143436026198617088149861670166048129636094476845885221835843427306317783 | PO_1041866696333917793113350 | {"dihedrals": [119.0, 180.0, 245.0], "hash": "4007577213195665243778110713134348043829476672450001992628722669232286782234673740634312344196195414744399835719046411417297724232347963611980238791326877", "id": "MD_4007577213195665243778110"} | MD_4007577213195665243778110 | null | [
"test_dih_beta180_840"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4235350352704781227416467937016563065272525016068843083900489711932085379735468605176125059957143912734836913096343355073597462626178165060406854190495741 | CO_4235350352704781227416467 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.90719112,
1.28221556,
-0.25626607
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.9015622,
2.14078098,
-0.7463909
],
[
2.12812891,
0.49889718,
0.46437609
],
[
0.33564747,
2.49993334,
-1.6350588
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.95164554,
2.63616322,
-2.09020336
],
[
1.2781382,
3.32104232,
-2.087501
],
[
-1.6698049,
2.25136982,
-1.49633103
],
[
-1.15394027,
3.52441468,
-2.52470535
],
[
2.52974682,
3.12513274,
-1.64725034
],
[
3.27617887,
3.8109135,
-2.04548326
],
[
3.9337494,
2.04509293,
-0.42561378
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32022594,
-1.1665375,
-0.40806123
],
[
-0.53224454,
-0.61222941,
-1.86891942
],
[
-1.84397764,
-2.4428576,
0.37622297
],
[
-3.03817888,
-0.47899087,
-0.31754163
],
[
-3.02771059,
-2.99818774,
0.85691509
],
[
-0.91157123,
-2.99756625,
0.46555072
],
[
-4.22013605,
-2.28929597,
0.75335947
],
[
-3.01613957,
-3.9831679,
1.31677729
],
[
-4.22188491,
-1.02618635,
0.16512426
],
[
-5.14558432,
-2.71761538,
1.12976161
],
[
-5.15007709,
-0.46645489,
0.07970138
],
[
-3.04802812,
0.50447821,
-0.7804207
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10270738867370319929680401193475289004211297815230931393208781241822203984535656709008590631978508795708137920928313928794361624936664806902045150320985923 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00051625,
0.00098672,
-0.00139745
],
[
-1.62282777,
-0.49370405,
-0.01395016
],
[
0.00097533,
-0.00025303,
-0.00030073
],
[
-0.00134025,
-0.00235854,
-0.0004828
],
[
0.32319276,
-0.09277863,
0.18306918
],
[
1.71061767,
1.93502535,
0.31615916
],
[
-0.02253588,
0.12239602,
-0.18675805
],
[
-0.00292777,
0.00062831,
0.00075611
],
[
0.03148983,
0.04803859,
0.02762556
],
[
0.00066153,
-0.00283941,
0.00074736
],
[
-0.0040001,
-0.00031367,
0.00020951
],
[
-0.00666037,
-0.00032924,
0.00236789
],
[
0.00062921,
-0.00178236,
0.00048028
],
[
-0.89027109,
-1.30656217,
0.05293412
],
[
0.59032302,
-0.26008186,
-0.36000479
],
[
0.00280416,
0.0010696,
-0.0021046
],
[
0.00179816,
0.00015745,
-0.00166072
],
[
0.00034871,
-0.00115185,
0.00185025
],
[
-0.11076596,
0.06337748,
-0.03202122
],
[
-0.00101809,
-0.00060092,
0.00255292
],
[
0.0001475,
0.00093787,
0.00104946
],
[
-0.0002504,
-0.00285367,
0.00300789
],
[
0.00227463,
-0.00178525,
0.00281854
],
[
-0.00116725,
0.0000279,
0.00083407
],
[
-0.00149073,
-0.00031473,
0.00201888
],
[
0.00041188,
-0.00132316,
0.00080376
],
[
-0.00093496,
-0.00361275,
-0.00060442
]
]
| null | []
| null | null | null | -17,661.207834 | null | 0.276904 | 2.602017 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:28:37 | 5506297081295105111438888069668737813370213764673888325059462737935411694338464508625630284126550996391285243602177464976060218078163729818110240923485562 | PO_5506297081295105111438888 | {"dihedrals": [111.0, 180.0, 47.0], "hash": "8414751923647568325238543948077340375582108665295081982069941959959866821368122910058961050845832979340508017290863496493728301428710415552996092532988141", "id": "MD_8414751923647568325238543"} | MD_8414751923647568325238543 | null | [
"test_dih_beta180_707"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 6309875207986229508738298679451761072215458034826711816042308935291745747055543142474147008226147250779586442902060260069306475571190908172431716747754565 | CO_6309875207986229508738298 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.53525943,
1.11805978,
-1.68216836
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.61063051,
1.98812548,
-1.92525735
],
[
1.43455994,
0.19778301,
-2.24899961
],
[
0.81462028,
2.66346039,
0.0216178
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11629257,
3.012132,
0.96748661
],
[
1.83944414,
3.4742911,
-0.2007347
],
[
-0.66867703,
2.25499883,
1.33913692
],
[
0.19657137,
3.70680175,
1.62936566
],
[
2.7108337,
3.13561367,
-1.16421546
],
[
3.5352535,
3.83026885,
-1.31598093
],
[
3.34983242,
1.75692251,
-2.68526138
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33547002,
-1.1536462,
-0.42290116
],
[
-0.56214414,
-0.62170043,
-1.86760276
],
[
-2.8364792,
-0.36128063,
0.31773657
],
[
-2.07631625,
-2.55056945,
-0.29513336
],
[
-4.0330162,
-0.90994964,
0.77264192
],
[
-2.67878878,
0.71095832,
0.36623404
],
[
-4.25551294,
-2.28110735,
0.69578995
],
[
-4.79844395,
-0.25704182,
1.18492163
],
[
-3.26999058,
-3.10296028,
0.15681363
],
[
-5.19099179,
-2.70619263,
1.05029326
],
[
-3.42839537,
-4.17623901,
0.08703584
],
[
-1.31071633,
-3.20321076,
-0.71419902
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8909638791715382142346707746995419910864800321371726602451496869685426619576205776265444374118872182647112159140055001153969637811152707499260345352881763 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00110331,
0.00224865,
0.00034018
],
[
-1.28109059,
-0.738192,
0.65178389
],
[
0.00009005,
0.00032706,
-0.00095578
],
[
-0.00257108,
-0.00114482,
0.00105896
],
[
0.01568171,
0.02221822,
-0.12577987
],
[
2.12508064,
1.85338977,
-0.53713803
],
[
-0.04177329,
0.0908477,
0.06294283
],
[
-0.00189729,
-0.00054414,
0.0030647
],
[
-0.00266607,
-0.01049038,
0.05525534
],
[
-0.00100891,
-0.00171094,
-0.00207027
],
[
-0.00214805,
-0.00017253,
0.00266848
],
[
-0.00428111,
-0.00292454,
0.00441338
],
[
-0.00068942,
-0.00031637,
-0.0017145
],
[
-1.14656744,
-1.01331995,
0.20797314
],
[
0.16329055,
-0.01338045,
-0.30356381
],
[
0.0015004,
0.00001502,
-0.00126831
],
[
0.00304408,
0.00066716,
-0.00111901
],
[
-0.00131828,
0.00104031,
0.00092173
],
[
0.18534707,
-0.19102013,
-0.03232816
],
[
-0.00137922,
-0.00073726,
0.00221144
],
[
-0.00033042,
-0.00046191,
0.00062435
],
[
-0.00202105,
0.00158344,
0.00328435
],
[
-0.00019278,
0.00264205,
0.00305568
],
[
-0.00069361,
-0.00114013,
0.00117809
],
[
-0.00108535,
-0.00094489,
0.00281984
],
[
-0.00114266,
0.0006762,
0.00160713
],
[
-0.00228119,
0.00084486,
0.0007342
]
]
| null | []
| null | null | null | -17,661.291486 | null | 0.259277 | 2.87046 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:46:10 | 7821463782583875607906126835952132357207855169544747494655605202099331470892888689911481158345099680654219225300518116907596380235447578393945817682865700 | PO_7821463782583875607906126 | {"dihedrals": [195.0, 180.0, 191.0], "hash": "4645396674673552627146029385887047679895670633094311478656660008481798138648079007068799119284581320608753345991653028798436846443406971545608739135018283", "id": "MD_4645396674673552627146029"} | MD_4645396674673552627146029 | null | [
"test_dih_beta180_1781"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 3684942152413011262842904774170125192363207295531520697156110455354078225381885605452489826607699478644106905662542222834149240117005653529158370098814218 | CO_3684942152413011262842904 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.49693627,
2.09789537,
0.13821051
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53937155,
2.83105411,
-0.44671125
],
[
1.3658602,
2.02346181,
1.21374054
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11448902,
0.91105401,
-2.9245616
],
[
1.76698904,
2.26308741,
-2.66374995
],
[
-1.0085305,
0.69727797,
-2.5104447
],
[
-0.15263154,
1.28558209,
-3.8636048
],
[
2.62469633,
2.87087734,
-1.82937557
],
[
3.42482997,
3.43078673,
-2.31072098
],
[
3.26598713,
3.35544321,
0.16530314
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30805809,
-1.13992131,
-0.33366772
],
[
-0.47521863,
-0.75082943,
-1.83685708
],
[
-2.4080915,
-0.69122047,
0.96347076
],
[
-2.45418112,
-2.25114377,
-0.85935706
],
[
-3.56505883,
-1.26618672,
1.47988426
],
[
-1.94298455,
0.14969962,
1.46779017
],
[
-4.16905252,
-2.34064372,
0.83106025
],
[
-3.9976119,
-0.87277932,
2.39667298
],
[
-3.6087485,
-2.8335341,
-0.34282674
],
[
-5.07246009,
-2.7885993,
1.23723086
],
[
-4.07205812,
-3.66839667,
-0.86293618
],
[
-2.02476175,
-2.64015631,
-1.78225943
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3398904570088800826661126741481688246995170567240851971858384662821773557690839020684567364648925827910034614796154203976138598204498878699385540022635168 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00113372,
-0.00007172,
-0.0006843
],
[
-1.66322687,
-1.23602336,
-0.49331655
],
[
0.00030195,
-0.00025979,
-0.00016179
],
[
0.00004813,
-0.00192902,
0.00040706
],
[
0.56246102,
0.44822699,
0.53969653
],
[
1.51278787,
2.37366118,
-0.10111977
],
[
-0.02242849,
0.48940169,
-1.09424696
],
[
-0.00243482,
0.00008164,
-0.00159055
],
[
-0.1200196,
0.60315662,
-0.31039346
],
[
0.00111963,
-0.00123012,
0.00068225
],
[
-0.00354725,
-0.0008041,
-0.00024344
],
[
-0.00667034,
0.00037143,
-0.00081125
],
[
0.00162594,
-0.00155515,
0.00136059
],
[
-0.59853787,
-2.55513392,
1.7591189
],
[
0.30670245,
-0.03280748,
-0.15764552
],
[
0.00359997,
-0.00019718,
-0.00183389
],
[
-0.00066204,
-0.00231996,
0.0032775
],
[
-0.00018596,
0.00130824,
0.00061054
],
[
0.0338687,
-0.0927803,
-0.14999142
],
[
-0.00137832,
0.00103246,
0.00089406
],
[
0.00098727,
0.00036823,
-0.00124636
],
[
-0.00175884,
0.00181397,
0.00242366
],
[
0.00038708,
0.00332814,
0.00183456
],
[
-0.00067866,
-0.00026169,
0.00007925
],
[
-0.00218743,
0.00139452,
0.00045589
],
[
-0.00082474,
0.00115038,
0.00116643
],
[
-0.0004825,
0.00007832,
0.00127803
]
]
| null | []
| null | null | null | -17,660.802362 | null | 0.424721 | 3.159344 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:23:07 | 7271152370417754411372074526129674033469255634180317514392232660357829225883278649614244438423955396889603964024809206738826949340035615896055657273906454 | PO_7271152370417754411372074 | {"dihedrals": [59.0, 180.0, 155.0], "hash": "12867519626478822844069699362414984423048665633523385571361541568087222910273128375355650964096132403133169585400799457142252857190510229969767044287040902", "id": "MD_1286751962647882284406969"} | MD_1286751962647882284406969 | null | [
"test_dih_beta180_75"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8345245388019502863025316604206148059024667587252001139002119250227979931336310422486083716041376494643722450984687447434069851760882177942552177463589159 | CO_8345245388019502863025316 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.68132017,
1.01191391,
-1.46634238
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.72669443,
1.90687127,
-1.74906969
],
[
1.71577084,
-0.00753822,
-1.83758509
],
[
0.62523935,
2.80552686,
-0.24997821
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.45988202,
3.2599487,
0.45631554
],
[
1.62006184,
3.64200412,
-0.50751845
],
[
-1.01496457,
2.55177026,
0.911145
],
[
-0.2934182,
4.10421725,
0.98372568
],
[
2.6450117,
3.19046535,
-1.24843435
],
[
3.43831287,
3.91102508,
-1.43979931
],
[
3.57969761,
1.59298056,
-2.34181323
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32589855,
-1.15707477,
-0.40334069
],
[
-0.53964445,
-0.62362185,
-1.86767377
],
[
-2.61981296,
-0.48977346,
0.71363705
],
[
-2.25639729,
-2.44951609,
-0.60899597
],
[
-3.78346829,
-1.05715494,
1.22695397
],
[
-2.32003807,
0.50015284,
1.03679715
],
[
-4.18755773,
-2.32569012,
0.82485886
],
[
-4.37679633,
-0.50018488,
1.94792982
],
[
-3.41619029,
-3.0230558,
-0.09993082
],
[
-5.09558135,
-2.76697517,
1.22752103
],
[
-3.71591648,
-4.01503767,
-0.42845653
],
[
-1.6622031,
-3.00579212,
-1.33396232
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10661436600549578779510162213174875028251910909054361354536042635667118148361010558405819874293685860128701724433666643236869068732050358856856087586477077 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0006661,
0.00216502,
-0.00047717
],
[
-1.39062297,
-0.71938271,
0.5601897
],
[
0.00004192,
0.00036925,
-0.00083687
],
[
-0.00306861,
-0.00112692,
0.00050351
],
[
0.08934748,
-0.03617843,
-0.06877253
],
[
2.14511577,
1.85988819,
-0.62614158
],
[
-0.05103019,
0.0997096,
0.07467415
],
[
-0.00237182,
-0.00002479,
0.00254761
],
[
-0.01622534,
0.04816205,
0.02832468
],
[
-0.00063911,
-0.00208141,
-0.00167306
],
[
-0.00247608,
-0.00013261,
0.00207066
],
[
-0.00501247,
-0.00183633,
0.00368593
],
[
-0.000554,
-0.00061901,
-0.00190296
],
[
-1.11935317,
-0.97954293,
0.28967469
],
[
0.21560723,
-0.09036933,
-0.04075191
],
[
0.00238041,
0.00039208,
-0.00156308
],
[
0.00252613,
0.0001705,
-0.0008432
],
[
-0.00145908,
0.00127892,
0.00113592
],
[
0.15245811,
-0.18714328,
-0.22478884
],
[
-0.00260156,
-0.00089916,
-0.00006958
],
[
-0.0008311,
-0.00055878,
-0.00024989
],
[
-0.00220878,
0.00321315,
0.00162751
],
[
-0.00150246,
0.0038047,
0.00122227
],
[
-0.00167887,
-0.00093644,
-0.00012237
],
[
-0.00283802,
0.00033066,
-0.00032393
],
[
-0.00199515,
0.00110715,
0.00090935
],
[
-0.00167435,
0.00024086,
0.00195101
]
]
| null | []
| null | null | null | -17,661.273634 | null | 0.259943 | 2.907363 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:12:32 | 4941715337280344694928509295425304801584111361688826089172641902497343674999550877428173942169889223565892173155672441079977496736753941061137483530025984 | PO_4941715337280344694928509 | {"dihedrals": [179.0, 180.0, 173.0], "hash": "7164610530786028322244083667353902862886831886615741756225709124371056791374655018828716017103035867619039761843900362137613858303568165640611265940457184", "id": "MD_7164610530786028322244083"} | MD_7164610530786028322244083 | null | [
"test_dih_beta180_1578"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 7342495394022289988525646568060744512312597618296071458944820757256634100265578126627540534549028747360127879297589200820035364873828996689846298049810531 | CO_7342495394022289988525646 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.05356447,
1.65623322,
-2.00285544
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.20479928,
2.43069784,
-2.20579756
],
[
0.51048261,
1.22112326,
-2.83790264
],
[
1.3439411,
2.04202003,
0.36457347
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.85847627,
1.8891799,
1.63885845
],
[
2.44053116,
2.76755637,
0.16958699
],
[
0.2454224,
1.1018678,
1.78310752
],
[
1.52469052,
2.08608465,
2.37085663
],
[
2.8476761,
2.94918937,
-1.09494294
],
[
3.75056258,
3.54652316,
-1.21339953
],
[
2.58683931,
2.61471853,
-3.20463064
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33110321,
-1.15453297,
-0.4128165
],
[
-0.54738354,
-0.62793888,
-1.86707569
],
[
-3.06776643,
-0.81977638,
-0.76917254
],
[
-1.81029389,
-2.04106753,
0.87984894
],
[
-4.25132535,
-1.32005067,
-0.23795074
],
[
-3.09352425,
-0.13825666,
-1.61709271
],
[
-4.21579642,
-2.18582519,
0.85430485
],
[
-5.20494809,
-1.03597778,
-0.6756527
],
[
-2.99412322,
-2.54611172,
1.41379993
],
[
-5.14143034,
-2.57841116,
1.26756541
],
[
-2.96102983,
-3.22026695,
2.26607537
],
[
-0.85357329,
-2.32277384,
1.31673639
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3856233274962546071120528215282720936353199146222723476588554126498234160745555956559419940354851664727912564659861992201218199078432691386551365893531809 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00074621,
0.00184116,
0.0006184
],
[
-1.04753185,
-0.75394618,
0.86814408
],
[
0.0003566,
0.00120296,
-0.00100481
],
[
-0.00201394,
-0.00104268,
0.0011979
],
[
-0.06034793,
0.09960847,
-0.21479989
],
[
1.3380376,
2.06011608,
-0.36331229
],
[
0.21146709,
0.03241496,
0.08651077
],
[
-0.00076577,
-0.00212125,
0.00213334
],
[
-0.07390912,
0.05015857,
0.00425399
],
[
-0.00224202,
-0.00009312,
-0.00211364
],
[
-0.00155975,
-0.00284771,
0.00291285
],
[
-0.00359714,
-0.00467582,
0.00408141
],
[
-0.00209606,
0.00146394,
-0.00171369
],
[
-0.95705796,
-1.43914357,
-0.11640599
],
[
0.63034043,
-0.01018387,
-0.26270978
],
[
0.0024765,
-0.0000712,
-0.00249526
],
[
0.00197223,
0.00190572,
-0.00132815
],
[
-0.00131525,
0.0010573,
-0.00077246
],
[
-0.01753502,
-0.03782112,
0.0032968
],
[
-0.0024796,
0.00042346,
-0.00066722
],
[
0.00070243,
-0.0000297,
-0.0007097
],
[
-0.00389176,
0.00013635,
-0.00141376
],
[
-0.00141862,
0.00213832,
-0.00279363
],
[
-0.00137688,
-0.00064265,
-0.00000897
],
[
-0.0021568,
-0.00017575,
0.00046884
],
[
-0.00194716,
0.00083495,
-0.00072815
],
[
-0.00285645,
-0.00050764,
-0.00064099
]
]
| null | []
| null | null | null | -17,661.200252 | null | 0.263563 | 2.483227 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:22:48 | 4284428073440317911562601303523749557216537272509766813335486259889763600338535984772618267199219302623105280825658751370235526843164639512934666161928249 | PO_4284428073440317911562601 | {"dihedrals": [235.0, 180.0, 257.0], "hash": "5211687780705509036529016465654075702919486733858859698608081876439830834860433100109272803810902213939032706770573918328958250663817932455281330173869259", "id": "MD_5211687780705509036529016"} | MD_5211687780705509036529016 | null | [
"test_dih_beta180_2292"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 5398187029329731331918858367308796658432201585399856291638488100335082830000299526496240394974212882512527259267433333556863941377422734900772819791568727 | CO_5398187029329731331918858 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.49211814,
2.10540024,
0.13760853
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53146057,
2.84252052,
-0.44820211
],
[
1.35729338,
2.03536848,
1.21294733
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11448902,
0.91105401,
-2.9245616
],
[
1.76422742,
2.26606297,
-2.66496672
],
[
-1.0085305,
0.69727797,
-2.5104447
],
[
-0.15220458,
1.28726308,
-3.86320321
],
[
2.61863641,
2.87938092,
-1.83082412
],
[
3.41633158,
3.44274497,
-2.31239402
],
[
3.25354137,
3.37391786,
0.16333533
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3077327,
-1.14253916,
-0.33957571
],
[
-0.48106977,
-0.74322305,
-1.83752445
],
[
-1.86427263,
-1.7883246,
1.04052806
],
[
-3.02639171,
-1.07741376,
-0.936015
],
[
-3.05259306,
-2.2922698,
1.56047708
],
[
-0.94247552,
-1.86676654,
1.61357657
],
[
-4.23332707,
-2.1878949,
0.82885648
],
[
-3.05820296,
-2.76837952,
2.53779674
],
[
-4.21966664,
-1.57748905,
-0.42201048
],
[
-5.16188551,
-2.58377205,
1.2322958
],
[
-5.13700684,
-1.4940522,
-0.99935588
],
[
-3.02294471,
-0.60957309,
-1.92011752
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1463008312823403816698019247064558841145671243746901821221375654020580627855683543753861699208282121295059007982889600274221911257248448806164131762253183 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00116181,
-0.00130671,
-0.00123171
],
[
-1.71168694,
-1.23834216,
-0.5229207
],
[
0.00237164,
-0.00034005,
-0.00153451
],
[
0.00134576,
-0.00311155,
-0.00166073
],
[
0.5893929,
0.47218816,
0.55541141
],
[
1.32304153,
2.41898253,
0.09101437
],
[
-0.03172618,
0.49981603,
-1.16154426
],
[
-0.00311306,
-0.00082617,
0.00242077
],
[
-0.07583527,
0.63813483,
-0.30840831
],
[
0.00118968,
-0.00311808,
0.00708098
],
[
-0.00296742,
-0.00233883,
0.00078642
],
[
-0.00814943,
-0.00252295,
-0.00073613
],
[
0.0018396,
-0.00442882,
-0.00022495
],
[
-0.51341125,
-2.83358943,
1.63894908
],
[
0.48842838,
0.08796947,
-0.21636992
],
[
0.00938407,
-0.00316542,
0.00097191
],
[
-0.00177387,
-0.00176591,
-0.00148228
],
[
-0.00209395,
-0.00126863,
0.00155432
],
[
-0.06851404,
-0.02159829,
-0.08979553
],
[
0.00055188,
-0.00044122,
0.00232905
],
[
0.00310779,
-0.0004938,
-0.00035332
],
[
-0.00130547,
0.00039696,
0.00092785
],
[
0.00233397,
-0.00085138,
0.00262054
],
[
-0.0002374,
-0.00145716,
0.00379385
],
[
-0.00227224,
0.00106142,
0.00219007
],
[
-0.00164495,
0.00164393,
0.00054925
],
[
0.00058244,
0.00077322,
-0.00433751
]
]
| null | []
| null | null | null | -17,660.738881 | null | 0.440696 | 3.313454 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:27:25 | 7600583262710587923684354253368394055599901900951616960435951122735099625056140617057609585078738140091306704801528051044100922757720262126075187265353765 | PO_7600583262710587923684354 | {"dihedrals": [59.0, 180.0, 89.0], "hash": "9956813100280765154065833694236373941512899976529530056926000533289484460228007378937260964483536299829032269104531005618268831769667168159557171212331861", "id": "MD_9956813100280765154065833"} | MD_9956813100280765154065833 | null | [
"test_dih_beta180_64"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 11530710000437327470974378039517319527875640965781260786552550187320876407429440329323646998658759738887587172419406083457367498726216419105169576594521539 | CO_1153071000043732747097437 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.74377334,
0.98130304,
-1.34824352
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.77575247,
1.88400724,
-1.65514302
],
[
1.83611658,
-0.06786324,
-1.61121866
],
[
0.54308546,
2.84689023,
-0.40538607
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.60762815,
3.32858553,
0.16616119
],
[
1.52455982,
3.69273297,
-0.685399
],
[
-1.17004218,
2.65127679,
0.65753325
],
[
-0.51142718,
4.23320774,
0.60310327
],
[
2.61509574,
3.20835606,
-1.30133765
],
[
3.39426907,
3.93750209,
-1.51727253
],
[
3.67724429,
1.54611623,
-2.15584581
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32407211,
-1.15494927,
-0.39588269
],
[
-0.53224953,
-0.62327879,
-1.86712417
],
[
-2.8808598,
-1.52607038,
-1.07438324
],
[
-1.99818503,
-1.37779282,
1.15471173
],
[
-4.06481813,
-2.0627979,
-0.57323759
],
[
-2.76663895,
-1.37219501,
-2.1457111
],
[
-4.21532618,
-2.25551397,
0.79636198
],
[
-4.86963906,
-2.32898691,
-1.25367064
],
[
-3.17886022,
-1.9095611,
1.66120817
],
[
-5.13728197,
-2.67528865,
1.19059362
],
[
-3.28912599,
-2.05920924,
2.73237906
],
[
-1.18877317,
-1.10748837,
1.83052218
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3867773908389722019410787207020087627489998642834085275627187628536533918443705299154221349463544003174088155992887147234310245861344966949741363713931772 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00063045,
0.00245775,
-0.00104719
],
[
-1.39474331,
-0.7164828,
0.48586136
],
[
0.00020228,
0.00013244,
-0.00106054
],
[
-0.00359211,
-0.00095929,
0.00041449
],
[
0.08557333,
-0.00601897,
-0.01270595
],
[
1.87127988,
1.99326865,
-0.38710298
],
[
-0.01402573,
0.0821824,
0.06806423
],
[
-0.00278979,
0.0001689,
0.00264741
],
[
-0.06150577,
0.01496829,
0.00425468
],
[
-0.0003891,
-0.00219313,
-0.00152241
],
[
-0.00255729,
0.00004012,
0.00205637
],
[
-0.00580514,
-0.0016626,
0.00384016
],
[
-0.0001591,
-0.00079858,
-0.00233663
],
[
-1.00217608,
-1.30981294,
0.28445833
],
[
0.45781572,
-0.09625452,
-0.59075233
],
[
0.00223736,
0.00052342,
-0.00041666
],
[
0.00240286,
-0.00006365,
-0.0007221
],
[
-0.00167525,
0.00011519,
-0.00166086
],
[
0.08552342,
0.03982387,
0.15350016
],
[
-0.0022532,
0.00032515,
0.00143089
],
[
-0.00031531,
0.00044614,
0.0001566
],
[
-0.00310468,
0.00051858,
-0.00324289
],
[
-0.00198277,
0.00105056,
-0.00350163
],
[
-0.00166903,
-0.00019328,
0.00092611
],
[
-0.00316285,
0.00073159,
0.00096098
],
[
-0.00200887,
0.00047147,
-0.00132528
],
[
-0.00174994,
-0.00278479,
-0.00117432
]
]
| null | []
| null | null | null | -17,661.303013 | null | 0.27131 | 2.761278 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:38:29 | 1384721096417636194234463256557280210600002979804745883151189857746171443995214834802337972338232441264261761836877861178704801442616893063798104773396339 | PO_1384721096417636194234463 | {"dihedrals": [171.0, 180.0, 293.0], "hash": "6964339381581184810285151004210457901514471181500991114872220128196814846855106884118202763220062297319225728240896675807419582640638404541393117749352544", "id": "MD_6964339381581184810285151"} | MD_6964339381581184810285151 | null | [
"test_dih_beta180_1498"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4638470959358608914745805465941190316971442875313914595485162451896140460137936707224329498005088016432655398787375258285275135320532507491572326916486928 | CO_4638470959358608914745805 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.25037762,
1.40979123,
-1.93485681
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.36961446,
2.22923048,
-2.14429232
],
[
0.89014155,
0.75237901,
-2.72092184
],
[
1.13290686,
2.32533129,
0.29378014
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.46755983,
2.40506891,
1.49119138
],
[
2.20014444,
3.09048002,
0.0963129
],
[
-0.11049799,
1.61289035,
1.72529706
],
[
1.00320703,
2.8115916,
2.24375162
],
[
2.79360213,
3.03653021,
-1.10505282
],
[
3.66451409,
3.6788336,
-1.22645871
],
[
2.89457532,
2.22274628,
-3.09394567
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33338027,
-1.15515314,
-0.42184587
],
[
-0.56079488,
-0.62782295,
-1.86686018
],
[
-1.86985312,
-2.49654338,
0.24526696
],
[
-3.01261601,
-0.43003134,
-0.20463415
],
[
-3.05745308,
-3.0580828,
0.70813064
],
[
-0.95607585,
-3.08854224,
0.24591607
],
[
-4.22595635,
-2.30256823,
0.71749973
],
[
-3.06772505,
-4.08432399,
1.06664803
],
[
-4.19920522,
-0.98629131,
0.26214158
],
[
-5.15420974,
-2.73613286,
1.08087373
],
[
-5.10765344,
-0.3889358,
0.26881552
],
[
-2.98897977,
0.59971349,
-0.55128034
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1632475802181662326392950748112804790620999722358343186012726284287657519458281220073612431253042933906402538826194582949455163648952543150051010364552796 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0013212,
0.00283596,
0.00087142
],
[
-1.12001701,
-0.66634677,
0.7180253
],
[
0.00066442,
0.00063971,
-0.00141691
],
[
-0.00371681,
-0.00049931,
0.00167414
],
[
-0.06452392,
0.07836674,
-0.15484341
],
[
1.73032561,
1.94949459,
-0.41396593
],
[
0.11709391,
0.06991442,
0.09408492
],
[
-0.00049016,
-0.00270618,
0.00389575
],
[
-0.04842371,
0.00292073,
0.00101844
],
[
-0.00328908,
0.0009367,
-0.00295771
],
[
-0.00050631,
-0.00239671,
0.00464588
],
[
-0.00230638,
-0.00680014,
0.00645292
],
[
-0.0016446,
0.00088248,
-0.00239159
],
[
-1.11304141,
-1.21953578,
0.06189074
],
[
0.58609427,
-0.31012634,
-0.32094227
],
[
0.00224205,
-0.00072317,
-0.00284763
],
[
0.00196073,
0.00181452,
-0.0018906
],
[
0.00026738,
-0.00180418,
0.00106748
],
[
-0.08144573,
0.1182625,
-0.00463781
],
[
-0.00038171,
-0.00181764,
0.00183063
],
[
0.00088906,
0.00079482,
0.00004334
],
[
-0.00065156,
-0.00415516,
0.00269465
],
[
0.002955,
-0.00305989,
0.00189114
],
[
-0.00099151,
-0.00052613,
0.00090015
],
[
-0.00132317,
-0.00098864,
0.002481
],
[
0.00043891,
-0.0019403,
0.00145216
],
[
-0.00149948,
-0.0034368,
0.00097383
]
]
| null | []
| null | null | null | -17,661.252089 | null | 0.264029 | 2.639304 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:02:36 | 10061667459789843592448281618722740637693307944608184530552238118291955938557394589757253631020633836238995595535039181254724107271117979511170577229137458 | PO_1006166745978984359244828 | {"dihedrals": [219.0, 180.0, 41.0], "hash": "10721201839778213136254113842344388218337144982248398280577317560450993417360488640558908011898005431887747553686693963584187225261204516205643905425068116", "id": "MD_1072120183977821313625411"} | MD_1072120183977821313625411 | null | [
"test_dih_beta180_2056"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 3771800831139038638994675481574406270812597008902413666649474450241369240795452441809021001867286227816710206968684603826790794399065513870613235179029880 | CO_3771800831139038638994675 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.90773616,
1.2777456,
-0.25947368
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.90377924,
2.13171057,
-0.75388179
],
[
2.12824443,
0.4929137,
0.45969416
],
[
0.33564747,
2.49993334,
-1.6350588
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.95164554,
2.63616322,
-2.09020336
],
[
1.28034419,
3.31723582,
-2.09057491
],
[
-1.6698049,
2.25136982,
-1.49633103
],
[
-1.15397578,
3.52309976,
-2.52721108
],
[
2.53248251,
3.11674204,
-1.65442353
],
[
3.28047352,
3.79841605,
-2.0568203
],
[
3.93692512,
2.03118877,
-0.43780669
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3245093,
-1.16150791,
-0.40900805
],
[
-0.53729697,
-0.61807201,
-1.86829315
],
[
-2.14151448,
-2.52498178,
-0.43719338
],
[
-2.74126097,
-0.3821177,
0.48446432
],
[
-3.33108292,
-3.06855432,
0.03416493
],
[
-1.43981085,
-3.15157975,
-0.98628445
],
[
-4.23272469,
-2.26899893,
0.73428678
],
[
-3.55641807,
-4.11690039,
-0.14518724
],
[
-3.93321435,
-0.92939036,
0.95800318
],
[
-5.16405523,
-2.69078009,
1.10359873
],
[
-4.63155134,
-0.30119945,
1.50612551
],
[
-2.50741177,
0.6594667,
0.67122204
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1333406258348262974747561510660600706685841082405209644549083971433939139466768771533330574750765712152820831205184543663867030796346618584013650572844361 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00031188,
0.00154608,
-0.00088448
],
[
-1.5914344,
-0.50606951,
-0.00369765
],
[
0.0010055,
0.00125197,
0.00077933
],
[
-0.00166526,
-0.0013458,
-0.00040238
],
[
0.28672818,
-0.09773978,
0.15656052
],
[
1.94322307,
1.85519403,
0.14799083
],
[
0.02627253,
0.14187384,
-0.13852542
],
[
-0.00318859,
0.00111464,
0.0012357
],
[
-0.01271145,
-0.00883838,
-0.01632008
],
[
0.00063703,
-0.00323305,
0.00001157
],
[
-0.00494109,
0.00039656,
0.00170953
],
[
-0.00749631,
0.00093502,
0.00451404
],
[
0.00030588,
-0.00013273,
0.00268227
],
[
-0.87691864,
-1.14444329,
0.14363966
],
[
0.41747529,
-0.04970982,
-0.3952417
],
[
0.00296681,
0.00094817,
-0.00062918
],
[
0.00373459,
-0.00038332,
-0.00174283
],
[
0.00031178,
-0.00168512,
-0.00036234
],
[
-0.18250369,
-0.17181841,
0.09158658
],
[
-0.00102814,
-0.00251068,
0.0009786
],
[
0.0009509,
0.00039718,
0.0001832
],
[
-0.00126794,
-0.00419536,
0.00067395
],
[
0.00228253,
-0.003556,
0.00036487
],
[
-0.00092574,
-0.00059597,
0.00100601
],
[
-0.00125098,
-0.00158227,
0.00222422
],
[
0.00057593,
-0.00172785,
0.00032326
],
[
-0.00144966,
-0.00409013,
0.0013419
]
]
| null | []
| null | null | null | -17,661.220489 | null | 0.269591 | 2.690681 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:07:47 | 6099539578984412259629999087244170328967741007259943467673981224708350947401409606925927004443791434722152463418783778533583756943297525701291601308510105 | PO_6099539578984412259629999 | {"dihedrals": [111.0, 180.0, 5.0], "hash": "13154295496755040363997763110914308503814695546133128393550866981968338060754932647556477902095990360121542415723389009453348593159437589296358543735119083", "id": "MD_1315429549675504036399776"} | MD_1315429549675504036399776 | null | [
"test_dih_beta180_700"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 5655833320001073234488192448783743134761198371789669009780528057351587047584135479771723363069621785553738581166403039578176632856451198992685622626573137 | CO_5655833320001073234488192 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82981812,
0.96156771,
-1.14231688
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.84374313,
1.86994405,
-1.48677978
],
[
2.00127926,
-0.10780546,
-1.21705947
],
[
0.44007613,
2.86944956,
-0.65460033
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.79099556,
3.35844391,
-0.29657036
],
[
1.40393395,
3.72398362,
-0.96855035
],
[
-1.37151131,
2.73377108,
0.2412851
],
[
-0.79048432,
4.32609105,
-0.00951992
],
[
2.57932386,
3.22081074,
-1.3773779
],
[
3.34101555,
3.956005,
-1.63169749
],
[
3.81108057,
1.51757821,
-1.82972093
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31058449,
-1.17188863,
-0.39405164
],
[
-0.52144063,
-0.61391577,
-1.86796044
],
[
-2.97193124,
-0.3817206,
-0.0485003
],
[
-1.9315656,
-2.54441203,
0.05150771
],
[
-4.16641443,
-0.93867909,
0.3972358
],
[
-2.91409768,
0.67888625,
-0.27549624
],
[
-4.2479099,
-2.30204553,
0.6706081
],
[
-5.04088978,
-0.30553868,
0.52563588
],
[
-3.12615546,
-3.105896,
0.49427567
],
[
-5.18261192,
-2.73536565,
1.01720866
],
[
-3.17765358,
-4.17145574,
0.70366722
],
[
-1.05531375,
-3.1779063,
-0.07985908
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8177346474097263685404670393170743206670602388868423852966596074813740755867945833757745749019724354185736086421663139635131767066718607223495482788885368 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00073351,
0.00255502,
-0.00087935
],
[
-1.4298861,
-0.61127184,
0.38707317
],
[
0.00061519,
0.00011047,
-0.00061254
],
[
-0.00330517,
-0.00099537,
0.00086455
],
[
0.14828895,
-0.06381266,
0.02306559
],
[
2.03294153,
1.89834132,
-0.43560012
],
[
-0.09685535,
0.10524552,
0.03609041
],
[
-0.00304948,
0.00041874,
0.00208638
],
[
-0.01612074,
0.03220098,
0.04370824
],
[
-0.00028534,
-0.00283311,
-0.00192266
],
[
-0.00332848,
0.00030567,
0.00187219
],
[
-0.006269,
-0.00167667,
0.00316367
],
[
0.00028724,
-0.00128871,
-0.00137371
],
[
-0.98364767,
-1.20132972,
0.44110616
],
[
0.27306561,
-0.09578056,
-0.5733787
],
[
0.00290314,
0.00107096,
-0.00245744
],
[
0.00089337,
-0.00027893,
-0.00130389
],
[
-0.00123061,
0.00165119,
0.00078158
],
[
0.09552609,
-0.07076668,
0.06185779
],
[
-0.00157818,
0.00032549,
0.0027515
],
[
0.0000167,
0.00013032,
0.00079824
],
[
-0.00279925,
0.00239411,
0.00279693
],
[
-0.00026494,
0.00408119,
0.00318173
],
[
-0.00101049,
-0.00073479,
0.00139027
],
[
-0.00133116,
0.00005909,
0.00337136
],
[
-0.00155648,
0.00116818,
0.00133771
],
[
-0.00275289,
0.00071078,
0.00023096
]
]
| null | []
| null | null | null | -17,661.280377 | null | 0.267967 | 2.815368 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:33:38 | 9126651495813662201191861458797971277039325239495068843774172632193795376370297882015585842290303766445900398577942923912753176364310231972398056139205207 | PO_9126651495813662201191861 | {"dihedrals": [159.0, 180.0, 209.0], "hash": "12009550228868908703647976280306935517924333788368556688754590996494056754707555597012220730701250754456925829068756890410852264379846173164108939385897140", "id": "MD_1200955022886890870364797"} | MD_1200955022886890870364797 | null | [
"test_dih_beta180_1334"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 12981836728525427873892527408361388453586691350232614210240179923254838281231889285631624411089462495839841239847941535305683280744719485160025151716399406 | CO_1298183672852542787389252 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.77463074,
0.97059801,
-1.28130838
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.79956911,
1.8763563,
-1.60072012
],
[
1.89569903,
-0.08920965,
-1.4825505
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.67417475,
3.34838092,
0.01484755
],
[
1.4804836,
3.70937608,
-0.77773428
],
[
-1.2417003,
2.68785499,
0.52290602
],
[
-0.61214869,
4.27709916,
0.40511027
],
[
2.60163506,
3.2147129,
-1.32646652
],
[
3.37421253,
3.94687846,
-1.5551727
],
[
3.72472893,
1.53051605,
-2.05011504
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31520012,
-1.1668263,
-0.39546299
],
[
-0.5238561,
-0.6159969,
-1.86811096
],
[
-2.0215778,
-2.56336339,
-0.1950418
],
[
-2.85113893,
-0.35001808,
0.26104155
],
[
-3.20297177,
-3.11313621,
0.29162064
],
[
-1.23034178,
-3.21689884,
-0.55986733
],
[
-4.21288844,
-2.28084895,
0.7688865
],
[
-3.33385469,
-4.19228275,
0.30307941
],
[
-4.03292279,
-0.90112558,
0.75170329
],
[
-5.13613083,
-2.70717963,
1.15283774
],
[
-4.81854436,
-0.24610823,
1.12076943
],
[
-2.72163945,
0.72597676,
0.23481825
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 949511300972984406874372608822557509848972238084790458134571216476698794893924061179957095195174850297186434964103759864384063153993837119969626586950773 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00047908,
0.00241265,
-0.00058756
],
[
-1.4275169,
-0.66089709,
0.44947977
],
[
0.00073241,
-0.00003324,
-0.00082542
],
[
-0.00300314,
-0.00074962,
0.00088557
],
[
0.12942628,
-0.05626046,
-0.01448106
],
[
2.15428799,
1.86764248,
-0.54533876
],
[
-0.09007171,
0.09559827,
0.05222826
],
[
-0.00253018,
0.0004527,
0.00248477
],
[
-0.00383348,
0.04268111,
0.05393074
],
[
-0.00016103,
-0.00214335,
-0.00132964
],
[
-0.00319237,
0.00010524,
0.0024088
],
[
-0.00567482,
-0.00195942,
0.00378568
],
[
-0.00003746,
-0.00114757,
-0.00181189
],
[
-1.0025259,
-1.0916862,
0.35403816
],
[
0.45121702,
-0.05447564,
-0.3493852
],
[
0.0027305,
0.00077195,
-0.00215973
],
[
0.00095281,
0.00028727,
-0.00121383
],
[
0.00086442,
-0.00188983,
0.00081042
],
[
-0.1992855,
-0.12171133,
-0.0095217
],
[
-0.00062659,
-0.00196131,
0.00203248
],
[
0.00074208,
-0.00004461,
0.00070842
],
[
-0.0002454,
-0.00397868,
0.00149821
],
[
0.00212002,
-0.00321973,
0.00062085
],
[
-0.00100061,
-0.00065676,
0.00103038
],
[
-0.00124412,
-0.00147135,
0.00209592
],
[
-0.00008003,
-0.0021621,
0.00028612
],
[
-0.00252337,
-0.00350338,
-0.00166974
]
]
| null | []
| null | null | null | -17,661.278797 | null | 0.269581 | 2.902833 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:12:11 | 1875875941231289584814847688680456538867908684394980029908799634980710023532712320693411235273166859400916238164247114947061396018371201089767420630556999 | PO_1875875941231289584814847 | {"dihedrals": [167.0, 180.0, 17.0], "hash": "1503219230772379297424124216151183050292594873052095813774341314758902370020459121132023327480685068788417472665971383311512162510585167594675161092573473", "id": "MD_1503219230772379297424124"} | MD_1503219230772379297424124 | null | [
"test_dih_beta180_1402"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10146858821095207187510745691107396656789874754976149594662701430049935572968447404818551218416845011106350775890192524220801023326853800426047115905827465 | CO_1014685882109520718751074 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.93545251,
1.14666754,
-0.45054929
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92801049,
2.02560739,
-0.90732859
],
[
2.18681331,
0.24244684,
0.09794652
],
[
0.3118724,
2.65501841,
-1.41457987
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.00361,
2.93050339,
-1.69108034
],
[
1.25407525,
3.49386315,
-1.83309986
],
[
-1.68038166,
2.48661498,
-1.08987624
],
[
-1.18687955,
3.89092861,
-1.94157344
],
[
2.53022958,
3.16675585,
-1.58275224
],
[
3.27353392,
3.87322337,
-1.94933992
],
[
3.97952761,
1.82289857,
-0.73203602
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31808612,
-1.16643314,
-0.4037274
],
[
-0.53172664,
-0.61384393,
-1.86786835
],
[
-1.81496975,
-2.01746519,
0.89998845
],
[
-3.06419953,
-0.86956991,
-0.80039497
],
[
-2.99707447,
-2.5373112,
1.4212919
],
[
-0.86220775,
-2.26513233,
1.36438746
],
[
-4.21648609,
-2.22112948,
0.82928057
],
[
-2.96565983,
-3.19116746,
2.28917244
],
[
-4.24885628,
-1.38369007,
-0.28346569
],
[
-5.14032579,
-2.6286004,
1.23204735
],
[
-5.19769102,
-1.13570137,
-0.75269127
],
[
-3.08756949,
-0.21794407,
-1.67288016
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11565064450408937608576948319861883011924226356988506840378448953059990960067224513901250314492836293561695104695511762330015498349599302436296212895579479 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00037813,
0.00130375,
-0.00106791
],
[
-1.52499005,
-0.46599942,
0.15180731
],
[
0.00117139,
-0.00012698,
0.00015794
],
[
-0.00192398,
-0.00208429,
-0.0004787
],
[
0.24753546,
-0.11760851,
0.12623239
],
[
1.65925003,
1.94960665,
0.17314489
],
[
-0.03663559,
0.15535714,
-0.1277969
],
[
-0.00259193,
0.00045492,
0.00101521
],
[
-0.00290372,
-0.01713386,
0.01731169
],
[
0.00053043,
-0.00277005,
0.00016927
],
[
-0.00370218,
0.0000197,
0.00059402
],
[
-0.00601867,
-0.00056387,
0.00280308
],
[
0.00062795,
-0.0013264,
0.00102301
],
[
-0.91858281,
-1.4518555,
0.01017131
],
[
0.63250066,
-0.15177608,
-0.25416692
],
[
0.00285605,
0.00162161,
-0.00160599
],
[
0.00177628,
0.0000657,
-0.00109012
],
[
0.00009368,
-0.00027082,
0.00188622
],
[
-0.04591035,
0.10567003,
-0.11618699
],
[
-0.00116757,
0.00007787,
0.00254502
],
[
-0.00016532,
0.0006329,
0.00032387
],
[
-0.00077149,
-0.00108191,
0.00380829
],
[
0.0017735,
-0.00001699,
0.00330806
],
[
-0.00111099,
-0.00014595,
0.0006592
],
[
-0.00182155,
0.00104742,
0.00241954
],
[
0.00015025,
-0.00014976,
0.00221198
],
[
-0.00034762,
-0.00294729,
0.0008012
]
]
| null | []
| null | null | null | -17,661.22834 | null | 0.271516 | 2.565942 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:34:24 | 3835910088348747801526718196263026961641101336524727857871934347722984725564697131635067788888459235104183332936039817597574237184012896619160066950480886 | PO_3835910088348747801526718 | {"dihedrals": [123.0, 180.0, 77.0], "hash": "9045756676922022111071585030207731345140183022513597164856804170796521118297979066771383749361132877214589912495390249411483624049494667096811599402649569", "id": "MD_9045756676922022111071585"} | MD_9045756676922022111071585 | null | [
"test_dih_beta180_862"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1009510990043760481094030363566408790352361765985503201293025120784666598394935296454565387198395638725190867614479699618978453331356422261430649129068990 | CO_1009510990043760481094030 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.9123765,
0.99777402,
-0.82922569
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.91052955,
1.90045975,
-1.22607592
],
[
2.1543733,
-0.04013947,
-0.61973054
],
[
0.34717966,
2.82483189,
-0.99984216
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.9521817,
3.26078107,
-0.93315789
],
[
1.29593733,
3.67957342,
-1.36142333
],
[
-1.56877174,
2.71445603,
-0.35191022
],
[
-1.05605046,
4.26314464,
-0.87686807
],
[
2.54805638,
3.21146961,
-1.47279628
],
[
3.29505471,
3.94132191,
-1.78077976
],
[
3.9410044,
1.57825311,
-1.33471118
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30862304,
-1.17565116,
-0.39698876
],
[
-0.52522337,
-0.61577404,
-1.86758971
],
[
-2.88604001,
-0.36256109,
0.2137485
],
[
-2.02335448,
-2.56061936,
-0.18158758
],
[
-4.07696468,
-0.91649851,
0.67528077
],
[
-2.76902051,
0.71501359,
0.1894498
],
[
-4.24639257,
-2.29714885,
0.70793502
],
[
-4.87866244,
-0.26211559,
1.00873241
],
[
-3.21199791,
-3.12084533,
0.27464845
],
[
-5.17730015,
-2.72772977,
1.06778692
],
[
-3.32662921,
-4.20174983,
0.29359646
],
[
-1.21825983,
-3.21535159,
-0.51438395
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10211396813476226182027476897036228217563244435598982506563621534262395255284193651515429565313405007760928947729884576402215753442322166760346935136644851 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00043256,
0.00215833,
-0.00072485
],
[
-1.42440993,
-0.5035585,
0.32058075
],
[
0.00090083,
-0.00022895,
0.00061193
],
[
-0.00257171,
-0.00145489,
-0.00001706
],
[
0.17634955,
-0.10442761,
0.06425957
],
[
2.0439416,
1.81238323,
-0.31500865
],
[
-0.07198633,
0.14756768,
-0.00812658
],
[
-0.00275668,
0.00041416,
0.00136623
],
[
-0.00669252,
0.05168804,
-0.01701591
],
[
0.00039847,
-0.00259722,
-0.00031461
],
[
-0.00309988,
0.0008973,
0.00146623
],
[
-0.00548094,
-0.00091881,
0.00325223
],
[
0.00053612,
-0.00077217,
0.00133071
],
[
-1.00552897,
-1.17597132,
0.37352619
],
[
0.11636399,
-0.04404879,
-0.39852555
],
[
0.00291055,
0.00161845,
-0.00213666
],
[
0.00142738,
-0.00054584,
-0.00104567
],
[
-0.00119907,
0.00078877,
0.00101461
],
[
0.19063019,
-0.18731719,
-0.03694098
],
[
-0.00174323,
0.00025513,
0.00198259
],
[
-0.00040936,
-0.0005424,
0.00071036
],
[
-0.00248591,
0.00131119,
0.00231243
],
[
-0.00044895,
0.00305271,
0.00232904
],
[
-0.00070293,
-0.00084051,
0.00078834
],
[
-0.00094233,
-0.00031195,
0.00213326
],
[
-0.00136509,
0.00071806,
0.00133612
],
[
-0.00206742,
0.0006831,
0.00085593
]
]
| null | []
| null | null | null | -17,661.215542 | null | 0.261401 | 2.749847 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:55:36 | 12906653477723154979793405690839656080630857120473749103623186271305024639753602089795501850838647219371770728002175887540381550287709654040439730755309225 | PO_1290665347772315497979340 | {"dihedrals": [143.0, 180.0, 197.0], "hash": "3509986252504451375762210481613775986242751563268384348042575723767661348019730917950718581112237060316338467106959346635721428941936443318983477949725874", "id": "MD_3509986252504451375762210"} | MD_3509986252504451375762210 | null | [
"test_dih_beta180_1132"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8321927762371985879243052746300188654357641941955662120179670114039979534086740435857092158163087759035284782841218377375220438635211497546161284478003849 | CO_8321927762371985879243052 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.73913411,
1.6935295,
0.0557929
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.75243493,
2.48966082,
-0.49817684
],
[
1.81106262,
1.26979092,
1.05363436
],
[
0.51402215,
2.02808431,
-2.00625237
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.6062769,
1.75443019,
-2.74981265
],
[
1.47371145,
2.78612993,
-2.52644068
],
[
-1.42466488,
1.48421178,
-2.22662406
],
[
-0.75965859,
2.3831922,
-3.52486271
],
[
2.56533924,
2.99525964,
-1.77438784
],
[
3.33364966,
3.6164959,
-2.2324208
],
[
3.65986113,
2.70882763,
0.05504281
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32443052,
-1.15312334,
-0.39585527
],
[
-0.52895196,
-0.62812498,
-1.86662927
],
[
-3.03083577,
-1.05954404,
-0.92949548
],
[
-1.84810171,
-1.83322368,
1.01546897
],
[
-4.21764659,
-1.57631774,
-0.41797404
],
[
-3.02659595,
-0.5690281,
-1.90214541
],
[
-4.21879481,
-2.2243278,
0.81481638
],
[
-5.1407231,
-1.48091574,
-0.98418599
],
[
-3.03187079,
-2.35265582,
1.53169628
],
[
-5.1433112,
-2.6341193,
1.2136576
],
[
-3.02733112,
-2.86224495,
2.49205392
],
[
-0.91963386,
-1.93363317,
1.57456838
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2918906181112873677979589293212382148084442217862768906122411632390748477891151320371558098886578702476803903971454999291454624495316338339063647210302473 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00091382,
0.00078965,
-0.00168411
],
[
-1.68372726,
-0.84139485,
-0.33425969
],
[
0.00112028,
0.00091762,
0.0001893
],
[
-0.00147378,
-0.00241358,
0.00021856
],
[
0.45147513,
0.11976621,
0.30169971
],
[
1.44466967,
2.19797805,
0.62293792
],
[
-0.01223439,
0.06737618,
-0.35818308
],
[
-0.00375713,
0.00093396,
-0.00038817
],
[
-0.05067639,
0.14562099,
0.09155591
],
[
0.00144642,
-0.00385959,
0.00114271
],
[
-0.0051203,
0.00011627,
-0.00018211
],
[
-0.00914754,
0.00170443,
0.00164855
],
[
0.00106225,
-0.00101276,
0.00167464
],
[
-0.6969491,
-1.64372361,
0.06764167
],
[
0.58257105,
-0.06937574,
-0.46535231
],
[
0.0023379,
0.00068118,
-0.00084595
],
[
0.00394028,
0.00061525,
-0.00070053
],
[
-0.00131564,
0.00105365,
-0.00103328
],
[
-0.01069344,
0.01287281,
0.07583434
],
[
-0.00261386,
0.00166531,
0.00043786
],
[
0.0014327,
0.00093831,
0.00029885
],
[
-0.00413799,
0.00219448,
-0.00066753
],
[
-0.00164553,
0.00371475,
-0.00229019
],
[
-0.00127789,
0.00022653,
0.00088377
],
[
-0.00250387,
0.00237253,
0.00203191
],
[
-0.00126887,
0.00166883,
-0.00056293
],
[
-0.00242651,
-0.00142687,
-0.00204583
]
]
| null | []
| null | null | null | -17,661.19584 | null | 0.310864 | 2.703004 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:49:06 | 532166690884385411311616322245900758975585420598851085008786116911210868733947103615062012734508431151415355690719826405398886677389762565965395380902352 | PO_5321666908843854113116163 | {"dihedrals": [83.0, 180.0, 269.0], "hash": "12048028236464214590266226979540570457582352696774644914088168491551793218471723019675455023974393678357888678299211298722346885229258839715168445800988171", "id": "MD_1204802823646421459026622"} | MD_1204802823646421459026622 | null | [
"test_dih_beta180_394"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 5984762994962268326136297002319846797780586019060514970848005674004711812445791335695855476983682134835988567232816309435030830994344827380129171317413226 | CO_5984762994962268326136297 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92946843,
1.18818141,
-0.38301624
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92251415,
2.06030968,
-0.85147198
],
[
2.1733474,
0.32098762,
0.22555314
],
[
0.31606412,
2.60732463,
-1.49119986
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99313901,
2.83957798,
-1.83014528
],
[
1.25837515,
3.44079437,
-1.92115854
],
[
-1.68339473,
2.41578223,
-1.22977258
],
[
-1.18498431,
3.78007739,
-2.14220585
],
[
2.52949085,
3.1534631,
-1.6051315
],
[
3.27351422,
3.85334769,
-1.98284671
],
[
3.97017697,
1.89021997,
-0.62569879
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32265074,
-1.16053477,
-0.40391504
],
[
-0.53488342,
-0.61838862,
-1.86759168
],
[
-1.88593883,
-1.676103,
1.08826269
],
[
-2.9976837,
-1.18813013,
-0.98813344
],
[
-3.07447683,
-2.17774196,
1.60885798
],
[
-0.98415138,
-1.66713074,
1.69762745
],
[
-4.22864353,
-2.18649305,
0.82795046
],
[
-3.10127999,
-2.56567578,
2.62402695
],
[
-4.18986682,
-1.68978745,
-0.47159697
],
[
-5.15666679,
-2.58251357,
1.232598
],
[
-5.0871139,
-1.69532688,
-1.08551342
],
[
-2.9652675,
-0.79956476,
-2.00468808
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6946110003289580799938771090277914374073530825232610392329883352913182724301619119635449958044539996298803034694748311628916407324184025617231305772352714 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00045716,
0.00101488,
-0.001046
],
[
-1.53426169,
-0.47831895,
0.11746749
],
[
0.00116229,
0.00024486,
-0.00017908
],
[
-0.00189533,
-0.00194733,
-0.00089522
],
[
0.2505386,
-0.10851503,
0.13449979
],
[
1.62489194,
1.95354191,
0.25258315
],
[
-0.00681507,
0.15646031,
-0.13758805
],
[
-0.00256084,
0.00036756,
0.00101047
],
[
-0.00498893,
-0.02642694,
0.01299221
],
[
0.00060584,
-0.00307755,
0.00030931
],
[
-0.00387411,
-0.00054575,
0.00077835
],
[
-0.00634171,
-0.00052114,
0.00272649
],
[
0.00063429,
-0.00146753,
0.00096007
],
[
-0.87421996,
-1.48602035,
-0.0049201
],
[
0.58348603,
-0.01289027,
-0.34791228
],
[
0.00281358,
0.00124632,
-0.00054355
],
[
0.0029558,
-0.00009287,
-0.00118644
],
[
0.00011603,
0.00021859,
0.00193866
],
[
-0.0284139,
0.0076021,
-0.04725853
],
[
-0.00112559,
0.00015362,
0.00251763
],
[
0.00029073,
0.00035861,
-0.00001374
],
[
-0.00107292,
-0.000712,
0.00374792
],
[
0.00168687,
0.00077551,
0.00331662
],
[
-0.00109662,
-0.00042498,
0.00078243
],
[
-0.00201638,
0.00100971,
0.00187813
],
[
-0.00025902,
0.00024708,
0.00231991
],
[
-0.00069708,
-0.00228035,
0.00171437
]
]
| null | []
| null | null | null | -17,661.227749 | null | 0.267407 | 2.553507 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:03:09 | 8445661358999561880365080081744739309103322284869140029470335834025736868417291362402579735766193432956949740904362125122335149285921559834052890985869523 | PO_8445661358999561880365080 | {"dihedrals": [119.0, 180.0, 95.0], "hash": "11748887258251422111637100964525612985062117533629654441157715245746346989403074482293235583396829802493348464184896043096933877563361996270979138242692158", "id": "MD_1174888725825142211163710"} | MD_1174888725825142211163710 | null | [
"test_dih_beta180_815"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 13100906396028180974776932479093683401008672508576169937519562948985596939917754512601707387420960376763688038434331749494235130166338925058339609222787435 | CO_1310090639602818097477693 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.00674121,
1.72069113,
-2.00625005
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.16528375,
2.48364259,
-2.20978958
],
[
0.42179147,
1.34283117,
-2.84101347
],
[
1.39417896,
1.96697709,
0.36733109
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.95202496,
1.75179544,
1.64836003
],
[
2.49716384,
2.68275734,
0.17065517
],
[
0.32832982,
0.96925403,
1.77139046
],
[
1.64908125,
1.89219876,
2.36457795
],
[
2.85953882,
2.92704838,
-1.09680683
],
[
3.7688542,
3.51419418,
-1.21707158
],
[
2.51371087,
2.71723213,
-3.21051498
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32928925,
-1.15855146,
-0.41425533
],
[
-0.54350026,
-0.62641342,
-1.86776191
],
[
-1.86765544,
-2.49290659,
0.25576845
],
[
-3.01261601,
-0.43003134,
-0.20463415
],
[
-3.05283741,
-3.05068384,
0.72947307
],
[
-0.95370768,
-3.08475938,
0.25698165
],
[
-4.22113459,
-2.29491453,
0.73886821
],
[
-3.06111363,
-4.07367451,
1.09724338
],
[
-4.19683663,
-0.98244718,
0.27227001
],
[
-5.14721623,
-2.72492526,
1.11191664
],
[
-5.10501558,
-0.38469335,
0.27995224
],
[
-2.98950168,
0.59782359,
-0.55657559
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3231024827981738863380832368370012574164380577190499115803355749126769669710887988040059961004549290816603173133090432304752160071233936677626931782790629 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0006921,
0.0025519,
0.00084497
],
[
-1.01792458,
-0.76706029,
0.88993305
],
[
0.00010968,
0.00146011,
-0.00098132
],
[
-0.00318208,
0.00026607,
0.00125976
],
[
-0.07256111,
0.10779559,
-0.23367233
],
[
1.41589014,
2.04624583,
-0.44529254
],
[
0.22904471,
0.02486071,
0.08057997
],
[
-0.00047518,
-0.00260162,
0.00225632
],
[
-0.07038261,
0.05534606,
0.01686626
],
[
-0.00308996,
0.00122466,
-0.00179636
],
[
-0.00102511,
-0.00311409,
0.00310706
],
[
-0.00293529,
-0.00563481,
0.00411302
],
[
-0.00287246,
0.00212088,
-0.00175727
],
[
-0.97140455,
-1.26212744,
0.02842731
],
[
0.57807196,
-0.30124082,
-0.33985898
],
[
0.00294235,
-0.00063014,
-0.0035581
],
[
0.00145121,
0.00193594,
-0.00187846
],
[
0.00027586,
-0.00195391,
0.00054861
],
[
-0.08088985,
0.11766054,
-0.00521295
],
[
-0.00075032,
-0.00195542,
0.00071022
],
[
0.00066274,
0.00064418,
-0.00049548
],
[
-0.00046876,
-0.00451357,
0.00157854
],
[
0.00257828,
-0.00348235,
0.00045218
],
[
-0.00109439,
-0.00073052,
0.00047738
],
[
-0.00147626,
-0.00155442,
0.00108144
],
[
0.00034762,
-0.00235398,
0.00094631
],
[
-0.00153414,
-0.00315907,
0.0013214
]
]
| null | []
| null | null | null | -17,661.215382 | null | 0.267388 | 2.527875 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:22:09 | 141807265501811581237875291811017392022015094622826946912001109726547923627035786639459073617960252505056777852233888317616117399530359855690310344389272 | PO_1418072655018115812378752 | {"dihedrals": [239.0, 180.0, 41.0], "hash": "8893005857523142204182047168915018857321426982395593339436573749732054013970192343347102042337001362357992862934326424845857170860167973277726221024858038", "id": "MD_8893005857523142204182047"} | MD_8893005857523142204182047 | null | [
"test_dih_beta180_2306"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 12512158826351899567848581663236779406670223932450671310470344295793427439332788835448039301273294110921590927359709645058872068845876472387739677785306398 | CO_1251215882635189956784858 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82912572,
1.50136672,
-0.05440251
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.83303899,
2.32479356,
-0.58444295
],
[
1.97885586,
0.91107995,
0.84587808
],
[
0.41790522,
2.2448245,
-1.87581917
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.78996477,
2.15760149,
-2.52101734
],
[
1.36842392,
3.03218502,
-2.37037132
],
[
-1.56574992,
1.843477,
-1.95889068
],
[
-0.9780062,
2.90931272,
-3.16790627
],
[
2.54598108,
3.05226897,
-1.72804751
],
[
3.30278449,
3.70265498,
-2.16442643
],
[
3.80758074,
2.39743637,
-0.11279594
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33077477,
-1.14948347,
-0.40347988
],
[
-0.53651025,
-0.62542269,
-1.86773803
],
[
-2.0518853,
-1.24111675,
1.16327864
],
[
-2.82557763,
-1.64773998,
-1.08016121
],
[
-3.23403,
-1.77117752,
1.66669207
],
[
-1.28869022,
-0.86111912,
1.83870674
],
[
-4.21529169,
-2.24572439,
0.79635788
],
[
-3.39308996,
-1.81695108,
2.74119971
],
[
-4.01097808,
-2.18264204,
-0.5777454
],
[
-5.138106,
-2.66244669,
1.19207119
],
[
-4.77401215,
-2.547157,
-1.26110966
],
[
-2.66579997,
-1.5949822,
-2.15569452
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2153864547257427120533623565652059312882314411364732400292572775933453143092109062762336881602270980198276492160215520046116161587720418565746562011995816 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00067282,
0.0007552,
-0.00142804
],
[
-1.62429154,
-0.67033734,
-0.1771698
],
[
0.00126845,
0.00054292,
-0.00004758
],
[
-0.00161804,
-0.0022611,
-0.00042482
],
[
0.35419628,
0.0085679,
0.22196087
],
[
1.5358504,
2.08184729,
0.54154576
],
[
0.03168647,
0.07738674,
-0.23810387
],
[
-0.00335646,
0.00083173,
0.00071603
],
[
-0.02851897,
0.03335724,
0.07387741
],
[
0.00107033,
-0.00377236,
0.00109549
],
[
-0.00475924,
-0.00028868,
0.00067001
],
[
-0.00829548,
0.00083089,
0.00267491
],
[
0.00075153,
-0.00152394,
0.00139142
],
[
-0.77007504,
-1.45924795,
0.0015611
],
[
0.53622237,
-0.03417464,
-0.47415066
],
[
0.00272273,
0.0002571,
-0.00030642
],
[
0.00402332,
0.00036218,
-0.00116568
],
[
0.00008354,
0.00090313,
0.00192791
],
[
-0.02111701,
-0.03806855,
0.03015977
],
[
-0.00141067,
0.00036851,
0.00240091
],
[
0.00082525,
0.00022324,
-0.00042341
],
[
-0.00170696,
0.00018941,
0.00384494
],
[
0.00137116,
0.00201869,
0.00310356
],
[
-0.00148457,
-0.00007688,
0.00063751
],
[
-0.00252112,
0.00142728,
0.00114823
],
[
-0.00065065,
0.0010463,
0.00187652
],
[
-0.00093889,
-0.00116429,
0.00262793
]
]
| null | []
| null | null | null | -17,661.243609 | null | 0.283166 | 2.643141 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:49 | 5166536657407446298744421249866281167642932522368874269082889926575222078492411802560765998200693893210621409612375334622009031035608650165346936486283127 | PO_5166536657407446298744421 | {"dihedrals": [95.0, 180.0, 119.0], "hash": "4970787472179977926682567642281958172493273035140825997038115699871947070951500283133686311455256944856112717568108736240997900229775782123984221820397517", "id": "MD_4970787472179977926682567"} | MD_4970787472179977926682567 | null | [
"test_dih_beta180_519"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 2816241541618708502365701116354607843391396813703007729292159332354307937525807159142986979500273680259653724710794071601212921114224438695212144090561915 | CO_2816241541618708502365701 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.73896973,
1.69386474,
0.05593001
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.75208296,
2.49053646,
-0.49759089
],
[
1.81091755,
1.26998848,
1.05373811
],
[
0.51402215,
2.02808431,
-2.00625237
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.6062769,
1.75443019,
-2.74981265
],
[
1.47363724,
2.78654215,
-2.52610998
],
[
-1.42466488,
1.48421178,
-2.22662406
],
[
-0.75954947,
2.38298947,
-3.52500223
],
[
2.56493681,
2.99614672,
-1.77380249
],
[
3.33292186,
3.61795308,
-2.23158774
],
[
3.65923615,
2.71013689,
0.05590662
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32658826,
-1.15022699,
-0.39569635
],
[
-0.52989759,
-0.63085665,
-1.86637464
],
[
-2.97298788,
-1.27154987,
-1.02131919
],
[
-1.911658,
-1.60886357,
1.10844439
],
[
-4.16548878,
-1.78018929,
-0.51197417
],
[
-2.91961022,
-0.94881188,
-2.06025551
],
[
-4.22942892,
-2.20429672,
0.81204663
],
[
-5.0431407,
-1.84900828,
-1.14977112
],
[
-3.09948865,
-2.11786983,
1.62286777
],
[
-5.15745326,
-2.60521638,
1.21178108
],
[
-3.14391642,
-2.45104841,
2.65679561
],
[
-1.02913888,
-1.53827434,
1.74163706
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8913333513594126391115238336716369563298973523240067193822956283004040961430206611649216070737836932868243900577530792328025192999867870742516020938811694 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00090394,
0.00063927,
-0.00164746
],
[
-1.67434927,
-0.84055704,
-0.32468144
],
[
0.00084601,
0.0004786,
0.00023085
],
[
-0.00106206,
-0.00230171,
0.00026383
],
[
0.44034765,
0.12081903,
0.29596261
],
[
1.44467622,
2.19336295,
0.62226807
],
[
-0.00219914,
0.06450327,
-0.35022949
],
[
-0.00351543,
0.00090756,
-0.00026322
],
[
-0.06063028,
0.13204438,
0.08976541
],
[
0.00094528,
-0.0025582,
0.00161876
],
[
-0.00453413,
0.00012732,
-0.00009728
],
[
-0.00835695,
0.0015584,
0.00164196
],
[
0.00098469,
-0.00132919,
0.00144996
],
[
-0.67703367,
-1.66305593,
0.08747365
],
[
0.52241729,
-0.02230232,
-0.52743663
],
[
0.00194184,
0.00045719,
-0.00012027
],
[
0.00407889,
0.00040393,
-0.00050577
],
[
-0.00125134,
-0.00009318,
-0.00133906
],
[
0.02806393,
0.01596853,
0.11155344
],
[
-0.00190362,
-0.000162,
-0.0000343
],
[
0.00091249,
0.00015301,
0.00004106
],
[
-0.00368033,
0.00037706,
-0.00172403
],
[
-0.00112316,
0.00074496,
-0.00333379
],
[
-0.00106505,
-0.0001204,
0.00073999
],
[
-0.00224788,
0.0004941,
0.00104274
],
[
-0.00112875,
0.00092417,
-0.00102478
],
[
-0.00203717,
-0.00148374,
-0.00161482
]
]
| null | []
| null | null | null | -17,661.205899 | null | 0.31048 | 2.699101 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:22:15 | 6410300517309085182355693922832383306860006481404902639616296884365611037526827593236877853125415991924908169811686530403364357878026232435118454570169088 | PO_6410300517309085182355693 | {"dihedrals": [83.0, 180.0, 281.0], "hash": "3626592608331810419534822436507926261445073172053037373599118708612098792942339966259956488171244945953903483036496027623524968435352369138855656480653403", "id": "MD_3626592608331810419534822"} | MD_3626592608331810419534822 | null | [
"test_dih_beta180_396"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8778466602406776475524417209659881573241232578811221426571740992058052124158708041755462034974240600460522306708291033060435496974889582595807405997273201 | CO_8778466602406776475524417 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.25413016,
1.40575639,
-1.9327739
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.375519,
2.2226702,
-2.14092646
],
[
0.89586527,
0.7463453,
-2.71806318
],
[
1.13290686,
2.32533129,
0.29378014
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.46755983,
2.40506891,
1.49119138
],
[
2.20173911,
3.08855762,
0.09747452
],
[
-0.11049799,
1.61289035,
1.72529706
],
[
1.00336637,
2.81160648,
2.24362743
],
[
2.79812493,
3.03143119,
-1.10231957
],
[
3.67087817,
3.67148915,
-1.22245085
],
[
2.9037959,
2.21222971,
-3.08871798
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33307648,
-1.15520719,
-0.42128797
],
[
-0.55942089,
-0.62669097,
-1.8669354
],
[
-3.03919835,
-0.47610292,
-0.32693448
],
[
-1.83631454,
-2.43164657,
0.3969956
],
[
-4.21890961,
-1.02293301,
0.16554146
],
[
-3.03935647,
0.50857646,
-0.78731534
],
[
-4.21233792,
-2.27892739,
0.77090959
],
[
-5.14924627,
-0.4673407,
0.07776069
],
[
-3.01875374,
-2.98347065,
0.88624532
],
[
-5.13641028,
-2.70362451,
1.1548764
],
[
-3.00393778,
-3.96048654,
1.36295095
],
[
-0.9012813,
-2.98048635,
0.49592907
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2747997685752412343873640256505234216500619960429669023451055899486291092285982540520117476999918200410557066257494820776161785213509745448218282643653124 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00078488,
0.00334238,
0.00058672
],
[
-1.11023004,
-0.68064667,
0.71669683
],
[
0.00018441,
0.00167876,
-0.00178601
],
[
-0.00417475,
0.00046361,
0.0014817
],
[
-0.0602371,
0.0752124,
-0.14601452
],
[
1.68342562,
1.96867673,
-0.39063082
],
[
0.11671867,
0.07420102,
0.09145318
],
[
-0.00080116,
-0.00258523,
0.00346602
],
[
-0.05182005,
0.00510579,
-0.00137591
],
[
-0.00337075,
0.00046118,
-0.00329135
],
[
-0.00131809,
-0.00193716,
0.00414436
],
[
-0.0032911,
-0.00590518,
0.00585849
],
[
-0.00282623,
0.00215913,
-0.00287494
],
[
-1.11067595,
-1.26604874,
-0.00562597
],
[
0.58545455,
-0.15018627,
-0.25882022
],
[
0.00226536,
-0.00046178,
-0.00252044
],
[
0.00245805,
0.00168492,
-0.00203649
],
[
-0.00145321,
0.0014765,
-0.00013534
],
[
-0.02405188,
-0.0328463,
-0.00703081
],
[
-0.00290711,
0.00073544,
-0.0002713
],
[
0.00040012,
0.00009281,
-0.00089093
],
[
-0.00440588,
0.00096588,
-0.00035074
],
[
-0.00149187,
0.00338048,
-0.00170303
],
[
-0.00147625,
-0.00041169,
0.00053904
],
[
-0.00225154,
-0.00047308,
0.0006335
],
[
-0.00194303,
0.00112086,
0.00025133
],
[
-0.00296566,
0.00074421,
0.00024767
]
]
| null | []
| null | null | null | -17,661.249981 | null | 0.257434 | 2.619581 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:44:17 | 10089677341583120819570844360724267926300479891606554330798523798120121785197277512085418704831934827607922608674100681408238386452096233194162873862562880 | PO_1008967734158312081957084 | {"dihedrals": [219.0, 180.0, 227.0], "hash": "1727685964074733210318202396288103177411957628722693967045835284175845426252093689866300851076012751203589124903819344171031161172781754166887878310866321", "id": "MD_1727685964074733210318202"} | MD_1727685964074733210318202 | null | [
"test_dih_beta180_2087"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 2828890108966512972599255794233246787454628055713391205504782630323037047665929408282450262933100928104095983287117498327211688675624182797758461316761008 | CO_2828890108966512972599255 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.49412723,
2.10050936,
0.13908862
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.53638087,
2.83396567,
-0.44584235
],
[
1.36088228,
2.02752921,
1.21440024
],
[
0.77582851,
1.57057263,
-2.11511221
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.11448902,
0.91105401,
-2.9245616
],
[
1.7671194,
2.26316071,
-2.66336539
],
[
-1.0085305,
0.69727797,
-2.5104447
],
[
-0.15202482,
1.28356378,
-3.86439325
],
[
2.62360823,
2.8720427,
-1.82848295
],
[
3.42419497,
3.43167687,
-2.30940455
],
[
3.26140582,
3.36042984,
0.16623989
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30592575,
-1.14317403,
-0.33457151
],
[
-0.47291025,
-0.74612942,
-1.83757662
],
[
-2.1370292,
-2.52783123,
-0.42834711
],
[
-2.74126097,
-0.3821177,
0.48446432
],
[
-3.31894334,
-3.0749311,
0.05785995
],
[
-1.43519073,
-3.15481713,
-0.97712636
],
[
-4.22024194,
-2.27570866,
0.75931914
],
[
-3.53889449,
-4.12623303,
-0.11103138
],
[
-3.92757499,
-0.93242284,
0.96925893
],
[
-5.14578747,
-2.70061696,
1.13957417
],
[
-4.62677059,
-0.3035429,
1.51563644
],
[
-2.51413013,
0.66388532,
0.6535636
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2320477981979696677919433314973062002068151616795265008234782949088501788366523730829350643579511914692778560912388730619660133289153871875300232783454542 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00166885,
-0.00075757,
-0.00093291
],
[
-1.68854918,
-1.23241916,
-0.51862187
],
[
0.00119446,
-0.00043343,
0.00007343
],
[
0.00077699,
-0.00396369,
-0.00021405
],
[
0.56663817,
0.45354578,
0.53498436
],
[
1.65294636,
2.30899779,
-0.16354515
],
[
-0.01983811,
0.48840804,
-1.08275432
],
[
-0.00254532,
0.00026838,
-0.00226357
],
[
-0.12053377,
0.60150983,
-0.32136966
],
[
0.00148532,
-0.00225334,
-0.00017909
],
[
-0.00400907,
-0.00093202,
-0.00029888
],
[
-0.00743451,
0.00086538,
-0.00058751
],
[
0.00257042,
-0.0023642,
0.0022685
],
[
-0.4987716,
-2.5053834,
1.84639132
],
[
0.32323915,
0.08155195,
-0.37353406
],
[
0.00385943,
0.00048067,
-0.00195666
],
[
-0.00141488,
-0.00326504,
0.00354458
],
[
0.00091424,
-0.00105758,
-0.00058544
],
[
-0.21230216,
-0.1693004,
0.08093987
],
[
-0.00040848,
-0.00188996,
-0.00014218
],
[
0.00169131,
0.00153382,
-0.00088049
],
[
-0.00054221,
-0.00357549,
-0.00024826
],
[
0.00199085,
-0.00319339,
-0.00173512
],
[
-0.00041176,
-0.00052569,
0.00057258
],
[
-0.00117295,
-0.00192872,
0.00105356
],
[
0.000572,
-0.00155962,
-0.00006533
],
[
-0.00161358,
-0.00235896,
0.00008636
]
]
| null | []
| null | null | null | -17,660.789391 | null | 0.436171 | 3.151964 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:17:55 | 6449441105611751676598350729729274979919897503607798991038782166934239599713266636154822525244780343176929924097764789230275052308461110027629550726436501 | PO_6449441105611751676598350 | {"dihedrals": [59.0, 180.0, 5.0], "hash": "6544409837762999102621285226096003589471640209296511739943577952344125610947459608965732662486446810110572178279557254086514001883445546759550929399163034", "id": "MD_6544409837762999102621285"} | MD_6544409837762999102621285 | null | [
"test_dih_beta180_50"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10299363375870909026730952135836153307293914160140400293764392002516334355800763236730842421231994806175882842387426312120999393598031806475581224516271071 | CO_1029936337587090902673095 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82887568,
0.96211567,
-1.14624762
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.842996,
1.87037591,
-1.4913187
],
[
1.99940583,
-0.10718211,
-1.22470728
],
[
0.44007613,
2.86944956,
-0.65460033
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.79099556,
3.35844391,
-0.29657036
],
[
1.40418225,
3.72403107,
-0.96933077
],
[
-1.37151131,
2.73377108,
0.2412851
],
[
-0.78962321,
4.32628867,
-0.01047118
],
[
2.57903262,
3.22103585,
-1.37992877
],
[
3.34049775,
3.95641994,
-1.63468334
],
[
3.80938788,
1.51793383,
-1.83696642
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31491014,
-1.16255608,
-0.38854437
],
[
-0.52233488,
-0.62064892,
-1.8669067
],
[
-1.91661058,
-1.57117619,
1.12212618
],
[
-2.96283542,
-1.30177387,
-1.02899042
],
[
-3.10421633,
-2.07999318,
1.63723852
],
[
-1.04058514,
-1.47400839,
1.76065789
],
[
-4.22434387,
-2.2030739,
0.81684508
],
[
-3.15678696,
-2.38542351,
2.67921966
],
[
-4.15328741,
-1.81291398,
-0.51705665
],
[
-5.15123738,
-2.6047794,
1.2184142
],
[
-5.02440764,
-1.9064607,
-1.16068566
],
[
-2.90659663,
-0.99268315,
-2.07100079
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12232719349278582822200200497830589491942737969177885083421583771717310251806403550177577556724840149519766623394438507524755296938477040724740944997380865 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00049502,
0.00233398,
-0.00083688
],
[
-1.3901597,
-0.6547556,
0.39065198
],
[
0.00095398,
0.00005424,
-0.00068579
],
[
-0.00305657,
-0.0006423,
0.00071343
],
[
0.10769874,
-0.02280867,
0.03488111
],
[
1.82129531,
1.98717741,
-0.32812229
],
[
-0.02790477,
0.10567578,
0.05601823
],
[
-0.00273845,
0.00033994,
0.00193325
],
[
-0.05762788,
0.00818738,
-0.00836242
],
[
-0.00001079,
-0.00252474,
-0.00107268
],
[
-0.0033472,
0.00022923,
0.00193095
],
[
-0.00615946,
-0.0015395,
0.00304332
],
[
0.00033648,
-0.00118204,
-0.00133118
],
[
-0.94607251,
-1.42415922,
0.28863792
],
[
0.54526968,
0.01700309,
-0.4530637
],
[
0.00278048,
0.00076551,
-0.00156265
],
[
0.00087026,
0.00023632,
-0.00072117
],
[
0.00017696,
0.00032125,
0.00197522
],
[
-0.03756261,
-0.01357239,
-0.00097829
],
[
-0.00117859,
0.00016754,
0.00242049
],
[
0.00036511,
0.00037708,
0.00027332
],
[
-0.00105882,
-0.00059009,
0.00377808
],
[
0.00142479,
0.0011846,
0.00346712
],
[
-0.00118752,
-0.00037813,
0.00083278
],
[
-0.00206199,
0.0004894,
0.00167478
],
[
-0.00057928,
-0.00016655,
0.00239808
],
[
-0.00096065,
-0.00222354,
0.002107
]
]
| null | []
| null | null | null | -17,661.278191 | null | 0.264236 | 2.715447 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:04:05 | 6985236441158514390592389608769549289568805222630745767916189195714300831470241137977588223126763209909986687069088239492532603699430040652495185464168710 | PO_6985236441158514390592389 | {"dihedrals": [159.0, 180.0, 101.0], "hash": "3874452523958329416553024033749033181803460028056713545816341771443099173154934352135300256500200524046901435404072253433977823529396485018315347445629921", "id": "MD_3874452523958329416553024"} | MD_3874452523958329416553024 | null | [
"test_dih_beta180_1316"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10289191798921265826811117504114393525310388855570671814311302809665147735219044839867006480507240850159372545033376303103294300141130894272321591567459652 | CO_1028919179892126582681111 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.10340274,
1.58918194,
-1.99366087
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.24796754,
2.37375698,
-2.19613526
],
[
0.60524178,
1.09562925,
-2.8239684
],
[
1.29244172,
2.11573175,
0.35578217
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.76278536,
2.02384703,
1.61826376
],
[
2.38272425,
2.85006842,
0.1621525
],
[
0.15966238,
1.23317297,
1.78433716
],
[
1.40081481,
2.26946367,
2.36075286
],
[
2.83676518,
2.96855896,
-1.09404585
],
[
3.73271036,
3.57633895,
-1.2117508
],
[
2.66661171,
2.50618849,
-3.18843967
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33806459,
-1.14519491,
-0.41342682
],
[
-0.55508165,
-0.63927384,
-1.86578201
],
[
-2.04464667,
-1.26690915,
1.16265249
],
[
-2.82557763,
-1.64773998,
-1.08016121
],
[
-3.22368632,
-1.80417571,
1.66605337
],
[
-1.2736403,
-0.91385976,
1.84501465
],
[
-4.20880894,
-2.26646841,
0.79434614
],
[
-3.37556713,
-1.86739294,
2.74059544
],
[
-4.00825128,
-2.18884139,
-0.57966131
],
[
-5.13029117,
-2.68732301,
1.18847229
],
[
-4.77278614,
-2.54669206,
-1.26472196
],
[
-2.67181665,
-1.58217768,
-2.1556669
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10738534525276938723126898904587801728556567504787476500927945481922669110387762724259885740097009863652423068097234553552482054086784699554757630778414795 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00075262,
0.00324277,
0.00100648
],
[
-1.06159591,
-0.74948286,
0.88285744
],
[
0.00024471,
0.00189154,
-0.00218893
],
[
-0.00427206,
0.00027419,
0.00194227
],
[
-0.05087931,
0.08670377,
-0.24561526
],
[
1.44700155,
2.04158683,
-0.39711636
],
[
0.18818462,
0.05136428,
0.13717482
],
[
-0.00098253,
-0.00275205,
0.00266387
],
[
-0.05824915,
0.06002252,
-0.00924112
],
[
-0.00457314,
0.00240989,
-0.00258569
],
[
-0.00115336,
-0.00259997,
0.0039956
],
[
-0.00391593,
-0.00590886,
0.0053956
],
[
-0.00312783,
0.00266004,
-0.00253994
],
[
-0.98527467,
-1.34659297,
-0.01080157
],
[
0.57413272,
-0.15805161,
-0.41414052
],
[
0.00269247,
-0.00115005,
-0.00090966
],
[
0.00467658,
0.00195114,
-0.00116343
],
[
-0.00016801,
0.000719,
0.0020027
],
[
-0.0382263,
0.01317194,
0.02886291
],
[
-0.00121602,
0.00075489,
0.00342648
],
[
0.00079309,
0.00071328,
-0.00037624
],
[
-0.0018171,
-0.00067021,
0.00452851
],
[
0.0011458,
0.00331837,
0.00385644
],
[
-0.00090729,
-0.00096658,
0.00132317
],
[
-0.00168478,
-0.00027977,
0.00173545
],
[
-0.00015194,
-0.00095564,
0.00295494
],
[
-0.00142883,
-0.00137389,
0.00295203
]
]
| null | []
| null | null | null | -17,661.192233 | null | 0.267117 | 2.533691 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:00:41 | 2739384527200764618399692361273078325272725805781487570233206033904107526896289191998557459430576308582451187565235669987604817539606142171421497079546086 | PO_2739384527200764618399692 | {"dihedrals": [231.0, 180.0, 119.0], "hash": "935199383663738505519948559623589731624144027925574348104945482509298261570657996985232799909666869968055023070654482657010507882855785288296088004319704", "id": "MD_9351993836637385055199485"} | MD_9351993836637385055199485 | null | [
"test_dih_beta180_2219"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4794365703123062039300100073190258966140256461818913832416814626919646599348298365050379267336249703063964853585398213764859714116912422100850567157092503 | CO_4794365703123062039300100 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.77431459,
0.97092213,
-1.28256528
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.80028567,
1.87628462,
-1.60099557
],
[
1.89461367,
-0.08861529,
-1.48601462
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.67417475,
3.34838092,
0.01484755
],
[
1.48134894,
3.70918623,
-0.77739095
],
[
-1.2417003,
2.68785499,
0.52290602
],
[
-0.61047168,
4.27709342,
0.40472194
],
[
2.60267532,
3.21434278,
-1.32578724
],
[
3.37575338,
3.94639476,
-1.55359076
],
[
3.72535408,
1.53029268,
-2.05056654
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31961457,
-1.15861483,
-0.39219773
],
[
-0.52674749,
-0.6207336,
-1.86718023
],
[
-1.91556278,
-1.57455293,
1.12120447
],
[
-2.96283542,
-1.30177387,
-1.02899042
],
[
-3.10207752,
-2.08692884,
1.63538455
],
[
-1.0392651,
-1.47825629,
1.75951333
],
[
-4.22205279,
-2.21028802,
0.81488141
],
[
-3.15371133,
-2.39548993,
2.67648483
],
[
-4.15212837,
-1.81638233,
-0.51799533
],
[
-5.14787905,
-2.61542397,
1.21543946
],
[
-5.02315044,
-1.91021148,
-1.1617018
],
[
-2.90740353,
-0.99035953,
-2.07035024
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2496364190560412739866771469727455131278819961634826760840345277563019232558517853874919610548892337619662672000000351407607469722615948001692856106901766 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00035102,
0.00234846,
-0.00113318
],
[
-1.40015833,
-0.70210356,
0.45010768
],
[
0.00072069,
0.00056635,
-0.0013897
],
[
-0.00368583,
-0.00064928,
0.0002063
],
[
0.09630678,
-0.01143601,
0.00766437
],
[
1.84176484,
1.99907828,
-0.3673816
],
[
-0.02144573,
0.09267852,
0.06370749
],
[
-0.00254722,
0.00020767,
0.00226911
],
[
-0.05899779,
0.00956818,
0.00138542
],
[
-0.00049691,
-0.00236675,
-0.00196856
],
[
-0.00357195,
-0.00025484,
0.00212172
],
[
-0.00621562,
-0.0016085,
0.00346807
],
[
-0.00020789,
-0.00104614,
-0.00275198
],
[
-0.96591248,
-1.37695982,
0.26843088
],
[
0.56173501,
0.00286375,
-0.44026983
],
[
0.00288404,
0.00053189,
-0.00182782
],
[
0.00089133,
0.00051331,
-0.00083649
],
[
0.00027869,
0.00022746,
0.00208698
],
[
-0.03579584,
-0.01348093,
-0.00186531
],
[
-0.00145448,
0.00033942,
0.0023399
],
[
0.00047214,
0.00020507,
0.00005997
],
[
-0.00101106,
-0.00000869,
0.00418122
],
[
0.00149897,
0.0013485,
0.00366575
],
[
-0.00142591,
0.00000199,
0.00095566
],
[
-0.00244872,
0.00135929,
0.00195072
],
[
-0.00064556,
0.00047804,
0.00258943
],
[
-0.00088219,
-0.00240166,
0.00223377
]
]
| null | []
| null | null | null | -17,661.295402 | null | 0.265123 | 2.742878 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:17:28 | 279721995963255028171691414054593720628773704851663345162633874961860708559001851104998208348952092123902117330771614403974867460171356367327543470326691 | PO_2797219959632550281716914 | {"dihedrals": [167.0, 180.0, 101.0], "hash": "1210264984544607468741660855089587194442134873632036819197315652664283452909799121943617556532300350004957455587601981781922028558288772658236877836499208", "id": "MD_1210264984544607468741660"} | MD_1210264984544607468741660 | null | [
"test_dih_beta180_1416"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4881863046412344401463218597645874566737514475860879529273970451637146445897973329221616960377783315557664166681423749343459751536548243704260951890606703 | CO_4881863046412344401463218 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.9294285,
1.18837425,
-0.3827414
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92238938,
2.06068754,
-0.85102895
],
[
2.17326983,
0.32133967,
0.22604462
],
[
0.31606412,
2.60732463,
-1.49119986
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99313901,
2.83957798,
-1.83014528
],
[
1.25825454,
3.44093747,
-1.92100864
],
[
-1.68339473,
2.41578223,
-1.22977258
],
[
-1.18495166,
3.78024773,
-2.14175357
],
[
2.52937884,
3.15379095,
-1.60474994
],
[
3.27336802,
3.8538043,
-1.98228307
],
[
3.97002804,
1.89082207,
-0.62498488
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32150883,
-1.16210567,
-0.4040519
],
[
-0.53429619,
-0.61682366,
-1.86772997
],
[
-1.85547152,
-1.79348659,
1.03781807
],
[
-3.02639171,
-1.07741376,
-0.936015
],
[
-3.04163865,
-2.30008639,
1.56031188
],
[
-0.93120237,
-1.87468674,
1.60690485
],
[
-4.22424127,
-2.19573796,
0.83157142
],
[
-3.04363379,
-2.77989735,
2.53578128
],
[
-4.21604508,
-1.58188603,
-0.41795608
],
[
-5.15058312,
-2.59543571,
1.23643113
],
[
-5.13558886,
-1.49986131,
-0.99213726
],
[
-3.01746878,
-0.59930278,
-1.91438249
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9249690280415179369405115869007538344561464108024807665178921721449000452081484437232855863155437966324657083516018284822305389319614907500202752502292636 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00050275,
0.00104449,
-0.00112692
],
[
-1.54044629,
-0.47753587,
0.11331789
],
[
0.00120308,
0.00022933,
-0.00023445
],
[
-0.00192882,
-0.00211134,
-0.00090109
],
[
0.25692464,
-0.11009932,
0.13766389
],
[
1.62635536,
1.95569515,
0.25138531
],
[
-0.01537918,
0.15421805,
-0.14260977
],
[
-0.00264548,
0.00042679,
0.00094315
],
[
-0.00340861,
-0.02381999,
0.0175255
],
[
0.00059037,
-0.00321638,
0.00008458
],
[
-0.00397087,
-0.00049955,
0.00068991
],
[
-0.00641145,
-0.00053448,
0.00267995
],
[
0.00074539,
-0.00152095,
0.00090874
],
[
-0.88523889,
-1.47766054,
-0.01271634
],
[
0.60620018,
-0.05621591,
-0.30839815
],
[
0.00285887,
0.0013578,
-0.00090868
],
[
0.00268068,
-0.00001469,
-0.00119146
],
[
0.00005962,
0.00014774,
0.0020468
],
[
-0.03425311,
0.03939417,
-0.07630553
],
[
-0.00124303,
0.00045064,
0.00265529
],
[
0.00012968,
0.00064366,
0.00004581
],
[
-0.00101182,
-0.0005064,
0.00398095
],
[
0.00167307,
0.00086135,
0.00359424
],
[
-0.00116659,
-0.00022575,
0.00075059
],
[
-0.00209428,
0.00167739,
0.00231184
],
[
-0.00015441,
0.00045846,
0.00237313
],
[
-0.00057088,
-0.00264387,
0.00143483
]
]
| null | []
| null | null | null | -17,661.227124 | null | 0.269542 | 2.555967 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:29:14 | 12321425295710674161341474504763893223426447996278723916886828617483489824127678007675782687893253674909966022460242079236598905309802047950774626059687860 | PO_1232142529571067416134147 | {"dihedrals": [119.0, 180.0, 89.0], "hash": "6329572653840902522874032606228987600266760241232146293843972000247493938185016481061205924705497969325768291509862148813316636759194942376340017784007658", "id": "MD_6329572653840902522874032"} | MD_6329572653840902522874032 | null | [
"test_dih_beta180_814"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 6082100555006006309793220430319980355396168518271569322916475436969604043866900920739714385506773913006272466370404928938131009873040773986647101255152689 | CO_6082100555006006309793220 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.14925666,
1.52962051,
-1.98046843
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.28598536,
2.32507692,
-2.18442967
],
[
0.69471729,
0.98157454,
-2.80128991
],
[
1.23993173,
2.18775313,
0.34100003
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.66541843,
2.15514075,
1.58667629
],
[
2.32268577,
2.93252477,
0.14602545
],
[
0.07146756,
1.36252983,
1.77507339
],
[
1.2696005,
2.45548422,
2.33724161
],
[
2.82200725,
2.99159802,
-1.0969326
],
[
3.71036917,
3.61025046,
-1.21502532
],
[
2.73878123,
2.41017419,
-3.1668475
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33345314,
-1.15395892,
-0.41871187
],
[
-0.55612537,
-0.63162629,
-1.86679821
],
[
-2.02748385,
-2.56336156,
-0.20995513
],
[
-2.85113893,
-0.35001808,
0.26104155
],
[
-3.21505455,
-3.11257141,
0.26172186
],
[
-1.23679657,
-3.21702889,
-0.57595859
],
[
-4.22608449,
-2.28027049,
0.73743712
],
[
-3.35069005,
-4.1912415,
0.26218367
],
[
-4.03944923,
-0.90151861,
0.73646806
],
[
-5.15463757,
-2.70637582,
1.10878985
],
[
-4.82421703,
-0.24635282,
1.1071498
],
[
-2.70666136,
0.7249464,
0.26041774
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2172583678653164726989068646296276928753883067285723354288025278303355866118607848213081051686747790008211411302558388647762839278858137018778024665675533 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00053076,
0.00312404,
0.00080795
],
[
-1.07833763,
-0.69033136,
0.80970745
],
[
-0.00002838,
0.00192365,
-0.0020104
],
[
-0.00379473,
0.00026554,
0.00157093
],
[
-0.06434712,
0.07155459,
-0.20214797
],
[
1.76510415,
1.91711341,
-0.53205778
],
[
0.14837354,
0.06543287,
0.10244119
],
[
-0.00047573,
-0.00247386,
0.00325731
],
[
-0.04473266,
0.01055405,
0.00460584
],
[
-0.00352756,
0.00183364,
-0.00232374
],
[
-0.00127705,
-0.00225073,
0.00424948
],
[
-0.00331343,
-0.0059934,
0.00502815
],
[
-0.00327183,
0.00271861,
-0.00271602
],
[
-1.04229707,
-1.14402084,
0.0838315
],
[
0.47413995,
-0.14191782,
-0.31306501
],
[
0.00251275,
-0.00071403,
-0.00284787
],
[
0.00276587,
0.00206514,
-0.00167229
],
[
0.00051354,
-0.00183409,
0.00022037
],
[
-0.1477424,
-0.06638455,
0.03648157
],
[
-0.00024378,
-0.00312521,
0.00113854
],
[
0.00119623,
0.0007412,
-0.00026085
],
[
-0.00117658,
-0.0047026,
0.00131993
],
[
0.00275767,
-0.00378475,
0.00018026
],
[
-0.00082979,
-0.00110767,
0.00067753
],
[
-0.00099801,
-0.00201371,
0.00230881
],
[
0.00040142,
-0.00258693,
0.00048971
],
[
-0.00190211,
-0.00408516,
0.0007854
]
]
| null | []
| null | null | null | -17,661.231879 | null | 0.259688 | 2.6597 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:35:55 | 11027097104554733221258502002411432313858741988916438036644422755487052698439359698607010996035090895562476191608252828764040606055670223387052928247305200 | PO_1102709710455473322125850 | {"dihedrals": [227.0, 180.0, 17.0], "hash": "12658438948986775264312111375788913202395928065834061172478541283439592532524952863877529925112662457345330294676239488093424503334962353740533391668197396", "id": "MD_1265843894898677526431211"} | MD_1265843894898677526431211 | null | [
"test_dih_beta180_2152"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10035994651200366555546655734140574648526987114989022462748086191662956227278843959835216351831954605625007078741657695628711690996651945368094461102042078 | CO_1003599465120036655554665 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.80080624,
0.96463683,
-1.21956243
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.81906865,
1.87220886,
-1.55503324
],
[
1.94665591,
-0.10157782,
-1.36258124
],
[
0.4714794,
2.86726931,
-0.56991283
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.73539664,
3.3583499,
-0.1396472
],
[
1.43983835,
3.71985602,
-0.87534286
],
[
-1.30896591,
2.71539781,
0.38393095
],
[
-0.70304133,
4.30791528,
0.20083592
],
[
2.5875482,
3.21903841,
-1.35960021
],
[
3.35338514,
3.95339859,
-1.60383634
],
[
3.763865,
1.52169884,
-1.95763647
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31331233,
-1.16715068,
-0.39274071
],
[
-0.52041359,
-0.61248773,
-1.86785323
],
[
-3.07245932,
-0.74101413,
-0.69825899
],
[
-1.8016083,
-2.13591783,
0.79783323
],
[
-4.25370019,
-1.25729737,
-0.17708352
],
[
-3.10210087,
0.01214839,
-1.48309571
],
[
-4.21059865,
-2.21827446,
0.83223967
],
[
-5.21128338,
-0.9130701,
-0.55963416
],
[
-2.98376798,
-2.65681808,
1.32022733
],
[
-5.13444224,
-2.62405508,
1.23672687
],
[
-2.94499397,
-3.40398221,
2.10898575
],
[
-0.84139927,
-2.4753245,
1.18185538
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5771717274683081435434106500744795763426966838293356648435723934326163795629431155466483804302356669365776873547873377794066721160400902815717297166137030 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00075974,
0.00230183,
-0.00008327
],
[
-1.42276499,
-0.66878154,
0.38981135
],
[
0.00135987,
0.00003281,
0.00025183
],
[
-0.00261956,
-0.00073235,
0.00208038
],
[
0.11369935,
-0.0255242,
0.01336311
],
[
1.84767356,
1.99419642,
-0.35590579
],
[
-0.04477131,
0.10360738,
0.0583343
],
[
-0.00246914,
0.00025052,
0.00247233
],
[
-0.04936591,
0.00495451,
0.01016318
],
[
-0.0000982,
-0.00254483,
-0.00129976
],
[
-0.00293847,
0.00001622,
0.00295902
],
[
-0.00558941,
-0.0016944,
0.00453109
],
[
0.00084062,
-0.00118566,
0.00007288
],
[
-0.97300271,
-1.37514758,
0.23700381
],
[
0.59912053,
-0.01348215,
-0.34869394
],
[
0.00257001,
0.00097527,
-0.0018237
],
[
0.00080419,
0.00018347,
-0.00119568
],
[
-0.00128161,
0.00115372,
-0.00067875
],
[
-0.04567581,
-0.02435441,
-0.01127476
],
[
-0.00243069,
0.00056998,
0.00025409
],
[
-0.00008813,
-0.00000863,
-0.00060577
],
[
-0.00364456,
0.00120712,
-0.00032833
],
[
-0.00149092,
0.00280487,
-0.00151041
],
[
-0.00135457,
-0.00002755,
0.00088756
],
[
-0.00213427,
0.00053115,
0.00169963
],
[
-0.00211158,
0.00134913,
0.00026134
],
[
-0.00299605,
-0.00065111,
-0.00074574
]
]
| null | []
| null | null | null | -17,661.294531 | null | 0.265102 | 2.741785 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:39:34 | 4857356859059044300425177201259768834057814266623162100254103332403892154511461251913475206803549769929216601939060727251339109369519602169215879579082695 | PO_4857356859059044300425177 | {"dihedrals": [163.0, 180.0, 251.0], "hash": "12996365052108015311144439140018904926226717959272770876677765411155959885456684373831076722274363748577178817227353458402592240708757105240019050707647745", "id": "MD_1299636505210801531114443"} | MD_1299636505210801531114443 | null | [
"test_dih_beta180_1391"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 13140244711933859011565955393841035194298437668660975300941682503514306482355311851083174981016936214261723447394191025205779892489282409375241225365664298 | CO_1314024471193385901156595 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.40392212,
1.24180973,
-1.82249613
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.502133,
2.08761341,
-2.04401679
],
[
1.18262586,
0.43459721,
-2.51400048
],
[
0.9712784,
2.51060664,
0.18074529
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.17020186,
2.73936738,
1.27105871
],
[
2.01805418,
3.29892772,
-0.02427631
],
[
-0.39069309,
1.95853441,
1.57470309
],
[
0.59710486,
3.29515827,
1.99735792
],
[
2.75717624,
3.08567385,
-1.12383277
],
[
3.60522089,
3.75561449,
-1.25589015
],
[
3.14129435,
1.95207054,
-2.91037127
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.339164,
-1.1476113,
-0.42198935
],
[
-0.56782053,
-0.63384546,
-1.86609575
],
[
-2.56179473,
-0.53655789,
0.79120161
],
[
-2.32129651,
-2.39342773,
-0.7008697
],
[
-3.72898675,
-1.10131463,
1.29900907
],
[
-2.22314117,
0.42244851,
1.16687667
],
[
-4.19310732,
-2.31940926,
0.81336942
],
[
-4.27950443,
-0.58140268,
2.07918299
],
[
-3.48312301,
-2.96560878,
-0.19408571
],
[
-5.1031436,
-2.75938765,
1.21297786
],
[
-3.8344809,
-3.91470664,
-0.59107378
],
[
-1.77647048,
-2.90647805,
-1.49320631
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11511970021077576160900852366745124137667040099687329069993539190223673599776008101917899289255383065735815200044861743188167707133097641393872463417151609 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0006816,
0.00370078,
0.00003297
],
[
-1.18622165,
-0.73197628,
0.72251661
],
[
-0.00018369,
0.00091409,
-0.00183665
],
[
-0.00540085,
0.00062974,
-0.00054792
],
[
-0.02121215,
0.05069459,
-0.16897804
],
[
2.0050174,
1.8663046,
-0.58305665
],
[
0.00492198,
0.10085228,
0.10468122
],
[
-0.00163664,
-0.00205919,
0.00364041
],
[
0.02201295,
0.00057729,
0.03646188
],
[
-0.0035835,
0.00047415,
-0.00408701
],
[
-0.00153399,
-0.0008641,
0.00399044
],
[
-0.003569,
-0.00521433,
0.00671284
],
[
-0.00186338,
0.00070443,
-0.00263885
],
[
-1.19550255,
-1.0176715,
0.08664314
],
[
0.256762,
-0.08913135,
-0.03205996
],
[
0.00216427,
-0.001031,
-0.00084596
],
[
0.00439424,
0.00093235,
-0.00161405
],
[
-0.00138718,
0.00079314,
0.00148862
],
[
0.14185435,
-0.18588158,
-0.17571102
],
[
-0.00232181,
-0.000356,
0.00144316
],
[
-0.00017808,
-0.0008902,
0.00014625
],
[
-0.00339875,
0.002251,
0.00202174
],
[
-0.00013816,
0.0030041,
0.0028852
],
[
-0.00207415,
-0.0004065,
-0.00099876
],
[
-0.00350833,
0.00101275,
-0.0014331
],
[
-0.00254981,
0.0019373,
-0.00059691
],
[
-0.00154512,
0.00069945,
0.00174043
]
]
| null | []
| null | null | null | -17,661.242005 | null | 0.257289 | 2.800561 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:54:11 | 899996201703198106939168605821940814111490053441255598459087751444201833870942108985223914663695247911749207486293868713764931160173664982756124968248756 | PO_8999962017031981069391686 | {"dihedrals": [207.0, 180.0, 167.0], "hash": "8176199536219720090659118035165517597835750115072229261111805039895249763429007506671138736649883251368456845357769204027842054279509411412382349253234529", "id": "MD_8176199536219720090659118"} | MD_8176199536219720090659118 | null | [
"test_dih_beta180_1927"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 6489953986173431841010861317482165403932772806243868447986628217020852544663316812704043525757022418112823287775955714965044583453990459623312075963534314 | CO_6489953986173431841010861 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.62548792,
1.89697135,
0.12188356
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.65151427,
2.66284995,
-0.4508631
],
[
1.60171499,
1.64820637,
1.1788814
],
[
0.63509372,
1.80001106,
-2.08719592
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.37778966,
1.33277153,
-2.88631602
],
[
1.60864417,
2.52570649,
-2.62577452
],
[
-1.23617916,
1.09649711,
-2.41319339
],
[
-0.47992513,
1.83092576,
-3.75942276
],
[
2.59143322,
2.93469004,
-1.80818252
],
[
3.37460797,
3.52531239,
-2.28104504
],
[
3.47433629,
3.03591029,
0.15022024
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3144947,
-1.15556524,
-0.37624791
],
[
-0.50489146,
-0.65813483,
-1.86012755
],
[
-3.06183954,
-0.53888935,
-0.42401123
],
[
-1.81733561,
-2.37199019,
0.50598878
],
[
-4.24041324,
-1.08854174,
0.06807866
],
[
-3.09139973,
0.40891451,
-0.95773036
],
[
-4.2113279,
-2.28872943,
0.776476
],
[
-5.18621038,
-0.5793703,
-0.09982658
],
[
-2.99661481,
-2.92896995,
0.99668004
],
[
-5.13349916,
-2.71886915,
1.15891393
],
[
-2.96318789,
-3.86079196,
1.55585796
],
[
-0.86735527,
-2.8719961,
0.68583449
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12544066676554119204143539564692864735763706550307142185886677340563983637931500697426842065035179460331586676202123481787998767629761481014017894489813820 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00124654,
0.00049703,
-0.001458
],
[
-1.72007756,
-1.02221242,
-0.46707707
],
[
0.0008502,
0.00061423,
-0.00037965
],
[
-0.00150261,
-0.00263287,
0.00018184
],
[
0.5290525,
0.28167899,
0.40241094
],
[
1.45669689,
2.28161,
0.43905248
],
[
-0.03425761,
0.20864005,
-0.57510209
],
[
-0.00372286,
0.0004799,
-0.00161222
],
[
-0.07249006,
0.28273375,
-0.05423134
],
[
0.00184314,
-0.00337332,
0.00112272
],
[
-0.00518423,
-0.00059765,
-0.00049783
],
[
-0.00933069,
0.00110456,
0.00008247
],
[
0.00188087,
-0.00126836,
0.00161367
],
[
-0.61484979,
-1.90933735,
0.60138668
],
[
0.49408742,
-0.07490811,
-0.31036214
],
[
0.00385681,
0.00068897,
-0.004323
],
[
-0.00007134,
-0.00042901,
0.0008244
],
[
-0.0004158,
0.00215233,
-0.00033524
],
[
-0.0181765,
-0.05919048,
-0.03344383
],
[
-0.00197305,
0.00148796,
0.00023779
],
[
0.00274626,
0.00011673,
-0.00141496
],
[
-0.00329503,
0.00255053,
0.00022936
],
[
-0.00069529,
0.0044085,
-0.00145606
],
[
-0.00099041,
0.00025508,
0.00130387
],
[
-0.00153319,
0.00195267,
0.00276606
],
[
-0.0010867,
0.00233305,
0.00122665
],
[
-0.00260789,
0.00064526,
-0.00074552
]
]
| null | []
| null | null | null | -17,661.079117 | null | 0.342496 | 2.742349 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:20:12 | 2566761505617464567703883407501949622440653155547902049073047853432047574922897217016102997764863720430146580657809533704004072043587349931179905264862712 | PO_2566761505617464567703883 | {"dihedrals": [71.0, 180.0, 233.0], "hash": "6784667018379263162148304785554779439264702567548102089038114247632142772081282652354316390762343365382235949029753707289606963420962219803147172515721121", "id": "MD_6784667018379263162148304"} | MD_6784667018379263162148304 | null | [
"test_dih_beta180_238"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4016173982638733280404013233798117814713514511566682148732330130857355563960864087762261186081003870178986761035554290683646609275423271279832975810758103 | CO_4016173982638733280404013 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.89229436,
1.3317096,
-0.20082243
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.88960282,
2.17957047,
-0.70329951
],
[
2.09892148,
0.59290917,
0.56947585
],
[
0.3509437,
2.44075903,
-1.70159688
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.92082521,
2.52466489,
-2.20992954
],
[
1.29634056,
3.25240263,
-2.16638672
],
[
-1.65326819,
2.15859115,
-1.62169449
],
[
-1.12301673,
3.38157317,
-2.70330759
],
[
2.5339334,
3.10431035,
-1.67170028
],
[
3.28319448,
3.77978653,
-2.08218394
],
[
3.91109363,
2.12116823,
-0.34194457
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32935343,
-1.1534901,
-0.40605791
],
[
-0.53745058,
-0.62466807,
-1.86771176
],
[
-2.27471879,
-0.8542643,
1.07069063
],
[
-2.58632562,
-2.07407844,
-0.97855014
],
[
-3.44133637,
-1.41593459,
1.57899358
],
[
-1.70177422,
-0.14625616,
1.66270259
],
[
-4.18233935,
-2.31284101,
0.8118243
],
[
-3.77499029,
-1.15227445,
2.57967304
],
[
-3.75205852,
-2.64193417,
-0.46954736
],
[
-5.09409549,
-2.7497083,
1.21136059
],
[
-4.32680633,
-3.33545535,
-1.07845055
],
[
-2.25787056,
-2.32581919,
-1.98571636
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11693416581669009443702684010825143286774191528294653103034507745034747761101226727446494129266405677097070784624299784190849430534739776062738707763128106 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00057356,
0.00084039,
-0.00129497
],
[
-1.57104119,
-0.53381201,
-0.01671829
],
[
0.00076304,
0.00061484,
-0.00030824
],
[
-0.00129361,
-0.00233596,
-0.00092689
],
[
0.27767986,
-0.07144998,
0.16291031
],
[
1.6901647,
1.96829173,
0.31080991
],
[
0.0457946,
0.12073708,
-0.16396306
],
[
-0.00295511,
0.00072332,
0.00130535
],
[
-0.0132066,
-0.01035827,
0.02721947
],
[
0.00086629,
-0.00324495,
0.00115373
],
[
-0.00437263,
-0.00036418,
0.00129441
],
[
-0.00721613,
0.00079954,
0.00345446
],
[
0.00041495,
-0.00144804,
0.00110946
],
[
-0.89513588,
-1.2773042,
0.02713098
],
[
0.49685653,
-0.14909292,
-0.31971468
],
[
0.00276976,
0.00021096,
0.00002872
],
[
0.00431397,
-0.00047057,
-0.00130167
],
[
-0.00027173,
0.00062983,
0.00170676
],
[
-0.01773296,
-0.04280682,
-0.0471022
],
[
-0.00132982,
-0.0007671,
0.00196186
],
[
0.00005756,
-0.0003729,
0.00042929
],
[
-0.00171928,
-0.00003909,
0.00350714
],
[
0.0011798,
0.00130014,
0.00286191
],
[
-0.00131211,
-0.00064166,
0.00019398
],
[
-0.0018585,
-0.0006115,
0.00087692
],
[
-0.00061522,
0.00058502,
0.00126096
],
[
-0.00137383,
0.00038732,
0.00211438
]
]
| null | []
| null | null | null | -17,661.250265 | null | 0.264153 | 2.612935 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:05:50 | 2942141830014334090058057198422653392611125015982961799615373689858839327771138792026361495498131779034759583458114077122508201540585886454376077617850248 | PO_2942141830014334090058057 | {"dihedrals": [107.0, 180.0, 143.0], "hash": "341063511459695545771424936088339327607257797218437136326031370844781545971922214974803102043988198829252924356451688958171788342045939013232780833461318", "id": "MD_3410635114596955457714249"} | MD_3410635114596955457714249 | null | [
"test_dih_beta180_673"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4358991560173415722201001081035377237552230400550019842584745148369463773893376506374362743371277296265578424677340672763543226143510701419962580105226317 | CO_4358991560173415722201001 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.40141396,
1.24520944,
-1.82519299
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.49780257,
2.09292769,
-2.04881988
],
[
1.17934315,
0.43932074,
-2.5180499
],
[
0.9712784,
2.51060664,
0.18074529
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.17020186,
2.73936738,
1.27105871
],
[
2.01713164,
3.30043489,
-0.02604872
],
[
-0.39069309,
1.95853441,
1.57470309
],
[
0.59643053,
3.29751144,
1.99579269
],
[
2.75392054,
3.08962215,
-1.1274853
],
[
3.6009091,
3.76080503,
-1.2604798
],
[
3.1341261,
1.96008978,
-2.91771043
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33482458,
-1.15458259,
-0.42468265
],
[
-0.56428452,
-0.62263178,
-1.86724974
],
[
-1.84229444,
-2.44824881,
0.36543236
],
[
-3.03817888,
-0.47899087,
-0.31754163
],
[
-3.027082,
-3.00996209,
0.83623462
],
[
-0.90920936,
-3.001997,
0.45432045
],
[
-4.22049754,
-2.30254736,
0.73244601
],
[
-3.01558099,
-3.99847871,
1.2884398
],
[
-4.22208972,
-1.03381998,
0.15627652
],
[
-5.14675287,
-2.7360924,
1.10089411
],
[
-5.150492,
-0.47414315,
0.07327616
],
[
-3.03763564,
0.51452266,
-0.75935879
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11911350957985133667071398113329683702709209745897411849537215378120717085672636711785120311378977694651734523181526864370098242566317874454590848889941695 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00165591,
0.00198321,
0.0010594
],
[
-1.18685476,
-0.70600399,
0.65689869
],
[
0.00073329,
-0.00022142,
-0.00085571
],
[
-0.00235703,
-0.00167313,
0.00199652
],
[
-0.04238391,
0.07547738,
-0.1236701
],
[
1.83977261,
1.94895143,
-0.38680659
],
[
0.04987223,
0.08130066,
0.07532305
],
[
-0.00113979,
-0.00167032,
0.00386874
],
[
-0.04103927,
-0.00995809,
0.01323084
],
[
-0.00167184,
-0.00090755,
-0.00248669
],
[
-0.00111549,
-0.0011873,
0.00420843
],
[
-0.00314291,
-0.00508653,
0.00639488
],
[
-0.00035205,
-0.00025211,
-0.00131826
],
[
-1.1720536,
-1.18557817,
0.04898599
],
[
0.63215955,
-0.33076758,
-0.27687545
],
[
0.00191086,
-0.00029473,
-0.00240849
],
[
0.00144345,
0.00148385,
-0.00160573
],
[
0.00029509,
-0.00158338,
0.00107428
],
[
-0.07514126,
0.1483043,
-0.02846432
],
[
-0.00062765,
-0.00125009,
0.00162807
],
[
0.00067287,
0.00069544,
0.00017857
],
[
-0.00019844,
-0.00347149,
0.00250499
],
[
0.00268433,
-0.00250897,
0.00215454
],
[
-0.001098,
-0.00038198,
0.00069982
],
[
-0.00133223,
-0.00083912,
0.00202904
],
[
0.00017004,
-0.00164676,
0.00126945
],
[
-0.000862,
-0.00291354,
0.00098603
]
]
| null | []
| null | null | null | -17,661.28055 | null | 0.26718 | 2.707913 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:45:03 | 12702030091941506863128951418180818255890860577846453298593197039772797144470505973193851763578201526188932278684274916244232748054690196495322416510764567 | PO_1270203009194150686312895 | {"dihedrals": [207.0, 180.0, 47.0], "hash": "9951730452903234627979631458525592191201651622443577240202992937248614533813487611909538833497122431576673223060225147330460545830177442941036181270256149", "id": "MD_9951730452903234627979631"} | MD_9951730452903234627979631 | null | [
"test_dih_beta180_1907"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 571036863400218675265336987016311352499518338863190829315472352442029669163276345184856143881288355517780486826335505837694501104960398298758589936523004 | CO_5710368634002186752653369 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82876152,
1.50199293,
-0.05375507
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.83257303,
2.32576185,
-0.58342257
],
[
1.97830713,
0.91186982,
0.8466727
],
[
0.41790522,
2.2448245,
-1.87581917
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.78996477,
2.15760149,
-2.52101734
],
[
1.36842814,
3.03239206,
-2.37006829
],
[
-1.56574992,
1.843477,
-1.95889068
],
[
-0.97789354,
2.90858677,
-3.16874619
],
[
2.54569359,
3.05295667,
-1.72727291
],
[
3.30238085,
3.70365447,
-2.16337005
],
[
3.8068169,
2.39897084,
-0.11125246
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33138495,
-1.14906633,
-0.40398774
],
[
-0.536762,
-0.6259812,
-1.86772225
],
[
-2.1059137,
-1.13290277,
1.15447909
],
[
-2.77059224,
-1.76052712,
-1.07279492
],
[
-3.28718361,
-1.66654797,
1.6563373
],
[
-1.38780745,
-0.66230769,
1.82176886
],
[
-4.21309222,
-2.25393026,
0.79430578
],
[
-3.48933024,
-1.62528571,
2.7237876
],
[
-3.95411154,
-2.30020298,
-0.57121641
],
[
-5.13593751,
-2.67136843,
1.18919195
],
[
-4.67422822,
-2.75155995,
-1.24930682
],
[
-2.57049507,
-1.7906561,
-2.1424187
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12825212002618738247617943619263751384587536085003887185771893966234401869232865031171986166951077465808182260669055565284325450664845434626773651621868993 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00069599,
0.00064698,
-0.00142072
],
[
-1.6205612,
-0.66656431,
-0.17266978
],
[
0.00114855,
0.00037771,
-0.00020811
],
[
-0.00138349,
-0.00224757,
-0.00050815
],
[
0.34840361,
0.00982126,
0.22016525
],
[
1.55267341,
2.07596031,
0.52268073
],
[
0.03824101,
0.07633045,
-0.23284498
],
[
-0.00322037,
0.00079393,
0.00070648
],
[
-0.02939246,
0.03262295,
0.06971641
],
[
0.00095219,
-0.00329151,
0.00142018
],
[
-0.0045428,
-0.00041389,
0.00067131
],
[
-0.00794303,
0.00071115,
0.00251998
],
[
0.00073507,
-0.00172213,
0.00115299
],
[
-0.77655669,
-1.43579797,
0.01023948
],
[
0.52016483,
-0.04616099,
-0.46451302
],
[
0.00265944,
0.0001659,
-0.00027415
],
[
0.00396442,
0.00029117,
-0.00112969
],
[
0.00008232,
0.00062164,
0.00186245
],
[
-0.02145084,
-0.04079552,
0.0273964
],
[
-0.00104911,
-0.00054676,
0.00233647
],
[
0.00072231,
-0.00026295,
-0.00009363
],
[
-0.00135549,
-0.00064388,
0.00375468
],
[
0.00173196,
0.00096299,
0.00305471
],
[
-0.00128816,
-0.00050028,
0.00056945
],
[
-0.00180479,
-0.00020736,
0.0011197
],
[
-0.00048708,
0.00048553,
0.00175115
],
[
-0.00113961,
-0.00063686,
0.00254442
]
]
| null | []
| null | null | null | -17,661.247082 | null | 0.281074 | 2.644542 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:16:10 | 6096724290863682196090017463454700747693298131972044049081970022403634768019937892990773966790208419760794320355059825801721885523811624841059384054043475 | PO_6096724290863682196090017 | {"dihedrals": [95.0, 180.0, 125.0], "hash": "1783484303842212286276068696451118065304219059982027687537464715544453383389809565171015147042476430739333785447434672857159323449101809807866565889821902", "id": "MD_1783484303842212286276068"} | MD_1783484303842212286276068 | null | [
"test_dih_beta180_520"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 3183162427503674673323659691965462184733178103839663468714315591657762858127067608129012926386115490674907144972142048746786723504878860974479213111544120 | CO_3183162427503674673323659 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.30612198,
1.3471985,
-1.90034093
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.41936767,
2.17485353,
-2.11247386
],
[
0.99569904,
0.63458674,
-2.65882558
],
[
1.0789134,
2.3902178,
0.26157243
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.3680321,
2.52248572,
1.42775913
],
[
2.14026085,
3.16259317,
0.06302531
],
[
-0.2033822,
1.73267427,
1.685027
],
[
0.8675405,
2.98173075,
2.17476797
],
[
2.78488988,
3.05080919,
-1.10796559
],
[
3.64918072,
3.70166547,
-1.23102626
],
[
2.9852859,
2.11989909,
-3.03673057
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33449059,
-1.15334698,
-0.42197613
],
[
-0.56219067,
-0.62534541,
-1.86674049
],
[
-3.07225997,
-0.66041466,
-0.61082511
],
[
-1.79988691,
-2.22331134,
0.70751155
],
[
-4.25102781,
-1.18409033,
-0.09241747
],
[
-3.10305003,
0.16403264,
-1.31987069
],
[
-4.20716248,
-2.23321256,
0.82539184
],
[
-5.2086351,
-0.77503956,
-0.404507
],
[
-2.98064914,
-2.75266301,
1.22564345
],
[
-5.13023261,
-2.64260448,
1.22796705
],
[
-2.94031134,
-3.56803354,
1.9436471
],
[
-0.83930688,
-2.62571561,
1.02406255
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5834028768879181793536756829322084569340293877744395090197701841491965892760172268807247267798525474764744653025284032966987697892908757336281230875117388 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0009107,
0.00327293,
0.00068634
],
[
-1.13056138,
-0.70520836,
0.69579385
],
[
0.00049506,
0.00122313,
-0.00182097
],
[
-0.00391044,
0.00046294,
0.00146472
],
[
-0.05583668,
0.08547439,
-0.13137845
],
[
1.66900125,
1.98321248,
-0.34466832
],
[
0.09726439,
0.07487268,
0.08543889
],
[
-0.00107458,
-0.00242172,
0.00341189
],
[
-0.05169545,
0.00159772,
-0.00113844
],
[
-0.00295213,
0.00000423,
-0.0032917
],
[
-0.00122035,
-0.00172945,
0.00417644
],
[
-0.003351,
-0.00568673,
0.00600364
],
[
-0.00208081,
0.00116433,
-0.00272094
],
[
-1.12288066,
-1.3264922,
-0.08323153
],
[
0.67330006,
-0.09247945,
-0.2076303
],
[
0.00216071,
-0.00035383,
-0.00146368
],
[
0.00283962,
0.00157017,
-0.00205764
],
[
-0.00134378,
0.00146097,
-0.00045188
],
[
-0.05178595,
-0.02493796,
-0.01259926
],
[
-0.00292985,
0.00097455,
-0.00045335
],
[
0.00078799,
0.00034375,
-0.00094628
],
[
-0.00440349,
0.00054832,
-0.00092156
],
[
-0.00157907,
0.00333373,
-0.00210062
],
[
-0.0016001,
-0.00045958,
0.00016896
],
[
-0.00230894,
-0.00033624,
0.00065228
],
[
-0.00219382,
0.00076404,
-0.00048986
],
[
-0.00305131,
-0.00017485,
-0.00043223
]
]
| null | []
| null | null | null | -17,661.249474 | null | 0.261565 | 2.61486 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:18:35 | 12535276342765789886413067397751298459401752825434140137532226108277007607459893551909286982039192806951483535322173383880016812940903630893659114248379470 | PO_1253527634276578988641306 | {"dihedrals": [215.0, 180.0, 245.0], "hash": "12243443406779443866570559282050952692024324407235307823207690763342526160354569152656233551649901882745877649813373437250877449362180426595652443390895401", "id": "MD_1224344340677944386657055"} | MD_1224344340677944386657055 | null | [
"test_dih_beta180_2040"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8755760023222533673948762400799441831938124912275174547560121891728221922544657762193629352179817987213150818009397651710475848086386545665461871260385523 | CO_8755760023222533673948762 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.87688657,
0.97038268,
-0.9927097
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.88204742,
1.87765315,
-1.3632535
],
[
2.08974471,
-0.09265903,
-0.93197822
],
[
0.38683335,
2.85773845,
-0.8267626
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.88426971,
3.32905327,
-0.61463577
],
[
1.34227318,
3.71411992,
-1.16500991
],
[
-1.48124709,
2.742696,
-0.05222459
],
[
-0.93884044,
4.32173292,
-0.44091997
],
[
2.56171638,
3.21985949,
-1.42784895
],
[
3.3144565,
3.95453931,
-1.7093493
],
[
3.88484328,
1.53245319,
-1.59308156
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31314592,
-1.16497347,
-0.38921537
],
[
-0.52350819,
-0.62161635,
-1.86663093
],
[
-2.93111636,
-1.39705448,
-1.05443105
],
[
-1.95226473,
-1.49353756,
1.13759228
],
[
-4.11917718,
-1.92139307,
-0.55035764
],
[
-2.85161272,
-1.15249509,
-2.11194609
],
[
-4.22340627,
-2.23075609,
0.80231221
],
[
-4.96305785,
-2.0882938,
-1.21495452
],
[
-3.13696871,
-2.01372015,
1.64739288
],
[
-5.14852792,
-2.64181579,
1.19842848
],
[
-3.2115195,
-2.25471273,
2.70488236
],
[
-1.10390895,
-1.32312165,
1.79817239
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9190758067981578826972082786083652289012654966177334853145030038051360425778162712831709281502641618179311566230306427943853513981950642986362246232104244 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00053039,
0.00246346,
-0.00112841
],
[
-1.37095441,
-0.59661558,
0.36279529
],
[
0.00073708,
-0.00043261,
-0.00024512
],
[
-0.00275371,
-0.00105249,
-0.00001861
],
[
0.11490608,
-0.03909192,
0.05027761
],
[
1.80264964,
1.96707735,
-0.26206151
],
[
-0.02787097,
0.1224765,
0.03508154
],
[
-0.00301445,
0.00045634,
0.00174719
],
[
-0.05296622,
0.00283751,
-0.01960599
],
[
0.00028417,
-0.002411,
-0.00039465
],
[
-0.00294082,
0.0009967,
0.0015033
],
[
-0.00586194,
-0.00118076,
0.00314193
],
[
0.00044805,
-0.00109787,
-0.0004634
],
[
-0.95583705,
-1.43519255,
0.29491818
],
[
0.43330891,
-0.04584926,
-0.59514508
],
[
0.00215734,
0.00103395,
-0.00013088
],
[
0.00245111,
-0.00046934,
-0.0005967
],
[
-0.00155573,
0.0004688,
-0.00108847
],
[
0.080939,
0.02513474,
0.13635161
],
[
-0.00227446,
0.00045529,
0.00011801
],
[
-0.00031789,
0.00063703,
0.00008623
],
[
-0.00349271,
0.00009119,
-0.0016584
],
[
-0.00162618,
0.00123399,
-0.00283545
],
[
-0.00104819,
-0.00041363,
0.00069717
],
[
-0.00240208,
0.00057963,
0.0009247
],
[
-0.00178449,
0.00032962,
-0.00097473
],
[
-0.00171046,
-0.00246509,
-0.00129539
]
]
| null | []
| null | null | null | -17,661.25976 | null | 0.268002 | 2.680973 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:13:08 | 3543872598176340640187382537753794362254961366746935914271277803846678466851744653841031531471698954249747447629019184336975356338986261224184556042717164 | PO_3543872598176340640187382 | {"dihedrals": [151.0, 180.0, 287.0], "hash": "4661922990493189552287330111118941990126195153140530296136076639056996099519659466119354849486111668140273288266133386077669251675684557937720310713507736", "id": "MD_4661922990493189552287330"} | MD_4661922990493189552287330 | null | [
"test_dih_beta180_1247"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10315160273274571148100297404783826299360775410563515117549541094562956776466742439169929421209180353537431137775491561128146329912084146974570337249503437 | CO_1031516027327457114810029 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.25323662,
1.40705755,
-1.9331249
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.37421033,
2.22473203,
-2.14161959
],
[
0.89363889,
0.74889982,
-2.71887617
],
[
1.13290686,
2.32533129,
0.29378014
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.46755983,
2.40506891,
1.49119138
],
[
2.20167197,
3.0886137,
0.09771284
],
[
-0.11049799,
1.61289035,
1.72529706
],
[
1.00175708,
2.81440034,
2.24315502
],
[
2.79751932,
3.03237719,
-1.10258359
],
[
3.67026896,
3.67246285,
-1.22257451
],
[
2.9013712,
2.21580816,
-3.09007308
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33647384,
-1.14883797,
-0.41860424
],
[
-0.56258145,
-0.63129823,
-1.86598233
],
[
-3.03597795,
-1.02981975,
-0.91506574
],
[
-1.84810171,
-1.83322368,
1.01546897
],
[
-4.2250844,
-1.52928518,
-0.39298747
],
[
-3.03503332,
-0.51586663,
-1.87441106
],
[
-4.2257512,
-2.18419708,
0.83660821
],
[
-5.15290945,
-1.40984667,
-0.94660198
],
[
-3.03522062,
-2.3353739,
1.54200455
],
[
-5.15378941,
-2.57813655,
1.24310978
],
[
-3.02984039,
-2.84731386,
2.50107181
],
[
-0.91586003,
-1.95356624,
1.56512659
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2703664208706841954734581384805135871471339649807166196200225175449114283816342082178272051986488665474503715041073319145671830029115552171676097731375463 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00103347,
0.00230572,
0.00073594
],
[
-1.12168191,
-0.7078788,
0.73523849
],
[
0.00033856,
0.00099069,
-0.00140142
],
[
-0.00265675,
-0.00109715,
0.00157612
],
[
-0.05167974,
0.08535848,
-0.14473431
],
[
1.582732,
1.99868877,
-0.32966325
],
[
0.12041536,
0.06455177,
0.09231934
],
[
-0.00081574,
-0.00208024,
0.00316733
],
[
-0.05871167,
0.01394427,
-0.00561028
],
[
-0.00191412,
-0.00066677,
-0.0024967
],
[
-0.00146731,
-0.00185147,
0.00387015
],
[
-0.00346966,
-0.00493243,
0.00532553
],
[
-0.00177442,
0.00136468,
-0.00220024
],
[
-1.06200728,
-1.41531734,
-0.08563362
],
[
0.58784381,
-0.00785846,
-0.31864009
],
[
0.00164506,
-0.00018431,
-0.00083872
],
[
0.00293651,
0.00124079,
-0.0011231
],
[
-0.00149701,
0.00116925,
-0.00074236
],
[
0.02624817,
-0.03205047,
0.05527436
],
[
-0.00266808,
0.00103082,
-0.00019472
],
[
0.00046018,
0.00052199,
-0.00012895
],
[
-0.00396353,
0.00053275,
-0.00098181
],
[
-0.00159322,
0.00254318,
-0.00257548
],
[
-0.00123446,
-0.00052625,
0.0003479
],
[
-0.00233565,
0.00087596,
0.00121598
],
[
-0.00176509,
0.00090792,
-0.00063994
],
[
-0.00241749,
-0.00158337,
-0.00146614
]
]
| null | []
| null | null | null | -17,661.22805 | null | 0.261359 | 2.570695 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:25:43 | 12007361964511073353073733477548047112892952440209681793583907438872022238975539588250108890153435273164760495355803545389694101130738750824829283633491484 | PO_1200736196451107335307373 | {"dihedrals": [219.0, 180.0, 269.0], "hash": "8133536954995674906111965566998372106043320398487130675212263520225895861695054877262994174738950240410537833723930222405377276017243466732958386488395778", "id": "MD_8133536954995674906111965"} | MD_8133536954995674906111965 | null | [
"test_dih_beta180_2094"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 3218907100996012921625649967157159479224756621221365681492534275306966357463502599321170355618269719768444513292722090314785334502429340889122491508415058 | CO_3218907100996012921625649 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.92017884,
1.23317898,
-0.31869657
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.91405856,
2.09813695,
-0.79843193
],
[
2.15419273,
0.4061007,
0.34697151
],
[
0.32400203,
2.55554552,
-1.56481238
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.97578934,
2.741305,
-1.96340269
],
[
1.26671111,
3.38277022,
-2.00639856
],
[
-1.67986341,
2.33723963,
-1.36547789
],
[
-1.1737103,
3.65788168,
-2.33677217
],
[
2.52965109,
3.13894983,
-1.62732998
],
[
3.27481258,
3.83163388,
-2.0159707
],
[
3.95533048,
1.96342843,
-0.52440065
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3256993,
-1.15722796,
-0.40504553
],
[
-0.53732552,
-0.62095058,
-1.86753651
],
[
-2.93011346,
-1.39845084,
-1.05519508
],
[
-1.95226473,
-1.49353756,
1.13759228
],
[
-4.11788754,
-1.92462905,
-0.55170924
],
[
-2.84866717,
-1.15646324,
-2.11336608
],
[
-4.2217733,
-2.23508631,
0.80065122
],
[
-4.96097046,
-2.09397054,
-1.21679105
],
[
-3.13602229,
-2.01636377,
1.6465349
],
[
-5.14602531,
-2.64882715,
1.19607504
],
[
-3.21110254,
-2.25813536,
2.7038344
],
[
-1.10491131,
-1.32009753,
1.79848857
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6222703354598477933495650644555140284130116993643521458269940871824634285557344882167234389917296061312569415111256775403075467205762042232318024268753495 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00052686,
0.00089666,
-0.0012262
],
[
-1.54999628,
-0.49020536,
0.07477816
],
[
0.0011062,
-0.00002559,
-0.00019051
],
[
-0.00187575,
-0.0024478,
-0.00062774
],
[
0.26177763,
-0.09943879,
0.14523512
],
[
1.61928834,
1.96530427,
0.31183633
],
[
0.01082483,
0.14751389,
-0.15095615
],
[
-0.00276059,
0.00057517,
0.00092774
],
[
-0.00511251,
-0.02490509,
0.01878546
],
[
0.00059386,
-0.00288868,
0.00057338
],
[
-0.00390227,
-0.00027763,
0.00051923
],
[
-0.00649061,
-0.0001641,
0.00268893
],
[
0.00071318,
-0.0016053,
0.00081284
],
[
-0.87291557,
-1.44168076,
0.01770164
],
[
0.49910984,
-0.08343196,
-0.55322475
],
[
0.00205054,
0.00103569,
0.00077935
],
[
0.00441945,
-0.00061378,
-0.00100844
],
[
-0.00166068,
0.00051998,
-0.00100556
],
[
0.05914095,
0.02656736,
0.13760831
],
[
-0.0024077,
0.00096194,
0.00042827
],
[
0.00002378,
0.00087327,
0.00039317
],
[
-0.00381071,
0.00086895,
-0.0015972
],
[
-0.00179064,
0.00208436,
-0.00272627
],
[
-0.00114856,
0.00004718,
0.00080267
],
[
-0.00268718,
0.00167781,
0.00128065
],
[
-0.00141231,
0.00107781,
-0.00100042
],
[
-0.00160411,
-0.00231952,
-0.001588
]
]
| null | []
| null | null | null | -17,661.230858 | null | 0.273857 | 2.565494 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:06:50 | 11637116464859885845812624603217153784299402947257939911274012819323542291360350810245734563644598102647842199244059244076794167633511762899072802979889247 | PO_1163711646485988584581262 | {"dihedrals": [115.0, 180.0, 287.0], "hash": "11738372069891549973963345814235646561546238017843629827969114201419768403400744852151065810911171277854754216854999905100507913817130287092646165195070417", "id": "MD_1173837206989154997396334"} | MD_1173837206989154997396334 | null | [
"test_dih_beta180_797"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1560284653206412087266416942318783589960228526448582629493988102906454005923544224743346514371882875774022716431025142507154696130331718045939644792013846 | CO_1560284653206412087266416 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.66516634,
1.82772261,
0.10600098
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.68722942,
2.60325931,
-0.4607968
],
[
1.67455917,
1.5193063,
1.14747387
],
[
0.59227033,
1.87668486,
-2.06597858
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.45834918,
1.47424887,
-2.85152447
],
[
1.56166189,
2.61264975,
-2.59876727
],
[
-1.30380501,
1.22786802,
-2.36060277
],
[
-0.57837203,
2.01235516,
-3.69781539
],
[
2.58282855,
2.95360834,
-1.79731445
],
[
3.36134275,
3.5539055,
-2.26571616
],
[
3.54006861,
2.92394199,
0.12853026
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3174259,
-1.15708131,
-0.38547783
],
[
-0.51364016,
-0.64440579,
-1.86371934
],
[
-2.99270043,
-0.40094601,
-0.10715581
],
[
-1.89374414,
-2.51833236,
0.16850336
],
[
-4.17771532,
-0.95680218,
0.36508481
],
[
-2.95381445,
0.65307069,
-0.36887224
],
[
-4.22652567,
-2.29898441,
0.734326
],
[
-5.06753817,
-0.33756121,
0.44847103
],
[
-3.07898658,
-3.0795152,
0.63657537
],
[
-5.15321558,
-2.73156841,
1.10279796
],
[
-3.10217058,
-4.12573473,
0.93153045
],
[
-0.99671243,
-3.13214062,
0.10170654
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12100564386024007073872551468123894631863645359099905213109987973530681484926752198663141284552183169124971827287617309006443101206845958186422162708846249 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00107807,
0.00070115,
-0.001437
],
[
-1.7123562,
-0.94969827,
-0.43212477
],
[
0.00034603,
0.00065187,
-0.00043828
],
[
-0.00126918,
-0.00210519,
0.00045615
],
[
0.49437275,
0.22431935,
0.35305216
],
[
1.57324987,
2.19855096,
0.45864894
],
[
-0.0088182,
0.14867107,
-0.44664916
],
[
-0.00369385,
0.00074423,
-0.00103093
],
[
-0.08108206,
0.20207498,
-0.01414698
],
[
0.00136085,
-0.00287636,
0.00174861
],
[
-0.00500961,
-0.00027866,
-0.00005903
],
[
-0.00890819,
0.0014907,
0.00069131
],
[
0.00123043,
-0.00121559,
0.00145022
],
[
-0.65696423,
-1.66533062,
0.47333869
],
[
0.37166762,
-0.06472067,
-0.35071109
],
[
0.00353065,
0.00045148,
-0.00409373
],
[
0.00078493,
-0.00002346,
-0.00024219
],
[
-0.00081383,
0.0018069,
0.00008267
],
[
0.040804,
-0.10257307,
-0.04351879
],
[
-0.00195765,
0.00037688,
0.00025474
],
[
0.00102362,
-0.00017192,
-0.00121769
],
[
-0.00312168,
0.00224251,
0.00084935
],
[
-0.00078094,
0.00376104,
-0.00122583
],
[
-0.0007708,
-0.00045693,
0.00141579
],
[
-0.00122925,
0.00059339,
0.00283495
],
[
-0.00052631,
0.00172915,
0.00177331
],
[
-0.00214681,
0.0012851,
0.0002986
]
]
| null | []
| null | null | null | -17,661.15105 | null | 0.319565 | 2.742098 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:20:02 | 12413153584190865871007997903874913263833834672989413001913448601367171801760134246080256562118222171692494382732391261064034737985633651850585016616576870 | PO_1241315358419086587100799 | {"dihedrals": [75.0, 180.0, 215.0], "hash": "8700878653068947026350146193226210681361317638819691164992155986490018834252037670887729855086583995368593696116333668775091760287261606246238882930993468", "id": "MD_8700878653068947026350146"} | MD_8700878653068947026350146 | null | [
"test_dih_beta180_285"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 646728690119659843814267047551748458510689718958235919835170397337905423807969815560210685308878207057679740907906846816627900711041484563041554074155122 | CO_6467286901196598438142670 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.93317344,
1.04602991,
-0.66852406
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.92796881,
1.94217306,
-1.0867882
],
[
2.1895096,
0.05049055,
-0.3165765
],
[
0.32188688,
2.77137039,
-1.17047022
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99340973,
3.15495614,
-1.24593707
],
[
1.26711265,
3.6227853,
-1.5525157
],
[
-1.6323817,
2.64960085,
-0.65193873
],
[
-1.13476566,
4.15228128,
-1.30981085
],
[
2.53917614,
3.19991468,
-1.51131555
],
[
3.28336862,
3.92339466,
-1.84082795
],
[
3.97545426,
1.65906432,
-1.07379356
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31234089,
-1.17084307,
-0.39842767
],
[
-0.5266651,
-0.61377146,
-1.86743584
],
[
-1.81409351,
-2.01923881,
0.89863873
],
[
-3.06419953,
-0.86956991,
-0.80039497
],
[
-2.99585254,
-2.54060565,
1.41923989
],
[
-0.86117212,
-2.26686217,
1.36275872
],
[
-4.21539404,
-2.2246813,
0.82737932
],
[
-2.96397633,
-3.19545877,
2.28633855
],
[
-4.24834713,
-1.38569588,
-0.28421509
],
[
-5.13895443,
-2.63339112,
1.2295409
],
[
-5.1973724,
-1.13758649,
-0.75297336
],
[
-3.08854326,
-0.21453689,
-1.66994299
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12266741898526465475797690849915729525636215658883475514346295763953665577027169052853336856173650547422497172037960426835287102603709910946982004761550468 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00038962,
0.00169797,
-0.00121616
],
[
-1.44091119,
-0.48274912,
0.2773908
],
[
0.00102747,
-0.00044739,
-0.00042606
],
[
-0.00240366,
-0.00168018,
-0.00080839
],
[
0.18860454,
-0.09945234,
0.0923909
],
[
1.72354837,
1.94589751,
-0.03967353
],
[
-0.04920333,
0.15831986,
-0.06145535
],
[
-0.00270676,
0.00028568,
0.00079416
],
[
-0.02106771,
-0.01774746,
-0.00684626
],
[
0.0004577,
-0.00264557,
-0.00011248
],
[
-0.00353768,
0.00009261,
0.0001984
],
[
-0.00596993,
-0.00130648,
0.00180245
],
[
0.00063171,
-0.00149305,
-0.00003316
],
[
-0.95298658,
-1.46010487,
0.10557303
],
[
0.61786821,
-0.14305659,
-0.27595304
],
[
0.00283404,
0.00148449,
-0.00194328
],
[
0.00087245,
0.00012284,
-0.00103581
],
[
0.00008985,
-0.00034451,
0.00185819
],
[
-0.05450155,
0.10645511,
-0.1062369
],
[
-0.00098766,
-0.00001677,
0.00245842
],
[
0.00004187,
0.00057613,
0.00029291
],
[
-0.00074694,
-0.0011836,
0.00371566
],
[
0.00185435,
-0.00016631,
0.00331297
],
[
-0.00107194,
-0.00020853,
0.0006689
],
[
-0.00177797,
0.00081039,
0.00235688
],
[
0.00004926,
-0.0002253,
0.00215728
],
[
-0.00039654,
-0.00291455,
0.00076948
]
]
| null | []
| null | null | null | -17,661.235381 | null | 0.267833 | 2.599752 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:48:19 | 8507969965738944047732377202233506363980721655684062073714769887531812407659216727265571434305537615320732674940797643186497156172089269174214914119106616 | PO_8507969965738944047732377 | {"dihedrals": [135.0, 180.0, 77.0], "hash": "13045803064375535796710214322010600524941117812640309637528921065619009674597971042939110556812545363249321348933360926786340591465349809827723159411154235", "id": "MD_1304580306437553579671021"} | MD_1304580306437553579671021 | null | [
"test_dih_beta180_1012"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9323300974328190059056844988976182267006125972838320256890948632207622562893352950637693114952726588577911585521329660283782007989562608942374935859553607 | CO_9323300974328190059056844 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.40522647,
1.24150478,
-1.82174299
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.50370766,
2.08725845,
-2.04367232
],
[
1.18501647,
0.43367075,
-2.51295269
],
[
0.9712784,
2.51060664,
0.18074529
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.17020186,
2.73936738,
1.27105871
],
[
2.01864233,
3.29884581,
-0.02441584
],
[
-0.39069309,
1.95853441,
1.57470309
],
[
0.59576958,
3.29879947,
1.99512138
],
[
2.75832541,
3.08527372,
-1.12354465
],
[
3.60697948,
3.75471406,
-1.25482942
],
[
3.14326054,
1.95111138,
-2.90970379
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33637145,
-1.1507601,
-0.42206573
],
[
-0.56495306,
-0.62432218,
-1.86668571
],
[
-1.81260386,
-2.01913382,
0.89880679
],
[
-3.06419953,
-0.86956991,
-0.80039497
],
[
-2.99390257,
-2.54104124,
1.42051567
],
[
-0.85881756,
-2.26788917,
1.3607224
],
[
-4.21357555,
-2.22428538,
0.82980046
],
[
-2.96135232,
-3.19643891,
2.28718359
],
[
-4.24726196,
-1.38530941,
-0.28201705
],
[
-5.13713085,
-2.63171138,
1.2332058
],
[
-5.19687839,
-1.13518233,
-0.7483169
],
[
-3.09068228,
-0.21174476,
-1.66724365
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9179357420134210897527176210015280375287191978807964020965670673630326231415126564866629204725860930512776956426901899221262296681751877226578719846603039 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00123043,
0.00251801,
0.0006168
],
[
-1.18051892,
-0.74548951,
0.67129956
],
[
0.00002632,
0.00033819,
-0.00147543
],
[
-0.00313485,
-0.00070592,
0.00115068
],
[
-0.03734823,
0.08362038,
-0.11160021
],
[
1.73704399,
1.98744165,
-0.32927845
],
[
0.05608666,
0.07902296,
0.07163337
],
[
-0.00147633,
-0.00142672,
0.00342939
],
[
-0.04915612,
-0.0030122,
0.0060129
],
[
-0.00126302,
-0.00143691,
-0.00227613
],
[
-0.00153035,
-0.00052699,
0.00346021
],
[
-0.0039841,
-0.00404069,
0.00551335
],
[
-0.00118336,
0.00065905,
-0.00210576
],
[
-1.15166482,
-1.31365259,
-0.07425501
],
[
0.68886995,
-0.17424018,
-0.16491913
],
[
0.0019433,
-0.00023251,
-0.00182395
],
[
0.00165663,
0.00142512,
-0.00132664
],
[
0.00019583,
-0.00078143,
0.00186403
],
[
-0.05220364,
0.09738544,
-0.08927344
],
[
-0.00127889,
-0.00036791,
0.00180812
],
[
0.00007754,
0.00041686,
0.00040746
],
[
-0.00049452,
-0.00173113,
0.00360956
],
[
0.0019458,
-0.00097318,
0.00287266
],
[
-0.0013778,
-0.00030675,
0.00043844
],
[
-0.00200409,
0.00000931,
0.00164241
],
[
-0.000053,
-0.00065282,
0.00183808
],
[
-0.0004044,
-0.00325951,
0.00073712
]
]
| null | []
| null | null | null | -17,661.263899 | null | 0.266663 | 2.660013 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:34:56 | 1910913735145621710897493660386909003104977639835778215608659498483916106156998437213437612333857257996023709743389811545469034444599637811259074703444374 | PO_1910913735145621710897493 | {"dihedrals": [207.0, 180.0, 77.0], "hash": "9251344157653780110922472688783035966362449801598801940705857471229047920669980840390057141304613008329899874815688139256898369058077671840098770966069410", "id": "MD_9251344157653780110922472"} | MD_9251344157653780110922472 | null | [
"test_dih_beta180_1912"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9802808911560301902540432940369401003947509899734752151567124843405107029053021646044536267468648255730420815956386702265148344325808870533023801133841265 | CO_9802808911560301902540432 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.05592392,
1.65288259,
-2.00252238
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.20746448,
2.42699683,
-2.20506332
],
[
0.5145985,
1.21564598,
-2.83755295
],
[
1.3439411,
2.04202003,
0.36457347
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.85847627,
1.8891799,
1.63885845
],
[
2.44048329,
2.76751727,
0.17001447
],
[
0.2454224,
1.1018678,
1.78310752
],
[
1.52686073,
2.08258113,
2.3699692
],
[
2.84866308,
2.94800613,
-1.09446384
],
[
3.75099929,
3.54617705,
-1.21308629
],
[
2.59127021,
2.6087201,
-3.20363319
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33515048,
-1.14830614,
-0.41155887
],
[
-0.55097486,
-0.63498836,
-1.86625413
],
[
-1.91754533,
-1.57683445,
1.12020616
],
[
-2.96283542,
-1.30177387,
-1.02899042
],
[
-3.10565474,
-2.0837366,
1.63614437
],
[
-1.03844239,
-1.49370394,
1.75773048
],
[
-4.22666079,
-2.20058698,
0.81650912
],
[
-3.15793385,
-2.39321068,
2.67688761
],
[
-4.15445882,
-1.80935744,
-0.51708922
],
[
-5.15483732,
-2.59925437,
1.21794434
],
[
-5.02611683,
-1.89959053,
-1.16045452
],
[
-2.90643861,
-0.99260904,
-2.07102991
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6637106152349339029885395022140267978972125488039216747622828935882585600322834397476963891452251050050577751943239995111280485514770260840635154463835007 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0006207,
0.00316513,
0.0008253
],
[
-1.04073572,
-0.77906768,
0.89525926
],
[
0.00054053,
0.00215623,
-0.00117203
],
[
-0.00434848,
0.00064531,
0.00179
],
[
-0.05780911,
0.10654271,
-0.24421855
],
[
1.34507325,
2.06800169,
-0.36903622
],
[
0.21418822,
0.03259608,
0.11774277
],
[
-0.0009811,
-0.00325567,
0.00230534
],
[
-0.07363049,
0.05883471,
-0.00181584
],
[
-0.00521727,
0.00304943,
-0.00252646
],
[
-0.00188116,
-0.00401122,
0.00356562
],
[
-0.00368346,
-0.00693846,
0.00578047
],
[
-0.00301943,
0.00277905,
-0.00225904
],
[
-0.93803751,
-1.43105234,
-0.05701793
],
[
0.60426789,
-0.05890177,
-0.37805448
],
[
0.00361044,
-0.00100612,
-0.00115351
],
[
0.00433368,
0.00214843,
-0.00211351
],
[
0.0001917,
-0.00013701,
0.00236277
],
[
-0.03870521,
0.00777868,
0.00954484
],
[
-0.00141517,
-0.00009558,
0.00303396
],
[
0.00067379,
0.00072769,
-8.3e-7
],
[
-0.00135957,
-0.00119483,
0.00501741
],
[
0.00210072,
0.00165107,
0.00447563
],
[
-0.00145208,
-0.00083775,
0.00098951
],
[
-0.00228033,
-0.00038227,
0.00175015
],
[
0.00003246,
-0.00104867,
0.00257605
],
[
-0.00107728,
-0.00214683,
0.0023493
]
]
| null | []
| null | null | null | -17,661.189296 | null | 0.267891 | 2.494402 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:45:35 | 880616208092363947275719995941889481264794167572055165435138500851531819042943007827195986509632915531371758380474220522610931620145569633079000626278625 | PO_8806162080923639472757199 | {"dihedrals": [235.0, 180.0, 101.0], "hash": "9822660247542595789220174915406358132456403076109117189098568307982233810801212695737873022044003022441675705327090471118372156737436100047789762151425720", "id": "MD_9822660247542595789220174"} | MD_9822660247542595789220174 | null | [
"test_dih_beta180_2266"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 7670144463052381259185446171737387043207595082042612669617399500648767690210937790930007062504261737303688988065765921572225707070128260321369753294140446 | CO_7670144463052381259185446 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.87599096,
0.96975522,
-0.99471162
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.88039363,
1.876969,
-1.36722736
],
[
2.08858891,
-0.0933313,
-0.93392966
],
[
0.38683335,
2.85773845,
-0.8267626
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.88426971,
3.32905327,
-0.61463577
],
[
1.34158199,
3.71401013,
-1.16605867
],
[
-1.48124709,
2.742696,
-0.05222459
],
[
-0.93850039,
4.32146245,
-0.43879407
],
[
2.56055136,
3.2193666,
-1.4309031
],
[
3.31305928,
3.95380788,
-1.71352803
],
[
3.88260164,
1.53164662,
-1.59934426
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30773168,
-1.17407358,
-0.39259384
],
[
-0.51741464,
-0.61134042,
-1.86778958
],
[
-3.05749196,
-0.5382506,
-0.44236205
],
[
-1.81733561,
-2.37199019,
0.50598878
],
[
-4.23825766,
-1.08377573,
0.0484747
],
[
-3.07252664,
0.39400469,
-1.00300058
],
[
-4.21202591,
-2.27850838,
0.7672209
],
[
-5.18420723,
-0.57941076,
-0.13249505
],
[
-3.00045651,
-2.92225603,
0.99580192
],
[
-5.1365369,
-2.70486258,
1.14828795
],
[
-2.97322866,
-3.85180152,
1.55896523
],
[
-0.86870872,
-2.87285992,
0.69051728
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11151285774365421106181410830000496430640837985802678769820356624418387522882628753257020828654867451498541911235057354662222371260629503563893603216641113 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00072431,
0.00265655,
-0.00024733
],
[
-1.41935104,
-0.57341628,
0.33032403
],
[
0.00134086,
-0.00009655,
0.00060711
],
[
-0.00273815,
-0.0005245,
0.00152332
],
[
0.15409822,
-0.06420321,
0.04774035
],
[
1.8752402,
1.9527102,
-0.29803988
],
[
-0.08451035,
0.12200818,
0.01713277
],
[
-0.00305477,
0.00039685,
0.00180916
],
[
-0.03145421,
0.01248642,
0.01746847
],
[
0.00006877,
-0.00295264,
-0.00127274
],
[
-0.00332119,
0.00073571,
0.00208536
],
[
-0.00619581,
-0.00159571,
0.00368058
],
[
0.00088528,
-0.00116922,
0.0011691
],
[
-0.96839554,
-1.34516811,
0.2927694
],
[
0.55986631,
-0.11849109,
-0.42286732
],
[
0.00271468,
0.00113303,
-0.00192901
],
[
0.00087073,
-0.00026529,
-0.00142627
],
[
-0.00123698,
0.00154793,
-0.00005883
],
[
-0.06081797,
0.00484823,
0.00299661
],
[
-0.00221002,
0.00120856,
0.00102761
],
[
-0.00002091,
0.00063205,
-0.00005084
],
[
-0.00364251,
0.00171598,
0.00114996
],
[
-0.00100176,
0.00395081,
0.00037409
],
[
-0.00118114,
0.0000525,
0.00135757
],
[
-0.00184132,
0.00058042,
0.00241643
],
[
-0.00184292,
0.00122788,
0.00063755
],
[
-0.00299276,
-0.00000872,
-0.00037726
]
]
| null | []
| null | null | null | -17,661.272404 | null | 0.265301 | 2.72368 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:29:58 | 9373125854849030739069812503946576925819812608897262483366471015848902216487763722260346007023885761898890569568196714837651654443071536091658178704530397 | PO_9373125854849030739069812 | {"dihedrals": [151.0, 180.0, 233.0], "hash": "3111685657096113028620717927173282435306560942661755718308573097282209034750611764948355879476681446042316531496252876540200301513575613125448029689501241", "id": "MD_3111685657096113028620717"} | MD_3111685657096113028620717 | null | [
"test_dih_beta180_1238"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 11583046327575737677665480776810407024720843611561376949221343114846173827268787540180564611298425612278250179480677840599315400439725184521318821297424708 | CO_1158304632757573767766548 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.44879125,
2.1666382,
0.13240242
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.49748497,
2.887782,
-0.4562203
],
[
1.27567987,
2.15326763,
1.20432642
],
[
0.82606637,
1.49552969,
-2.11235458
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.02094033,
0.77366955,
-2.91506003
],
[
1.82381785,
2.17582088,
-2.6636379
],
[
-0.92562308,
0.5646642,
-2.52216176
],
[
-0.03317322,
1.10566971,
-3.87133555
],
[
2.63661853,
2.84941726,
-1.83462675
],
[
3.44350227,
3.39838657,
-2.3172722
],
[
3.18827049,
3.46420697,
0.15049041
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.29971636,
-1.14325863,
-0.32301953
],
[
-0.46444782,
-0.78081059,
-1.82572813
],
[
-3.07383242,
-0.6096718,
-0.53210818
],
[
-1.80514856,
-2.30229057,
0.60987349
],
[
-4.25305863,
-1.16230528,
-0.04442008
],
[
-3.11258587,
0.28589321,
-1.14998451
],
[
-4.21139135,
-2.29444754,
0.76771794
],
[
-5.20857401,
-0.70949181,
-0.29737019
],
[
-2.98491353,
-2.86253839,
1.09598912
],
[
-5.13345982,
-2.72807093,
1.14648572
],
[
-2.94362297,
-3.74019705,
1.73647743
],
[
-0.84642146,
-2.74428107,
0.87427214
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9094501665870363690287964411370953445940656574823066826489291570565453911671786935619586213411034110485725432679468091987810046435754977729733812485742805 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00198756,
-0.00070345,
-0.00081046
],
[
-1.71574657,
-1.30224555,
-0.56579655
],
[
0.00149027,
-0.00058176,
0.00051704
],
[
0.00050988,
-0.00485345,
0.00027004
],
[
0.62155359,
0.53162058,
0.60936397
],
[
1.35070574,
2.45110349,
-0.15789002
],
[
-0.00558248,
0.64066665,
-1.40598896
],
[
-0.00253247,
-0.00029918,
-0.00282971
],
[
-0.05429708,
0.75896192,
-0.5185529
],
[
0.00224141,
-0.00354532,
-0.00070798
],
[
-0.00363681,
-0.00140208,
-0.00051539
],
[
-0.00737219,
-0.00016569,
-0.00129069
],
[
0.00336605,
-0.00228269,
0.002769
],
[
-0.56930287,
-3.02073674,
2.29470684
],
[
0.44932518,
0.01258338,
-0.23302569
],
[
0.00390687,
0.00106863,
-0.00211644
],
[
-0.00156605,
-0.00417104,
0.00502674
],
[
0.00013121,
0.00198082,
-0.00039725
],
[
-0.06672876,
-0.07112852,
-0.02450036
],
[
-0.00142443,
0.00140449,
0.00025902
],
[
0.00281911,
0.00036268,
-0.00093275
],
[
-0.00309734,
0.00268788,
-0.0001471
],
[
-0.00106645,
0.00453047,
-0.00130052
],
[
-0.00036254,
0.00038783,
0.00111894
],
[
-0.00209259,
0.00210921,
0.00279461
],
[
-0.00116695,
0.00243606,
0.00075405
],
[
-0.00206126,
0.00021138,
-0.00077748
]
]
| null | []
| null | null | null | -17,660.557354 | null | 0.482578 | 3.835966 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:54:51 | 10612104522429338765497935083009820112362011499204358806676992977206138834190124874086069017421577925648635151563993950146594476929347459803834387764321379 | PO_1061210452242933876549793 | {"dihedrals": [55.0, 180.0, 239.0], "hash": "4588325662772175968596706506376606633937788240332473029171689240164440056747439172892608592708858465734706618745428164968558976520014634016724407616986482", "id": "MD_4588325662772175968596706"} | MD_4588325662772175968596706 | null | [
"test_dih_beta180_39"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 2480085889623375604284891459325480489364420027661708040492489860679740493753244676525853635435463189684062927006360629020805125792443600630703039927971801 | CO_2480085889623375604284891 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.83103409,
0.96177854,
-1.13934726
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.84542928,
1.87023763,
-1.48194703
],
[
2.00291773,
-0.10760502,
-1.21286156
],
[
0.44007613,
2.86944956,
-0.65460033
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.79099556,
3.35844391,
-0.29657036
],
[
1.40429676,
3.7240787,
-0.96705799
],
[
-1.37151131,
2.73377108,
0.2412851
],
[
-0.78995976,
4.32563763,
-0.00805748
],
[
2.58049808,
3.22111775,
-1.37355481
],
[
3.34262734,
3.95644495,
-1.62613049
],
[
3.81370292,
1.5179105,
-1.82226182
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31159592,
-1.16900531,
-0.39103046
],
[
-0.52106674,
-0.61888338,
-1.86748776
],
[
-2.12884529,
-2.53074799,
-0.41449646
],
[
-2.74126097,
-0.3821177,
0.48446432
],
[
-3.307167,
-3.08047791,
0.07809583
],
[
-1.4250376,
-3.15817765,
-0.9599036
],
[
-4.20825191,
-2.28132447,
0.77875315
],
[
-3.52255895,
-4.13374203,
-0.08336654
],
[
-3.92121404,
-0.93516678,
0.97948141
],
[
-5.12999622,
-2.70782717,
1.1660783
],
[
-4.62086932,
-0.30648984,
1.52521172
],
[
-2.52725286,
0.66697723,
0.64420711
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12432185439149833889659104736738065860923632161637377946129999147726396507826617006322269774750976752979708481211553619856440682073110245877898222349652905 | 1 | ORCA | DFT-ωB97X | null | [
[
0.000253,
0.0025574,
-0.00115219
],
[
-1.40989582,
-0.61720686,
0.40600284
],
[
0.00068713,
-0.00054472,
-0.00132562
],
[
-0.00298692,
-0.00043714,
-0.0000984
],
[
0.14517831,
-0.07281761,
0.03031749
],
[
2.18534394,
1.84050615,
-0.57170828
],
[
-0.07592443,
0.12021337,
0.05113189
],
[
-0.00300296,
0.00058582,
0.00165762
],
[
-0.02248164,
0.06399726,
-0.0017151
],
[
-0.00013914,
-0.00205803,
-0.00110243
],
[
-0.00347158,
0.00071555,
0.00121834
],
[
-0.00637259,
-0.00199674,
0.00202992
],
[
-0.00020631,
-0.00119735,
-0.00212803
],
[
-0.98697227,
-1.09431805,
0.38928868
],
[
0.41909171,
0.00780096,
-0.35110981
],
[
0.00292422,
0.00102394,
-0.00172654
],
[
0.00112679,
-0.00002153,
-0.00105549
],
[
0.00027187,
-0.00176902,
-0.00032045
],
[
-0.23892284,
-0.22666902,
0.0501836
],
[
-0.00078062,
-0.00237665,
0.00037508
],
[
0.00045844,
-0.00032384,
-0.00021812
],
[
-0.00130267,
-0.00389089,
0.00016441
],
[
0.00157556,
-0.00324281,
-0.00086862
],
[
-0.00100099,
-0.00073383,
0.00054057
],
[
-0.00135677,
-0.00171584,
0.00119818
],
[
-0.00042487,
-0.00241212,
0.00014645
],
[
-0.00166854,
-0.0036684,
0.00027402
]
]
| null | []
| null | null | null | -17,661.240097 | null | 0.272163 | 2.913768 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:04 | 4388677956145553660986000921387897877158596147306221653569300687284731987832574811468129012616679975953937138421689188210707878137467812632410275190767253 | PO_4388677956145553660986000 | {"dihedrals": [159.0, 180.0, 5.0], "hash": "7550572415116957420522836860710062273892701669612962514667441135080818114931649693834995018880534711670852456960713845796700548722702656707115197035400837", "id": "MD_7550572415116957420522836"} | MD_7550572415116957420522836 | null | [
"test_dih_beta180_1300"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1189910710351790219711482944070432594763772997577690829506583305475608302128017644987355729551276719740596864644140484804414312808042360444027234752647485 | CO_1189910710351790219711482 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.82899135,
1.50186176,
-0.05423784
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.83252247,
2.32599219,
-0.58398771
],
[
1.97855179,
0.91181632,
0.84617447
],
[
0.41790522,
2.2448245,
-1.87581917
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.78996477,
2.15760149,
-2.52101734
],
[
1.36792329,
3.03279903,
-2.37016516
],
[
-1.56574992,
1.843477,
-1.95889068
],
[
-0.97796036,
2.90967511,
-3.16749906
],
[
2.54533506,
3.05349769,
-1.72749776
],
[
3.30175861,
3.70456709,
-2.1634711
],
[
3.80687528,
2.39927577,
-0.11202754
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32909571,
-1.15130976,
-0.40309458
],
[
-0.53644831,
-0.62333348,
-1.86783396
],
[
-2.93226442,
-1.39158415,
-1.05412151
],
[
-1.95226473,
-1.49353756,
1.13759228
],
[
-4.12308751,
-1.91000786,
-0.54955421
],
[
-2.84935235,
-1.15148117,
-2.11294499
],
[
-4.22697025,
-2.22042202,
0.80276327
],
[
-4.96836195,
-2.07335136,
-1.21336902
],
[
-3.13847455,
-2.00976339,
1.64734713
],
[
-5.15353745,
-2.62779324,
1.19936967
],
[
-3.21405782,
-2.2518283,
2.70455304
],
[
-1.10313259,
-1.32475164,
1.79729217
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7522944466511317739452261196473147452888167127735716899877862864036670651390850181890730675904198817997500576135175242976593335893087692958068202454103574 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00066587,
0.00077498,
-0.00145735
],
[
-1.63738406,
-0.6737398,
-0.18758747
],
[
0.00099607,
0.00017033,
0.00015529
],
[
-0.00138379,
-0.00238415,
0.00010444
],
[
0.36385686,
0.00967437,
0.22798836
],
[
1.51059259,
2.08605152,
0.56802665
],
[
0.01884172,
0.07094951,
-0.24935141
],
[
-0.00325886,
0.00087272,
0.00046981
],
[
-0.02666612,
0.03860916,
0.08177654
],
[
0.00072953,
-0.00267748,
0.00145492
],
[
-0.00426908,
-0.00002047,
0.00026724
],
[
-0.00758277,
0.00082802,
0.00227955
],
[
0.00075105,
-0.00150854,
0.00123906
],
[
-0.7630629,
-1.50119474,
-0.01115049
],
[
0.50402803,
-0.0524367,
-0.5589544
],
[
0.00188942,
0.00056765,
0.00056815
],
[
0.00441358,
-0.0000476,
-0.0010094
],
[
-0.00141856,
-0.00004383,
-0.0012895
],
[
0.05134085,
0.02430372,
0.13216421
],
[
-0.00202597,
0.00003401,
0.00025873
],
[
0.00056183,
0.00026996,
0.00024041
],
[
-0.00370567,
0.00033141,
-0.00199621
],
[
-0.00124406,
0.00087149,
-0.00329772
],
[
-0.00114395,
-0.00002577,
0.0008508
],
[
-0.00242881,
0.00079444,
0.00101434
],
[
-0.00128456,
0.0009064,
-0.00115118
],
[
-0.00180823,
-0.00193065,
-0.00161339
]
]
| null | []
| null | null | null | -17,661.235835 | null | 0.290323 | 2.637452 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:25:58 | 1281787013128096378955645525916302757358266982535555643537494441887008784270501432811728382320162456144272943197122899937829137013991316059206840204896434 | PO_1281787013128096378955645 | {"dihedrals": [95.0, 180.0, 287.0], "hash": "8251952754904821525738668597620767605780167314033894657276698630165957431033656748109525021125503591367362521523254943498274896592232814026727433336355478", "id": "MD_8251952754904821525738668"} | MD_8251952754904821525738668 | null | [
"test_dih_beta180_547"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 1480917758624037857299659569906941184207757698072783329577785315759356028138689654014196480794738310595802253373295894885811020386439494512454353684695809 | CO_1480917758624037857299659 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.44662833,
2.16976065,
0.13197553
],
[
0.62705137,
1.46815227,
-0.7118151
],
[
2.49370417,
2.89307909,
-0.45690331
],
[
1.27243959,
2.15762478,
1.20380283
],
[
0.82606634,
1.4955297,
-2.1123546
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.02094036,
0.77366955,
-2.91506004
],
[
1.82258648,
2.1774069,
-2.6640288
],
[
-0.92562311,
0.5646642,
-2.52216175
],
[
-0.03250084,
1.10501809,
-3.87168352
],
[
2.63357255,
2.85364163,
-1.83527507
],
[
3.43909908,
3.40445933,
-2.31815436
],
[
3.1823157,
3.47258007,
0.14951009
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30044776,
-1.14272717,
-0.32419061
],
[
-0.46778335,
-0.78144044,
-1.82556157
],
[
-1.81057422,
-2.24822074,
0.68157567
],
[
-3.07460651,
-0.6873261,
-0.62805758
],
[
-2.99277052,
-2.81261539,
1.15543425
],
[
-0.85215375,
-2.64191272,
1.01438659
],
[
-4.22094172,
-2.31066554,
0.73680831
],
[
-2.95311999,
-3.64417496,
1.85462992
],
[
-4.2593894,
-1.24194822,
-0.15591899
],
[
-5.1453104,
-2.74861266,
1.10475009
],
[
-5.21432546,
-0.84165254,
-0.48732033
],
[
-3.11623152,
0.15635767,
-1.31572301
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8458433639217146441310866568137830899088875833483773016547215427087707542082477345373941180100472844882623791121186547369072481831761439016006785672301646 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00062419,
-0.00227231,
-0.00006518
],
[
-1.71881823,
-1.29471952,
-0.56339589
],
[
0.00354361,
0.00001948,
-0.00126639
],
[
0.00199717,
-0.00467385,
-0.00159691
],
[
0.61920993,
0.53707114,
0.60529417
],
[
1.34229574,
2.45463687,
-0.15144076
],
[
-0.00088248,
0.63510552,
-1.41083325
],
[
-0.00239034,
0.00025791,
0.00208306
],
[
-0.0473815,
0.76345789,
-0.51876253
],
[
0.00117957,
-0.0035859,
0.00563879
],
[
-0.00385008,
-0.00270603,
0.00112079
],
[
-0.00774265,
-0.0015341,
-0.00077398
],
[
0.00216959,
-0.00499379,
0.00099498
],
[
-0.5728676,
-3.03351802,
2.33034518
],
[
0.50310205,
-0.18976152,
-0.25146516
],
[
0.00915193,
-0.00284456,
0.00087218
],
[
-0.0019697,
-0.00408488,
0.00075327
],
[
-0.00193847,
-0.00090664,
0.00057929
],
[
-0.1286597,
0.15684324,
-0.05623427
],
[
0.00127902,
-0.00210277,
0.00235699
],
[
0.0028122,
0.00007615,
-0.00056775
],
[
-0.00181269,
0.00066648,
0.00102587
],
[
0.00269443,
-0.00155549,
0.00197583
],
[
0.00067119,
-0.00251838,
0.00311055
],
[
-0.00158891,
-0.00006864,
0.00270967
],
[
-0.00124352,
0.00096037,
0.00086534
],
[
0.00041524,
0.00275135,
-0.0033239
]
]
| null | []
| null | null | null | -17,660.550311 | null | 0.491491 | 3.867935 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:24:39 | 6183195967374636431055800664714691880425221936066594595303605376795169395520946456651446367231494301519474502469831617893840730929528379752123857148142206 | PO_6183195967374636431055800 | {"dihedrals": [55.0, 180.0, 65.0], "hash": "786901913223488812783876991060699610186482827747025911146529050669706539295387442322413528049160452625141233738664015919396660918633452758960744070172440", "id": "MD_7869019132234888127838769"} | MD_7869019132234888127838769 | null | [
"test_dih_beta180_10"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 8097098650648027863862517313660708329161423290649729527301161391249578765016066423095195263621749810564537763260530938645036564673004474391194851270741431 | CO_8097098650648027863862517 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.19909651,
1.46905292,
-1.96068742
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.32720216,
2.27651204,
-2.16671777
],
[
0.79092061,
0.86578641,
-2.76675392
],
[
1.18666694,
2.25773329,
0.32029907
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.56684985,
2.28242141,
1.54424993
],
[
2.26181588,
3.0125999,
0.12458377
],
[
-0.01873238,
1.48930818,
1.75536135
],
[
1.13715074,
2.63607651,
2.29807752
],
[
2.80788636,
3.01425121,
-1.10007963
],
[
3.68783395,
3.6445602,
-1.21920812
],
[
2.81566556,
2.31532543,
-3.134872
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33440847,
-1.15333052,
-0.42054295
],
[
-0.55982608,
-0.63152676,
-1.86663519
],
[
-2.02781608,
-2.56328579,
-0.21066441
],
[
-2.85113893,
-0.35001808,
0.26104155
],
[
-3.21577317,
-3.11241648,
0.26017696
],
[
-1.23715853,
-3.21700278,
-0.57661514
],
[
-4.22685404,
-2.28013011,
0.73575053
],
[
-3.35167959,
-4.19105197,
0.25999349
],
[
-4.03985143,
-0.90142337,
0.73554406
],
[
-5.15577334,
-2.70616291,
1.10626397
],
[
-4.8247305,
-0.24621634,
1.10591085
],
[
-2.70698496,
0.7250233,
0.26025203
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3238675958584985918376679721561742832386586766730024140775096407456973702643311636564389717041383173567947407632460393350691941269032488325082300096189691 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00075461,
0.00300254,
0.00083071
],
[
-1.09806346,
-0.67622109,
0.7746212
],
[
0.00026398,
0.00133309,
-0.00198194
],
[
-0.00357865,
-0.00004723,
0.00158474
],
[
-0.06333591,
0.06967013,
-0.18655963
],
[
1.82935649,
1.89970076,
-0.52657513
],
[
0.12125024,
0.07142551,
0.10312525
],
[
-0.00048796,
-0.00241112,
0.00354037
],
[
-0.03856834,
-0.0001409,
0.00546381
],
[
-0.00328364,
0.0015682,
-0.00248575
],
[
-0.00089753,
-0.00219187,
0.00452358
],
[
-0.00294407,
-0.00624775,
0.00541622
],
[
-0.00258008,
0.00190645,
-0.00259254
],
[
-1.07077097,
-1.13317523,
0.08603449
],
[
0.47731427,
-0.14067563,
-0.30312996
],
[
0.00224945,
-0.00066516,
-0.00254067
],
[
0.00269158,
0.00181712,
-0.00156167
],
[
0.00054772,
-0.00176174,
0.0002305
],
[
-0.14985166,
-0.06662464,
0.03514628
],
[
-0.00004318,
-0.0031279,
0.00114648
],
[
0.00128955,
0.00072356,
-0.00029882
],
[
-0.00113539,
-0.0045761,
0.0014474
],
[
0.00285529,
-0.00368685,
0.00026133
],
[
-0.00074469,
-0.00107596,
0.00071238
],
[
-0.00081664,
-0.00200082,
0.0024135
],
[
0.00036608,
-0.00252862,
0.00052875
],
[
-0.0018371,
-0.00398875,
0.00069914
]
]
| null | []
| null | null | null | -17,661.238927 | null | 0.259234 | 2.689366 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:14:37 | 3158372563504579154337359778416320603277945354354185779541210566763893505672641930660639438563900839377362044315008527336840017018973906820180207949505945 | PO_3158372563504579154337359 | {"dihedrals": [223.0, 180.0, 17.0], "hash": "6438043836296656281785014310382897349831522259472827643156191073929841138762842941171096799099672609481040392562845482254828035270686419719217280889384763", "id": "MD_6438043836296656281785014"} | MD_6438043836296656281785014 | null | [
"test_dih_beta180_2102"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 4066527164839134839583240766828791007108113134608370792289455643235076471547377791255664286837417129685530654250360267036266490952173515012474571924986043 | CO_4066527164839134839583240 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.90811216,
1.28026812,
-0.25918628
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.90346216,
2.13677019,
-0.75084365
],
[
2.13001235,
0.49560524,
0.45986377
],
[
0.33564747,
2.49993334,
-1.6350588
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.95164554,
2.63616322,
-2.09020336
],
[
1.27936938,
3.31967514,
-2.08868723
],
[
-1.6698049,
2.25136982,
-1.49633103
],
[
-1.15306425,
3.52490523,
-2.5240255
],
[
2.53128519,
3.12182713,
-1.65081485
],
[
3.27817007,
3.80616664,
-2.05080824
],
[
3.93622395,
2.03857307,
-0.43266589
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3284583,
-1.15424246,
-0.40596097
],
[
-0.53834766,
-0.62313041,
-1.8675657
],
[
-2.82891905,
-1.64482193,
-1.07981594
],
[
-2.04891579,
-1.26289746,
1.15961518
],
[
-4.01184031,
-2.18573501,
-0.57944376
],
[
-2.67479518,
-1.58127838,
-2.15546628
],
[
-4.21320921,
-2.26302181,
0.79467545
],
[
-4.77613068,
-2.54409113,
-1.26445721
],
[
-3.22838203,
-1.79803418,
1.66463305
],
[
-5.13489435,
-2.68357751,
1.18889068
],
[
-3.37977177,
-1.85487951,
2.7397613
],
[
-1.28357178,
-0.89209942,
1.83843122
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5803722180167606566302422610293845701373369733947302962168311773371086995198313691217781115864147399132158502759383439023493490588253417324509308347393053 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00052334,
0.0009886,
-0.00122034
],
[
-1.56016849,
-0.51209652,
0.02839801
],
[
0.00090364,
-0.00000436,
0.0001293
],
[
-0.00155438,
-0.00231572,
-0.00052017
],
[
0.27052687,
-0.08737516,
0.15342428
],
[
1.62003611,
1.97547705,
0.35357664
],
[
0.0279377,
0.13520913,
-0.15939441
],
[
-0.00289687,
0.00068479,
0.00106743
],
[
-0.00790763,
-0.01839153,
0.02453117
],
[
0.00063555,
-0.00258097,
0.00116909
],
[
-0.00382877,
0.000071,
0.00073202
],
[
-0.00667773,
0.00027518,
0.00314031
],
[
0.00047705,
-0.00136666,
0.00114005
],
[
-0.87101342,
-1.39892788,
0.01965323
],
[
0.47806293,
-0.14912666,
-0.58090099
],
[
0.00206145,
0.00066081,
0.0009282
],
[
0.00445331,
-0.00060011,
-0.00106501
],
[
-0.00156688,
-0.00036079,
-0.0011466
],
[
0.06161773,
0.06420158,
0.16162448
],
[
-0.00186488,
-0.00038679,
0.00033441
],
[
-0.0000349,
0.00051183,
0.00026525
],
[
-0.00302513,
-0.00129174,
-0.00209717
],
[
-0.00122182,
-0.00004915,
-0.00316738
],
[
-0.00084667,
-0.00061216,
0.00084356
],
[
-0.00198262,
-0.00042086,
0.00090678
],
[
-0.00090411,
-0.00028613,
-0.00118227
],
[
-0.00174137,
-0.00188678,
-0.00116985
]
]
| null | []
| null | null | null | -17,661.23841 | null | 0.275474 | 2.579155 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:50:46 | 6699791127041218611914875832802878938238836945812016454968113322638048990693899930752258498017666784207044635918321026263434556353556477031910769303905284 | PO_6699791127041218611914875 | {"dihedrals": [111.0, 180.0, 299.0], "hash": "7973213443289966451929523698338763650897490612677449787760813426164114790351323397536129416734296967207882619898023910334731536410360511087751628132958313", "id": "MD_7973213443289966451929523"} | MD_7973213443289966451929523 | null | [
"test_dih_beta180_749"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10290301702431244147023911341805921390366531490391683272413466909704898552654260905130243705207487261082306948477251219706637337841737845514661662467021520 | CO_1029030170243124414702391 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.77245395,
0.97148147,
-1.28678218
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.7972468,
1.87718834,
-1.60798777
],
[
1.89178654,
-0.08775783,
-1.49231029
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.67417475,
3.34838092,
0.01484755
],
[
1.48054166,
3.7094308,
-0.77937863
],
[
-1.2417003,
2.68785499,
0.52290602
],
[
-0.61125548,
4.27758987,
0.40360803
],
[
2.60037392,
3.21502796,
-1.3311758
],
[
3.37249391,
3.94738341,
-1.56121533
],
[
3.72049402,
1.53173178,
-2.06169157
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32060543,
-1.15749645,
-0.39236108
],
[
-0.52734448,
-0.62207166,
-1.86709622
],
[
-1.95480506,
-1.46412258,
1.14633467
],
[
-2.92222868,
-1.41709988,
-1.05813831
],
[
-3.14069054,
-1.98106704,
1.656433
],
[
-1.11035861,
-1.27611586,
1.80660468
],
[
-4.22041849,
-2.22034735,
0.80744626
],
[
-3.2236644,
-2.20276571,
2.71745778
],
[
-4.11083798,
-1.93747743,
-0.55035021
],
[
-5.1458108,
-2.62825013,
1.20618751
],
[
-4.95053133,
-2.12080846,
-1.21605445
],
[
-2.83660915,
-1.19095067,
-2.11922289
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12914416917791348445674886245746270751446569484817057663590765437483700475672416567847777871757996946199763040085033206086591143548812785255801863141110321 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00060532,
0.00223996,
-0.00044816
],
[
-1.40128342,
-0.69955012,
0.44261529
],
[
0.00107384,
0.0002735,
-0.00038362
],
[
-0.0029766,
-0.000703,
0.0012235
],
[
0.09204377,
-0.0086896,
0.00191446
],
[
1.85219184,
1.99503459,
-0.36802547
],
[
-0.01717903,
0.08725733,
0.06860717
],
[
-0.00242062,
0.00022218,
0.00241141
],
[
-0.06052298,
0.01215468,
0.00100647
],
[
-0.00018591,
-0.00227217,
-0.00136642
],
[
-0.00311533,
-0.00022281,
0.00271775
],
[
-0.00566225,
-0.001739,
0.00413332
],
[
0.00043602,
-0.00120975,
-0.00105935
],
[
-0.96611726,
-1.36266566,
0.28154769
],
[
0.54897727,
0.00029962,
-0.47398286
],
[
0.00265,
0.00055993,
-0.00153467
],
[
0.00115369,
0.00039529,
-0.00063117
],
[
0.00014105,
0.0004726,
0.00194175
],
[
-0.03346369,
-0.02233985,
0.02217943
],
[
-0.0014127,
0.0002628,
0.00231317
],
[
0.00034583,
0.00031486,
0.00020669
],
[
-0.00111491,
-0.00019539,
0.00389938
],
[
0.00115366,
0.00170366,
0.00349576
],
[
-0.00132787,
-0.0001568,
0.00083589
],
[
-0.00223184,
0.00056971,
0.00154399
],
[
-0.00064598,
0.00006503,
0.00243594
],
[
-0.00111192,
-0.00208157,
0.00240264
]
]
| null | []
| null | null | null | -17,661.296487 | null | 0.265197 | 2.747038 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:36:12 | 371098567326571465618722653996969510689751922253496895805134841497100738062531232297480452941997698041774629189682628895382862939712599366046246886411566 | PO_3710985673265714656187226 | {"dihedrals": [167.0, 180.0, 107.0], "hash": "8432742259536369855902625117276414510408643072711912380072518153757165200214103273681498520766200411392343451109082163286821800717195604931564185037378114", "id": "MD_8432742259536369855902625"} | MD_8432742259536369855902625 | null | [
"test_dih_beta180_1417"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 3653086932575441941097635041143954886531813616300633779942657179258887935495908493770022170211675248474846050828421107849691732771826528816411038340913486 | CO_3653086932575441941097635 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.58552751,
1.96353099,
0.13184905
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.617114,
2.71779428,
-0.44623505
],
[
1.52765663,
1.77329825,
1.19957389
],
[
0.68010901,
1.72318507,
-2.10250216
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.29334938,
1.19128763,
-2.9101545
],
[
1.65920268,
2.4371986,
-2.64606486
],
[
-1.16418772,
0.96384377,
-2.45582747
],
[
-0.3758064,
1.65010105,
-3.80706479
],
[
2.60300243,
2.91193179,
-1.81807856
],
[
3.39204077,
3.49128878,
-2.29500068
],
[
3.41016492,
3.14040663,
0.16207663
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31475767,
-1.14890518,
-0.36549853
],
[
-0.50051968,
-0.68161547,
-1.85436664
],
[
-1.83852837,
-1.89493267,
0.98278626
],
[
-3.04864492,
-0.9708378,
-0.87320613
],
[
-3.02532853,
-2.39662145,
1.50963788
],
[
-0.89883067,
-2.05841082,
1.50686042
],
[
-4.22868833,
-2.18341239,
0.84231107
],
[
-3.01125605,
-2.95508627,
2.44223258
],
[
-4.23953025,
-1.46759886,
-0.35192188
],
[
-5.15627743,
-2.57628265,
1.25089324
],
[
-5.17507186,
-1.29984348,
-0.87967756
],
[
-3.06396273,
-0.42112364,
-1.81388564
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3369177573380111810225727030418673141391396161896391575146579533664152142568453216234754544132374955702455075416643374184760387190996344935571477476480166 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00101071,
0.00049502,
-0.00139425
],
[
-1.70393366,
-1.11141881,
-0.47963536
],
[
0.00032484,
0.00081307,
0.00013534
],
[
-0.00111261,
-0.00215757,
0.00040658
],
[
0.55099097,
0.3294018,
0.45121923
],
[
1.35409796,
2.34619706,
0.3879063
],
[
-0.04987422,
0.28759723,
-0.74558229
],
[
-0.00336004,
0.00054552,
-0.00162341
],
[
-0.08171978,
0.39917715,
-0.07319055
],
[
0.00116145,
-0.00118872,
0.00141958
],
[
-0.00470661,
0.00000718,
-0.00073073
],
[
-0.00879625,
0.00162928,
-0.00049138
],
[
0.00128171,
-0.00040466,
0.00140835
],
[
-0.53704917,
-2.27822356,
0.79040471
],
[
0.55384411,
0.03108665,
-0.24073116
],
[
0.00362519,
0.00047603,
-0.00369045
],
[
-0.00128185,
-0.00008733,
0.00195816
],
[
0.00067634,
-0.00070265,
0.00111314
],
[
-0.07575181,
0.00142664,
-0.09799288
],
[
-0.00076411,
-0.00089397,
0.00151472
],
[
0.00094822,
-0.0001984,
-0.00160499
],
[
-0.00043067,
-0.00122306,
0.00303996
],
[
0.00236316,
-0.00160108,
0.00205791
],
[
-0.00101433,
0.00007304,
0.00017824
],
[
-0.00166179,
0.00047874,
0.00151506
],
[
0.00043651,
0.00087615,
0.00146786
],
[
0.00069574,
-0.00218075,
0.0009223
]
]
| null | []
| null | null | null | -17,660.993206 | null | 0.373298 | 2.736548 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:10:17 | 8779641985934204437371554609291755871825184151332035397173503571768225597484366134545578033088019439304648543948873659316026833261246466795835296752110202 | PO_8779641985934204437371554 | {"dihedrals": [67.0, 180.0, 83.0], "hash": "2580234564750851691315207648325371589606516913757026971821795557329455281613693004621383679676890877025106267267486425306200855205489446662731528374143441", "id": "MD_2580234564750851691315207"} | MD_2580234564750851691315207 | null | [
"test_dih_beta180_163"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 7079139578366088707580383023976467618523431013069369893417479785310962611024447910692931643479830638441862721406548257520311968430036173237760415691581106 | CO_7079139578366088707580383 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.57671816,
1.08411878,
-1.62830418
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.64461537,
1.96133835,
-1.8804669
],
[
1.51413155,
0.13255055,
-2.14692917
],
[
0.76470091,
2.70600539,
-0.04051809
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.20718807,
3.08723072,
0.84995228
],
[
1.78217485,
3.52396055,
-0.27066663
],
[
-0.75873403,
2.34057865,
1.24341246
],
[
0.07010541,
3.82232654,
1.4834177
],
[
2.69523959,
3.15058566,
-1.18160995
],
[
3.51157468,
3.85283783,
-1.3422395
],
[
3.41548408,
1.70387794,
-2.59950577
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33112045,
-1.15704758,
-0.41821943
],
[
-0.55145538,
-0.61481025,
-1.8684151
],
[
-3.0399403,
-0.47838098,
-0.33283513
],
[
-1.83631454,
-2.43164657,
0.3969956
],
[
-4.22071527,
-1.02654107,
0.15574207
],
[
-3.04035927,
0.50435913,
-0.79772612
],
[
-4.21416311,
-2.28219854,
0.76174108
],
[
-5.15187305,
-0.4731696,
0.06268878
],
[
-3.01981533,
-2.98478505,
0.88195424
],
[
-5.13907947,
-2.70877528,
1.14154232
],
[
-3.00542473,
-3.96175353,
1.35871055
],
[
-0.90079135,
-2.9788109,
0.49962825
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10503867082060978461917660351659520843737571002820748224576594717246336927546680983325586359751303572763515184889713758455895155938162339370857230592541292 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00091177,
0.00257518,
0.00020804
],
[
-1.30748926,
-0.74575573,
0.60962943
],
[
0.00048732,
0.00038982,
-0.00117779
],
[
-0.00323464,
-0.00062116,
0.00119999
],
[
0.02298215,
0.02897523,
-0.09552996
],
[
1.93401227,
1.9615944,
-0.40678569
],
[
-0.01365707,
0.09067557,
0.05828969
],
[
-0.00204421,
-0.00060442,
0.00298169
],
[
-0.03851057,
-0.00930985,
0.02824092
],
[
-0.00099672,
-0.0020808,
-0.00217489
],
[
-0.00263953,
-0.0003206,
0.0028501
],
[
-0.00497242,
-0.00301205,
0.00479285
],
[
-0.00064225,
-0.00034155,
-0.00196132
],
[
-1.12979399,
-1.16549916,
0.10461046
],
[
0.58556347,
-0.14183822,
-0.29793166
],
[
0.0018417,
0.00017472,
-0.00152364
],
[
0.00213421,
0.00063803,
-0.00165315
],
[
-0.00138427,
0.00138466,
-0.00057187
],
[
-0.02610974,
-0.02324241,
-0.00555265
],
[
-0.00253233,
0.00018045,
0.00002322
],
[
-0.00025296,
-0.00003373,
-0.00087916
],
[
-0.00371683,
0.00165865,
0.0002005
],
[
-0.00150246,
0.00296169,
-0.00135035
],
[
-0.0012794,
-0.00029109,
0.00123802
],
[
-0.00205095,
0.00001883,
0.00153156
],
[
-0.0021539,
0.00134276,
0.00090691
],
[
-0.00296939,
0.00038079,
0.00038875
]
]
| null | []
| null | null | null | -17,661.318147 | null | 0.261435 | 2.784552 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:33:01 | 7480296249292092697296850408061175568033924126033452238985061700838333450850220903066166150352902904730163525517813237080900404407402811532706620809372667 | PO_7480296249292092697296850 | {"dihedrals": [191.0, 180.0, 227.0], "hash": "12923984966440112004763380269320066229595815252602845520608653097435226864988168169310543358899446393580824648521238212785022024438137243852576463869347396", "id": "MD_1292398496644011200476338"} | MD_1292398496644011200476338 | null | [
"test_dih_beta180_1737"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10459789823131747085235002550767269486240474297313585349009820981947668743162489768593181139659717832414825593364109610672511548447303005685064418206584621 | CO_1045978982313174708523500 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.57690482,
1.08421166,
-1.62816556
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.64481461,
1.96155603,
-1.88052194
],
[
1.51438247,
0.13256186,
-2.14671353
],
[
0.76470091,
2.70600539,
-0.04051809
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.20718807,
3.08723072,
0.84995228
],
[
1.78214049,
3.52407945,
-0.27073235
],
[
-0.75873403,
2.34057865,
1.24341246
],
[
0.06974744,
3.82295895,
1.48279352
],
[
2.69529956,
3.15076814,
-1.18173485
],
[
3.51154179,
3.85314341,
-1.34242101
],
[
3.41571451,
1.70414393,
-2.59957131
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33220753,
-1.15455227,
-0.41674229
],
[
-0.55217746,
-0.61556986,
-1.86802617
],
[
-3.07204356,
-0.74253246,
-0.70013153
],
[
-1.8016083,
-2.13591783,
0.79783323
],
[
-4.25301798,
-1.26022443,
-0.17995591
],
[
-3.10210593,
0.01120109,
-1.48424866
],
[
-4.21025456,
-2.2213098,
0.82936195
],
[
-5.21047297,
-0.91650541,
-0.56316379
],
[
-2.9836665,
-2.65872557,
1.31875407
],
[
-5.13426901,
-2.62786828,
1.23264893
],
[
-2.94489711,
-3.40628757,
2.10715224
],
[
-0.84128155,
-2.47449859,
1.18232581
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7260146786055422862815495535887304450174434893054706304041510387809698516984267864587762275604130459682947891200178121733747609964020047610721535195956671 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00071864,
0.00218774,
0.00002572
],
[
-1.30649915,
-0.76794257,
0.61110918
],
[
0.00073752,
0.00093766,
-0.00104871
],
[
-0.00341664,
-0.00038166,
0.00121661
],
[
0.01889759,
0.0408302,
-0.08813279
],
[
1.84731122,
1.99247529,
-0.35921062
],
[
0.00192114,
0.0864035,
0.05957189
],
[
-0.00179935,
-0.00054801,
0.00273367
],
[
-0.04681513,
-0.00537074,
0.01930792
],
[
-0.00101167,
-0.00208819,
-0.0022155
],
[
-0.00306692,
-0.00089403,
0.00276925
],
[
-0.00496807,
-0.00271778,
0.00485547
],
[
-0.00052603,
-0.00040778,
-0.00201498
],
[
-1.1105278,
-1.26768275,
0.0168706
],
[
0.66715295,
-0.05587267,
-0.25679185
],
[
0.00181149,
0.00020849,
-0.00075418
],
[
0.00245901,
0.00058498,
-0.00158307
],
[
-0.00151786,
0.00143744,
-0.00050986
],
[
-0.04358596,
-0.02701045,
-0.00529353
],
[
-0.00250916,
0.00072463,
0.00042053
],
[
-0.00002906,
0.00027708,
-0.00044301
],
[
-0.00383228,
0.00120572,
-0.00071971
],
[
-0.00168931,
0.00325569,
-0.00145325
],
[
-0.00154783,
-0.00029804,
0.00061448
],
[
-0.00229474,
0.0004005,
0.00147873
],
[
-0.00236721,
0.00106884,
-0.00008656
],
[
-0.0030054,
-0.00078311,
-0.00071642
]
]
| null | []
| null | null | null | -17,661.306938 | null | 0.264446 | 2.74072 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:20:41 | 3879862754652837003155443893942574430435024189655060400826477943937630115703890099389015680020666029801889187888576571268194006859153149243588842725936156 | PO_3879862754652837003155443 | {"dihedrals": [191.0, 180.0, 251.0], "hash": "6732172264347206589612719015346378218796233866467573142525750222180976870862655376373966583820050928951761538429631582815403748159408241224610560915882631", "id": "MD_6732172264347206589612719"} | MD_6732172264347206589612719 | null | [
"test_dih_beta180_1741"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 10304796499826989322909163211496626658551768249303684136231297731325359581384900126990876514140680297715736120112307921625625755575396192046960631688970228 | CO_1030479649982698932290916 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.44665449,
2.16855877,
0.13281213
],
[
0.62705137,
1.46815227,
-0.7118151
],
[
2.49433792,
2.89133209,
-0.45554069
],
[
1.27281159,
2.15546536,
1.20461064
],
[
0.82606634,
1.4955297,
-2.1123546
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.02094036,
0.77366955,
-2.91506004
],
[
1.82315398,
2.17725866,
-2.66311575
],
[
-0.92562311,
0.5646642,
-2.52216175
],
[
-0.03327303,
1.10454589,
-3.87165478
],
[
2.63424248,
2.85256336,
-1.83389994
],
[
3.44019428,
3.40304099,
-2.31635658
],
[
3.18338868,
3.46970817,
0.15124883
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30110022,
-1.1426967,
-0.32404491
],
[
-0.4670716,
-0.78320041,
-1.82583561
],
[
-1.88473222,
-2.51145305,
0.2011565
],
[
-3.01261601,
-0.43003134,
-0.20463415
],
[
-3.08211751,
-3.08241353,
0.6233223
],
[
-0.97331378,
-3.10706301,
0.19838191
],
[
-4.250425,
-2.3252021,
0.6338978
],
[
-3.10160214,
-4.11966698,
0.94855996
],
[
-4.21091126,
-0.99596471,
0.22193909
],
[
-5.18639866,
-2.76807666,
0.96477865
],
[
-5.11757801,
-0.39565763,
0.23080538
],
[
-2.98176455,
0.61326055,
-0.50923465
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5440934960262591299726621594124767700739041576721634951945245946792745365364149553191535119342464865377123733986533935319809955788003268824608388378853315 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00227958,
-0.00098053,
-0.00077731
],
[
-1.71437091,
-1.28767912,
-0.56587114
],
[
0.00158554,
-0.00135881,
0.00055387
],
[
0.00075419,
-0.00535763,
0.00056595
],
[
0.60790115,
0.53084143,
0.59981597
],
[
1.44803897,
2.40525599,
-0.21346933
],
[
0.00356614,
0.62660934,
-1.37512025
],
[
-0.00244656,
-0.00055514,
-0.00291864
],
[
-0.08095877,
0.7539426,
-0.51315255
],
[
0.00229064,
-0.00355689,
-0.00080737
],
[
-0.0031884,
-0.00178149,
-0.00037813
],
[
-0.0068223,
-0.00073485,
-0.00114987
],
[
0.00396009,
-0.00324566,
0.00294101
],
[
-0.53330778,
-2.93491374,
2.47503744
],
[
0.37092833,
-0.17076143,
-0.47968159
],
[
0.00360528,
0.00030181,
-0.00174762
],
[
-0.00163194,
-0.00462056,
0.00509056
],
[
0.00103567,
-0.00089881,
0.000722
],
[
-0.10929186,
0.10609114,
0.05435321
],
[
0.00009731,
-0.00066022,
0.00209793
],
[
0.00173629,
0.00209154,
-0.00038966
],
[
0.00070065,
-0.0028888,
0.00337488
],
[
0.00348165,
-0.00235604,
0.00314576
],
[
-0.00032059,
0.00052956,
0.00153434
],
[
-0.00069345,
-0.00051588,
0.00417788
],
[
0.00131419,
-0.00062249,
0.00180396
],
[
-0.00024311,
-0.00217532,
0.0002487
]
]
| null | []
| null | null | null | -17,660.584319 | null | 0.489105 | 3.876074 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:53:47 | 2129655217067252851419028033135039468813714782688415392309187970016505437167252248135090623073238456314434543170210368114047509954914838986304585958378902 | PO_2129655217067252851419028 | {"dihedrals": [55.0, 180.0, 41.0], "hash": "745543316349536685833798282924160735472841808528091955877728763730415184558131652190633397629307338987729224627841784036419666587365167924623155879411593", "id": "MD_7455433163495366858337982"} | MD_7455433163495366858337982 | null | [
"test_dih_beta180_6"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 760857830244116243682264017297493798531602939547452754730871653563425152865559064187013381058376185651545726486785095914053538651187996480770195018140381 | CO_7608578302441162436822640 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.87332041,
1.38823943,
-0.14629224
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.87098006,
2.23112829,
-0.65693906
],
[
2.06269988,
0.69825821,
0.67198741
],
[
0.36981619,
2.37831088,
-1.76410246
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.88347853,
2.40735322,
-2.32199792
],
[
1.31458218,
3.18458924,
-2.23819655
],
[
-1.63033387,
2.05935563,
-1.74095752
],
[
-1.08374096,
3.23195789,
-2.86854417
],
[
2.5346699,
3.09263985,
-1.68836939
],
[
3.28500032,
3.76247893,
-2.10602428
],
[
3.87827965,
2.21761398,
-0.25364474
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32205274,
-1.16302892,
-0.40673502
],
[
-0.53249231,
-0.61273401,
-1.86898112
],
[
-3.07186544,
-0.61464942,
-0.54370368
],
[
-1.80514856,
-2.30229057,
0.60987349
],
[
-4.25057946,
-1.15525067,
-0.04319262
],
[
-3.10838905,
0.24983089,
-1.20358624
],
[
-4.20899881,
-2.27451216,
0.78736034
],
[
-5.2061824,
-0.70756031,
-0.30443789
],
[
-2.98479809,
-2.84924018,
1.11155406
],
[
-5.13124468,
-2.69750657,
1.1774951
],
[
-2.94526947,
-3.72293312,
1.75738207
],
[
-0.8471869,
-2.74964352,
0.86838983
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7215721954860050296004917261184411166166084773538432917199028211717213472251953594053064310634580421072897732949050706761199488082302124174449144878952916 | 1 | ORCA | DFT-ωB97X | null | [
[
0.0005655,
0.00081728,
-0.00158675
],
[
-1.65114924,
-0.56601593,
-0.11605492
],
[
0.00128906,
0.00010479,
-0.00050623
],
[
-0.00141244,
-0.00233623,
-0.00080967
],
[
0.35727446,
-0.04871939,
0.21174819
],
[
1.60500291,
2.01055327,
0.45814536
],
[
-0.01636864,
0.0896241,
-0.22649752
],
[
-0.00307773,
0.00046178,
0.00076938
],
[
0.01931611,
0.059226,
0.06438468
],
[
0.00094102,
-0.00345097,
0.00088597
],
[
-0.0044044,
-0.00074632,
0.00025914
],
[
-0.00749588,
-0.00012903,
0.00216627
],
[
0.00078079,
-0.00179206,
0.00065033
],
[
-0.85617762,
-1.36632816,
-0.02642747
],
[
0.60811937,
-0.19782923,
-0.40304952
],
[
0.00295773,
0.00109527,
-0.0015743
],
[
0.00280142,
0.00016391,
-0.00203478
],
[
-0.00105019,
0.00147081,
-0.00069422
],
[
-0.04232729,
0.01630722,
0.04185349
],
[
-0.00270526,
0.00122233,
0.00030551
],
[
0.00105191,
0.00028751,
-0.0004916
],
[
-0.00398883,
0.00150018,
-0.00052897
],
[
-0.00122721,
0.00414532,
-0.00081601
],
[
-0.00146635,
-0.00053561,
0.00026814
],
[
-0.00199314,
-0.00003478,
0.00043297
],
[
-0.00220345,
0.00093888,
-0.00070224
],
[
-0.00305261,
-9.6e-7,
-0.00009524
]
]
| null | []
| null | null | null | -17,661.21372 | null | 0.281588 | 2.613093 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:05:23 | 7801627714262686376143639982103655284143096494381578750102420869296434421062879430886433656648251401001964202766240015285437256964305432647297166334879282 | PO_7801627714262686376143639 | {"dihedrals": [103.0, 180.0, 239.0], "hash": "6827488574924969860853657474221700019487331291312259398665120545625813610783071989765431303915313951489726846337305144014019357432190461451179793293313250", "id": "MD_6827488574924969860853657"} | MD_6827488574924969860853657 | null | [
"test_dih_beta180_639"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 9920054798205802780321865756950770705401497162736708623529422435019269900263636717522610991891351575242287521477789689394147931719839984666798872630126801 | CO_9920054798205802780321865 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.71397525,
0.99428693,
-1.40685041
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.75225476,
1.89366171,
-1.70213336
],
[
1.77895273,
-0.04216608,
-1.72300208
],
[
0.5829394,
2.82879069,
-0.32634835
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.53608105,
3.29906018,
0.31355655
],
[
1.57088666,
3.670328,
-0.59525674
],
[
-1.09434067,
2.60584143,
0.78715675
],
[
-0.4042633,
4.17456779,
0.79805049
],
[
2.62963584,
3.20019104,
-1.27458564
],
[
3.41559668,
3.92550589,
-1.47830332
],
[
3.630528,
1.56618231,
-2.24889414
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32077932,
-1.16314546,
-0.40282861
],
[
-0.53049095,
-0.6117133,
-1.86858116
],
[
-3.05602208,
-0.53161197,
-0.43134572
],
[
-1.81733561,
-2.37199019,
0.50598878
],
[
-4.23533598,
-1.07320622,
0.06750915
],
[
-3.0709023,
0.40510943,
-0.98374012
],
[
-4.20959832,
-2.26966105,
0.78335288
],
[
-5.17980509,
-0.56267787,
-0.10348267
],
[
-2.99921297,
-2.9188031,
1.00248106
],
[
-5.13318548,
-2.69225692,
1.17079338
],
[
-2.97146493,
-3.84900018,
1.56453716
],
[
-0.86931802,
-2.87618337,
0.68458549
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8873713776983404250819495188465075849190665661873246332216585721022728855122126816732975483589964656839443887044571328930549876592280741180233454850897332 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00062219,
0.00226723,
-0.00032885
],
[
-1.41079975,
-0.70950892,
0.49484233
],
[
0.00067784,
0.00052348,
-0.00090249
],
[
-0.00312111,
-0.00076182,
0.00131448
],
[
0.09076304,
-0.01574812,
-0.0360251
],
[
1.92433092,
1.98042206,
-0.41558294
],
[
-0.04491829,
0.091076,
0.05537813
],
[
-0.00217482,
-0.00006021,
0.00252002
],
[
-0.04231578,
0.00262937,
0.02962189
],
[
-0.00037141,
-0.00243407,
-0.0016522
],
[
-0.00308712,
-0.00046908,
0.0024637
],
[
-0.00537921,
-0.00203775,
0.00398522
],
[
-0.00021735,
-0.00085095,
-0.00192733
],
[
-1.03614506,
-1.23416409,
0.21943015
],
[
0.59226077,
-0.10862771,
-0.34007583
],
[
0.00236526,
0.00069637,
-0.00191006
],
[
0.00123854,
0.00026978,
-0.00144068
],
[
-0.00132619,
0.00141374,
-0.00060153
],
[
-0.0459087,
-0.01143542,
-0.01110035
],
[
-0.00235183,
0.00022537,
0.00023014
],
[
-0.00038248,
-4e-8,
-0.00079092
],
[
-0.00363535,
0.00177715,
0.00006254
],
[
-0.00141553,
0.00299572,
-0.00127042
],
[
-0.00133041,
-0.00010195,
0.00124623
],
[
-0.00209071,
0.0003093,
0.00169538
],
[
-0.00224865,
0.00146222,
0.00071699
],
[
-0.00303882,
0.00013234,
0.0001015
]
]
| null | []
| null | null | null | -17,661.322017 | null | 0.264253 | 2.79246 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:26:30 | 890087773666274113261869351351928643466190571413895029155473948013688197249348757750417264851938822586631853973917527199343073708948270110170440528370865 | PO_8900877736662741132618693 | {"dihedrals": [175.0, 180.0, 233.0], "hash": "3631845514060347487321901167600996665549807035854136331328101124104715931433882507204657171544431764906797569507843796722609942083928341198808379124363524", "id": "MD_3631845514060347487321901"} | MD_3631845514060347487321901 | null | [
"test_dih_beta180_1538"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 2786532686239681711889063703330966822156064542512628908619270742796880564059569829437417609732978535824453649783176026074603369633164635704163747661202249 | CO_2786532686239681711889063 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
C12H12N2O | C12H12N2O | A12B12C2D | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| 4 | 27 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
]
| [
[
1.30461701,
1.34737309,
-1.90089058
],
[
0.62705138,
1.46815226,
-0.71181508
],
[
2.41822472,
2.17448141,
-2.11238651
],
[
0.99219962,
0.63597611,
-2.65962094
],
[
1.0789134,
2.3902178,
0.26157243
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.3680321,
2.52248572,
1.42775913
],
[
2.14030518,
3.16184281,
0.06363031
],
[
-0.2033822,
1.73267427,
1.685027
],
[
0.86838462,
2.97865452,
2.17625464
],
[
2.78469193,
3.04987174,
-1.10760888
],
[
3.64920039,
3.70027919,
-1.23079868
],
[
2.98381197,
2.12001431,
-3.03683584
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33911999,
-1.14663293,
-0.42010153
],
[
-0.56630939,
-0.63828556,
-1.86562017
],
[
-2.48886534,
-0.60669072,
0.87946289
],
[
-2.38746612,
-2.32706125,
-0.78462929
],
[
-3.65237578,
-1.17495716,
1.39076828
],
[
-2.09654651,
0.30301888,
1.32097849
],
[
-4.18392516,
-2.32746264,
0.82033555
],
[
-4.14727249,
-0.71049231,
2.2401059
],
[
-3.54627135,
-2.90319552,
-0.27428417
],
[
-5.09147638,
-2.77042957,
1.22231629
],
[
-3.95276122,
-3.79886265,
-0.73732335
],
[
-1.89976637,
-2.78203658,
-1.64637889
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10143668186759700032226768121617466424767963346172440907724897042781771325187265066262102650860034534910460207673264737971859921319031614987857175515192887 | 1 | ORCA | DFT-ωB97X | null | [
[
0.00052984,
0.00370633,
0.00029708
],
[
-1.14080946,
-0.71042391,
0.76493798
],
[
-0.00007394,
0.00150018,
-0.00171231
],
[
-0.00512283,
0.0008583,
0.0001746
],
[
-0.03666058,
0.06087146,
-0.19256778
],
[
1.88180697,
1.89216527,
-0.56754123
],
[
0.04924282,
0.09509868,
0.12384562
],
[
-0.00121473,
-0.00246721,
0.0034091
],
[
0.02188489,
0.00434684,
0.02260486
],
[
-0.00403519,
0.00119742,
-0.00391729
],
[
-0.00147183,
-0.00174538,
0.00421666
],
[
-0.00338112,
-0.00569139,
0.00637026
],
[
-0.00256265,
0.00134844,
-0.00280017
],
[
-1.17030938,
-1.07353702,
0.05782165
],
[
0.31484304,
-0.12276459,
-0.05598511
],
[
0.00229886,
-0.0012707,
-0.00083983
],
[
0.0047079,
0.00113025,
-0.00153707
],
[
-0.00106933,
0.00078202,
0.00158029
],
[
0.10571694,
-0.15324156,
-0.16638866
],
[
-0.00207434,
-0.00007562,
0.00189993
],
[
-0.0000281,
-0.00065549,
0.00011095
],
[
-0.00339158,
0.00194353,
0.00255397
],
[
0.00048051,
0.00295082,
0.00305619
],
[
-0.00215107,
-0.00004578,
-0.00070866
],
[
-0.00346129,
0.00124743,
-0.00079539
],
[
-0.00239022,
0.00209638,
-0.00012265
],
[
-0.00130415,
0.0006753,
0.00203702
]
]
| null | []
| null | null | null | -17,661.223572 | null | 0.256675 | 2.728294 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:51:31 | 9529076323286015920192974047063288541134273674952961822156585490847089583354264367877517456771750348541301772132896347860809770922391578056782222265485060 | PO_9529076323286015920192974 | {"dihedrals": [215.0, 180.0, 161.0], "hash": "1488981768563324489497486245720246193783536080416099980559317171112388697593519384742226654561479426712271462518332750464841180067295452782239313724318086", "id": "MD_1488981768563324489497486"} | MD_1488981768563324489497486 | null | [
"test_dih_beta180_2026"
]
| [
"DS_ilijykl0t0fn_0"
]
| 2023-12-01T23:04:45 | 5556664788040262531798731705166365446394243453222273465387861471205473592266605253883958599818581966011475327945117228256965779579237317370377956623801879 | CO_5556664788040262531798731 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.