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
]
] |
[
[
1.80621005,
0.3571635,
0.55919457
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.82771752,
0.83422234,
1.39156095
],
[
1.99105604,
-0.53196636,
-0.03334319
],
[
0.49816545,
2.23642067,
1.24373659
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.64139303,
2.99339149,
1.12350892
],
[
1.46036116,
2.68684257,
2.03904854
],
[
-1.46057177,
2.49011504,
0.8114961
],
[
-0.78700329,
3.64463047,
1.8808255
],
[
2.60154361,
1.99113337,
2.10914693
],
[
3.36388226,
2.3970208,
2.77183328
],
[
3.77375571,
0.3073693,
1.46081246
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.29914676,
-1.19106796,
-0.42895655
],
[
-0.54013294,
-0.58492376,
-1.86564257
],
[
-2.06166647,
-2.55640612,
-0.19203176
],
[
-2.82663302,
-0.31483105,
0.25144099
],
[
-3.2596625,
-3.06796684,
0.29764491
],
[
-1.29068769,
-3.23468388,
-0.55525439
],
[
-4.24551732,
-2.20329379,
0.76687347
],
[
-3.42295272,
-4.14263488,
0.31581393
],
[
-4.02599483,
-0.82885994,
0.74074269
],
[
-5.18202141,
-2.59997678,
1.15041535
],
[
-4.79566341,
-0.15055199,
1.10178269
],
[
-2.67209063,
0.75566482,
0.219582
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2540524929510504998605581414412847362792976444916020247965319950203526616349354648181978844644751635326562005697904698150079226738062804533474720031948047
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00081484,
-0.00084659,
-0.00307002
],
[
-0.63378217,
-0.09780661,
-1.03339257
],
[
0.00240642,
0.00156218,
0.00140403
],
[
-0.00483616,
0.00221691,
-0.00361274
],
[
-0.15528877,
0.11304112,
0.17663667
],
[
2.63405479,
1.45527875,
1.25092916
],
[
-0.25934145,
0.00550059,
-0.06787981
],
[
-0.00356095,
0.00258806,
0.00425718
],
[
0.03897635,
0.14161321,
0.04632502
],
[
0.0009907,
0.00727166,
-0.00098263
],
[
-0.00608054,
-0.00134381,
0.00045494
],
[
-0.00681564,
-0.00211997,
0.00335898
],
[
0.00367496,
-0.00161096,
-0.00386038
],
[
-1.42846597,
-1.24186377,
-0.03927656
],
[
0.26708854,
0.00738319,
-0.42467525
],
[
-0.00458394,
0.00123126,
-0.00471257
],
[
0.001225,
0.00162116,
0.00470674
],
[
0.00135987,
0.00067324,
0.00049489
],
[
-0.45328648,
-0.37742485,
0.0768938
],
[
-0.00013341,
-0.00218963,
0.00270815
],
[
0.00099992,
0.00122366,
0.00094802
],
[
0.00171427,
-0.00192328,
0.00162509
],
[
0.00387341,
-0.00382908,
0.00294481
],
[
0.00069604,
-0.00222702,
0.00058909
],
[
-0.00108568,
-0.00197777,
0.0045984
],
[
0.0008796,
-0.00172234,
0.00086178
],
[
-0.00149354,
-0.0043193,
0.00172578
]
] | null |
[] | null | null | null | -17,661.045065 | null | 0.305063 | 3.258973 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:05:46 |
195686417105080781719610194142245737317904504853958622654091304903905400294224083767121420032534635736792128670693843964381737249895735814376288106405333
|
PO_1956864171050807817196101
|
{"dihedrals": [195.0, 120.0, 17.0], "hash": "4616189017992541080044652536082676149983606955687501720450040955842003702499362091516918186187556596114095945788413469605341306929480904579949105593975466", "id": "MD_4616189017992541080044652"}
|
MD_4616189017992541080044652
| null |
[
"test_dih_beta120_1752"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
12910816774889147938786089716497191837962020807366263055505891172004181139322176386336685905128416445184791361679449145411097375282619794249628243811927205
|
CO_1291081677488914793878608
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.56930768,
0.16995566,
0.98196203
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.61606467,
0.66494767,
1.77190156
],
[
1.55030044,
-0.8936236,
0.77605135
],
[
0.7108121,
2.39328961,
0.88934303
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.24033923,
3.28458339,
0.45695478
],
[
1.69478778,
2.86454767,
1.64552544
],
[
-1.12921629,
2.87525682,
0.20388892
],
[
-0.27881794,
4.1418075,
0.98798971
],
[
2.63690997,
2.01254641,
2.06487743
],
[
3.43189356,
2.4437347,
2.67097062
],
[
3.38529024,
-0.00322086,
2.14515493
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31860618,
-1.18377555,
-0.47692339
],
[
-0.57523739,
-0.57334799,
-1.86507224
],
[
-2.43201024,
-0.70804816,
0.95399917
],
[
-2.42234577,
-2.25105919,
-0.88964469
],
[
-3.59618471,
-1.30153045,
1.43582412
],
[
-1.98893224,
0.13146752,
1.48178763
],
[
-4.17515312,
-2.37118014,
0.7585277
],
[
-4.05468927,
-0.92336979,
2.34627114
],
[
-3.58431185,
-2.8473173,
-0.40906773
],
[
-5.08544139,
-2.82913433,
1.13705271
],
[
-4.03164473,
-3.67861896,
-0.94854062
],
[
-1.96725928,
-2.61958799,
-1.80819199
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2302930618837235567225745842273237131016736269509750685751267528863036437595831496512763604968417757444697803580617388284220629872013904829417463460009600
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00080058,
0.00246387,
0.00294228
],
[
-0.70777812,
-0.37496244,
-0.56342529
],
[
-0.00110946,
-0.00152491,
0.00270419
],
[
-0.00359685,
0.00145706,
-0.0027711
],
[
-0.13869695,
0.34165592,
0.06602851
],
[
2.59648572,
1.50136982,
1.34655772
],
[
-0.24244405,
-0.0470076,
-0.17186319
],
[
-0.00418665,
0.00189821,
-0.00074371
],
[
0.02675794,
0.13298917,
-0.02550928
],
[
0.00087653,
-0.00144775,
-0.00256049
],
[
-0.00353036,
0.00190135,
0.00063166
],
[
-0.00869609,
-0.00087889,
-0.00073519
],
[
-0.00186438,
-0.00331356,
0.00291312
],
[
-1.81831733,
-0.85298292,
-0.22460685
],
[
0.45969736,
-0.58048855,
-0.44624457
],
[
-0.00330384,
-0.00048297,
0.0009496
],
[
0.0059824,
-0.00068499,
-0.00238378
],
[
-0.00004383,
0.00011,
0.00231155
],
[
-0.15452424,
-0.12021589,
0.00494499
],
[
0.00025824,
-0.00060621,
0.00254292
],
[
0.0025459,
-0.00103166,
0.00085077
],
[
-0.00281313,
0.00008286,
0.00366007
],
[
0.00222414,
0.00043458,
0.00433676
],
[
-0.00101787,
-0.00072273,
-0.00118641
],
[
-0.0017566,
-0.00019614,
0.00023912
],
[
-0.00138308,
0.00157174,
-0.00013563
],
[
-0.00056597,
0.00061264,
0.00055222
]
] | null |
[] | null | null | null | -17,661.077063 | null | 0.304928 | 3.287715 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:14:15 |
7866976325532284672798129781792443933529369671124844621593619383068521094361087432966149248244636702892850387166530738780898687743004555446013007960099614
|
PO_7866976325532284672798129
|
{"dihedrals": [175.0, 120.0, 155.0], "hash": "9732317512581783823584211326839021947367817620090893795610576409624943487071175814990208509413109341760097273311458594335006374881561418648349889340171211", "id": "MD_9732317512581783823584211"}
|
MD_9732317512581783823584211
| null |
[
"test_dih_beta120_1525"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
11893582716498155138439656307362588547530480143981931140781117599293772913476081515447549094018838190455570836087060512739847859123125213220599245244653889
|
CO_1189358271649815513843965
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.82931138,
0.39759248,
0.5025417
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.84633931,
0.86436064,
1.34670353
],
[
2.03048176,
-0.44947959,
-0.14485994
],
[
0.46345373,
2.18882191,
1.31024189
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.70698861,
2.90459717,
1.24873135
],
[
1.42310903,
2.6292462,
2.11544243
],
[
-1.51077252,
2.38646076,
0.92137974
],
[
-0.86279574,
3.51339086,
2.03861172
],
[
2.58902435,
1.97164586,
2.12996298
],
[
3.34666014,
2.36695759,
2.80467421
],
[
3.81168056,
0.36950045,
1.37514763
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.2989216,
-1.18476787,
-0.41740081
],
[
-0.53378816,
-0.58644076,
-1.86527327
],
[
-3.05476993,
-1.03415259,
-0.88071377
],
[
-1.80507569,
-1.8254226,
1.01979819
],
[
-4.22802601,
-1.52346018,
-0.31261036
],
[
-3.08250031,
-0.5337746,
-1.8469255
],
[
-4.19009568,
-2.16381728,
0.92386292
],
[
-5.17355728,
-1.40794361,
-0.83655685
],
[
-2.97663746,
-2.31487453,
1.59084315
],
[
-5.10598265,
-2.54788916,
1.36587419
],
[
-2.94287643,
-2.81729073,
2.55443254
],
[
-0.85601074,
-1.94091254,
1.54082576
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7014388616296244117483735118676961617683100724150965547478426943745798540378069432998774663559181757542179790378005059747474395607232896891262881477631472
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00197339,
0.00409791,
-0.00013397
],
[
-0.73020311,
-0.10006223,
-1.07695645
],
[
0.00223978,
0.00055548,
-0.00196186
],
[
-0.00548995,
0.00189598,
-0.00337631
],
[
-0.18382413,
0.14974607,
0.1972048
],
[
2.18005358,
1.60800251,
1.53158018
],
[
-0.18073248,
-0.03766442,
-0.04768839
],
[
-0.00498632,
-0.00030563,
0.00171436
],
[
0.00622448,
0.07464568,
0.01616509
],
[
0.00119157,
0.0008299,
-0.00418811
],
[
-0.00445622,
0.00018925,
0.00171016
],
[
-0.00861799,
-0.00306811,
-0.00007598
],
[
0.00349388,
0.00249502,
-0.00649763
],
[
-1.52143417,
-1.47076465,
-0.31813131
],
[
0.5991003,
-0.17453135,
-0.38304196
],
[
-0.00097548,
-0.00035595,
-0.00286025
],
[
0.00107451,
0.00187194,
-0.00177471
],
[
-0.00163256,
0.00015035,
-0.00089385
],
[
-0.14187935,
-0.05391919,
0.10604054
],
[
-0.00207324,
-0.0002476,
-0.00098602
],
[
0.00053057,
0.00043066,
-0.00043989
],
[
-0.00432199,
-0.00091704,
-0.00082212
],
[
-0.00141234,
0.00086299,
-0.00322692
],
[
-0.00036609,
-0.00093994,
0.0007118
],
[
-0.00157676,
-0.00136263,
0.00071128
],
[
-0.000747,
-0.00079352,
-0.00114916
],
[
-0.00115287,
-0.00084148,
-0.0016333
]
] | null |
[] | null | null | null | -17,661.120295 | null | 0.300804 | 3.11192 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:34:56 |
7036825362919709078830692895241853165116620485481739304681851463215751359087334543001323956208007178196614744235892268809106880261904423701671563784647541
|
PO_7036825362919709078830692
|
{"dihedrals": [199.0, 120.0, 269.0], "hash": "11234692980608331184599739333803096677685731585777840447192678798642907428790493315370017799495986863336048071552607027320932884004129829495780311637357788", "id": "MD_1123469298060833118459973"}
|
MD_1123469298060833118459973
| null |
[
"test_dih_beta120_1844"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
2176980039179549581448099783261790526801299814752998259456422996801470155547549351301348846430798912812273539323218413331027142961516589114164793311297466
|
CO_2176980039179549581448099
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.51115706,
1.54839872,
1.77562515
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.70502358,
1.83965131,
2.44865146
],
[
-0.46345061,
1.72094713,
2.22377871
],
[
1.86833499,
0.86403098,
-0.10183596
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.92879118,
0.39840379,
-1.39241312
],
[
2.99982684,
1.13269819,
0.54126097
],
[
1.09587458,
0.55207678,
-1.94407201
],
[
2.80421202,
0.59042496,
-1.85871202
],
[
2.90244528,
1.59955178,
1.79451893
],
[
3.84919626,
1.8052029,
2.29138692
],
[
1.69601368,
2.24154552,
3.45650918
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32090314,
-1.16932464,
-0.43369338
],
[
-0.57013831,
-0.61412759,
-1.86542562
],
[
-2.30435011,
-0.89085623,
1.06682794
],
[
-2.55693019,
-2.07072452,
-1.01103855
],
[
-3.47179377,
-1.48271657,
1.53853659
],
[
-1.7561884,
-0.19530566,
1.69553612
],
[
-4.18638187,
-2.37087394,
0.73704869
],
[
-3.82847577,
-1.24761398,
2.53841187
],
[
-3.72577346,
-2.66577037,
-0.54215177
],
[
-5.10057789,
-2.82695722,
1.10850025
],
[
-4.27887928,
-3.35271824,
-1.17816022
],
[
-2.20310446,
-2.2969079,
-2.01597806
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5091383297646444121999126886407915985769045358430965876427450547932027222943859974435010966621652969267375187145244142334607641333049121691710469605239563
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00221146,
-0.00119142,
0.00082974
],
[
-1.00495845,
-0.56337969,
-1.46820071
],
[
0.0012121,
-0.00061671,
0.0010345
],
[
-0.00248242,
-0.00595121,
-0.00079611
],
[
0.19061813,
0.40313907,
0.49521734
],
[
1.66969566,
2.14038847,
1.36653022
],
[
0.30262708,
-0.05367307,
-0.31613754
],
[
-0.00029693,
0.0004402,
-0.00378381
],
[
0.28285119,
0.20540327,
-0.05869569
],
[
-0.001567,
-0.00504234,
0.00222053
],
[
-0.00170869,
-0.00063761,
-0.00437985
],
[
-0.00282015,
0.00290022,
-0.00834052
],
[
-0.00113457,
-0.00404631,
0.00381187
],
[
-1.64651257,
-1.48989501,
0.57591152
],
[
0.36111259,
-0.55017378,
-0.64007575
],
[
-0.00069537,
0.00056703,
0.00043182
],
[
0.00491263,
-0.00082655,
-0.00135234
],
[
0.0002822,
0.00076112,
0.00152905
],
[
-0.15236162,
-0.0790014,
0.03892787
],
[
-0.00067791,
-0.00066879,
0.00270232
],
[
0.00200959,
-0.00077622,
-0.00131036
],
[
-0.00079377,
0.00007589,
0.00418845
],
[
0.00217284,
0.00138954,
0.00398655
],
[
-0.00100047,
-0.00053705,
0.00025933
],
[
-0.00065388,
-0.00024501,
0.00154075
],
[
-0.00075055,
0.00070383,
0.00201176
],
[
-0.0012911,
0.00089352,
0.00193908
]
] | null |
[] | null | null | null | -17,660.993088 | null | 0.363897 | 3.039169 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:35:52 |
767828518392391948558169354479681288400886053935478997676751225122521947689062828532453942063906319586338368796257581748293762688084627850275104790790231
|
PO_7678285183923919485581693
|
{"dihedrals": [59.0, 120.0, 143.0], "hash": "11261877179248879384480161976557463133660400849471282228412148410866062063458310997396508255875741540098232632212490059137172393166680111726271996862086846", "id": "MD_1126187717924887938448016"}
|
MD_1126187717924887938448016
| null |
[
"test_dih_beta120_73"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
11588190891003862003768456453505601262316870468065898637777781162502024482122479985198471749667313058746197240848220048216992271033103620484908867882809902
|
CO_1158819089100386200376845
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.66329787,
0.81073561,
1.85696155
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.83646218,
1.17528091,
2.53042405
],
[
-0.1860258,
0.36196953,
2.36547119
],
[
1.69803446,
1.6291503,
-0.16858434
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.61282409,
1.83641285,
-1.52351404
],
[
2.80919709,
1.98039958,
0.47343149
],
[
0.6730036,
1.89556161,
-1.89084476
],
[
2.27949113,
2.49989598,
-1.88998808
],
[
2.86227234,
1.74327024,
1.79150672
],
[
3.79022502,
2.03660642,
2.28041961
],
[
1.94324081,
1.02063986,
3.59913239
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33021311,
-1.16065683,
-0.43425465
],
[
-0.54996843,
-0.58926695,
-1.8665989
],
[
-1.98001098,
-2.5485502,
0.01284542
],
[
-2.9201167,
-0.33133763,
0.01404183
],
[
-3.18770952,
-3.06644354,
0.47440483
],
[
-1.13754008,
-3.21493423,
-0.16663125
],
[
-4.26520873,
-2.21602644,
0.70625647
],
[
-3.28587433,
-4.13390244,
0.65608923
],
[
-4.12761458,
-0.84909485,
0.47498895
],
[
-5.20891191,
-2.61670439,
1.06786564
],
[
-4.96701391,
-0.18129308,
0.65461396
],
[
-2.809445,
0.73424779,
-0.15595948
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8475300556581980181434531774126526226459792067810940948909015234862280826405793231139116556765793369431364967942327515849729716144166588577270089642373925
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00159747,
-0.00003323,
-0.00003211
],
[
-1.01949401,
-0.28213678,
-1.21838524
],
[
0.00047939,
-0.0002056,
0.00085915
],
[
-0.00138943,
-0.0021451,
-0.00240947
],
[
0.01387943,
0.12436718,
0.30235556
],
[
1.78478542,
2.02368249,
1.23034413
],
[
0.05698692,
-0.05607582,
-0.11937113
],
[
-0.00144503,
0.00185492,
-0.00226162
],
[
0.07865334,
0.03939603,
0.02663867
],
[
-0.00089908,
-0.00325942,
0.00005337
],
[
-0.00260067,
0.00117514,
-0.00329994
],
[
-0.00554979,
0.00361918,
-0.00446585
],
[
-0.00116298,
-0.00238175,
0.00123039
],
[
-1.02971135,
-1.40827347,
0.16466071
],
[
0.39303597,
-0.29836388,
-0.51372379
],
[
0.00168443,
0.00031067,
-0.0025402
],
[
0.0015334,
0.00111461,
-0.00174712
],
[
0.0001811,
-0.00180299,
0.00120134
],
[
-0.27136864,
-0.12868032,
0.12673583
],
[
-0.00024369,
-0.00104783,
0.00225488
],
[
0.00105509,
0.00094208,
0.00112649
],
[
-0.00071682,
-0.0041468,
0.00200937
],
[
0.00313179,
-0.00269081,
0.00363112
],
[
-0.00085953,
-0.00007302,
0.00066277
],
[
-0.00120237,
-0.00074479,
0.00230757
],
[
0.00068474,
-0.00156105,
0.00005041
],
[
-0.00104512,
-0.00283964,
0.00211469
]
] | null |
[] | null | null | null | -17,661.156928 | null | 0.296001 | 2.965552 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:44:46 |
9287755775750192969346387730355217006718141098637129523441914617301815117761633153493324411923036209161596421878630644582188430255419501263811502078907911
|
PO_9287755775750192969346387
|
{"dihedrals": [95.0, 120.0, 29.0], "hash": "3230848568119325750918862757714704727522573693616981871164740757884257863162558972762899511977623953958227837602823697675187834551745209590711576651857644", "id": "MD_3230848568119325750918862"}
|
MD_3230848568119325750918862
| null |
[
"test_dih_beta120_504"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
8389552463489149316159229381422030612021560090702419297268303469954528237013527829336982661743977268726547839028145556872799660542676465311350822793892763
|
CO_8389552463489149316159229
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.74207714,
0.27524125,
0.70111184
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.77351936,
0.76589742,
1.51381751
],
[
1.880206,
-0.69469358,
0.23831838
],
[
0.57599367,
2.31593406,
1.10533161
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.49447864,
3.14143026,
0.86305475
],
[
1.54558825,
2.78048436,
1.88388577
],
[
-1.343204,
2.67206085,
0.57836086
],
[
-0.60321911,
3.88647552,
1.53495862
],
[
2.62435407,
2.01411609,
2.08070892
],
[
3.39678442,
2.43642304,
2.72110868
],
[
3.66788076,
0.17497248,
1.68259833
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30370494,
-1.18779418,
-0.44358752
],
[
-0.55385899,
-0.5792322,
-1.86483473
],
[
-1.88880669,
-1.78658821,
1.03933167
],
[
-3.00512167,
-1.05565739,
-0.96771805
],
[
-3.09826419,
-2.26434411,
1.53624738
],
[
-0.97842956,
-1.88512226,
1.62847682
],
[
-4.26242775,
-2.13843822,
0.78095994
],
[
-3.13257222,
-2.74064259,
2.5128773
],
[
-4.21620597,
-1.53211884,
-0.47199761
],
[
-5.20509726,
-2.51645332,
1.16851267
],
[
-5.12291683,
-1.43499532,
-1.0641511
],
[
-2.96407637,
-0.58272616,
-1.94715139
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7027371028794588013036198522075794826641570875050930070221092641952920930888027044953270761827314582812003821457011340740110796640077885833243078077583877
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00050208,
-0.00186465,
-0.00012025
],
[
-0.55848563,
-0.2555474,
-0.94021143
],
[
0.00100546,
0.00058103,
0.00343095
],
[
-0.00520927,
0.00042828,
0.00087228
],
[
-0.22984118,
0.29959797,
0.18192828
],
[
2.30266035,
1.58734743,
1.55294267
],
[
-0.24433172,
-0.05452778,
-0.11364866
],
[
-0.00315505,
0.00264568,
0.00361476
],
[
0.0076559,
0.0952442,
0.01159068
],
[
0.00079445,
0.00461786,
0.00027421
],
[
-0.00573558,
-0.00078958,
0.00160307
],
[
-0.00661881,
-0.0007611,
0.00409502
],
[
0.00132375,
-0.00275246,
0.0002994
],
[
-1.54371752,
-1.51223117,
-0.15052125
],
[
0.45798194,
-0.07746221,
-0.6733732
],
[
-0.00408027,
0.00111176,
-0.00315282
],
[
0.00174317,
0.00139379,
0.00401135
],
[
0.00023829,
0.00109597,
-0.00003236
],
[
-0.17164374,
-0.09099628,
0.10040158
],
[
-0.00039823,
0.00107961,
0.00243788
],
[
0.00058398,
0.00113032,
-0.00056722
],
[
0.00003504,
0.00121969,
0.00215268
],
[
0.00157962,
0.00163593,
0.00385911
],
[
0.00043591,
0.00041179,
0.00168774
],
[
-0.00247816,
0.00136421,
0.00231678
],
[
0.00013473,
0.00023517,
0.00161247
],
[
0.00002465,
-0.00420807,
0.00249629
]
] | null |
[] | null | null | null | -17,661.073846 | null | 0.310638 | 3.198992 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:20:22 |
525429242567758043761477189201142843015163227730938258977820660675782898257923012464248481933982769989032522873685950867076956720324310173068506786072708
|
PO_5254292425677580437614771
|
{"dihedrals": [187.0, 120.0, 89.0], "hash": "13219812309340450025954795661068117248261920323493653964019612739686542955173342618418502417036584836933226547637631375139700978094669265932871206134138496", "id": "MD_1321981230934045002595479"}
|
MD_1321981230934045002595479
| null |
[
"test_dih_beta120_1664"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
2062684114259364602482050557645302777473615141870032787183688725020585402108412084519425601553126896729600891186637345966064352831842827187333999610518171
|
CO_2062684114259364602482050
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.39379944,
0.14463646,
1.19957159
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.46128399,
0.63042164,
1.96688845
],
[
1.19884158,
-0.92247809,
1.18154201
],
[
0.86201679,
2.41750776,
0.67171587
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.04432251,
3.32780006,
0.04817996
],
[
1.86626705,
2.88057102,
1.40593805
],
[
-0.87816167,
2.98716803,
-0.18566984
],
[
0.08980313,
4.25933252,
0.43366414
],
[
2.65870252,
1.99572866,
2.02346475
],
[
3.47848106,
2.41819035,
2.602077
],
[
3.10611528,
-0.05197046,
2.51096098
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33080445,
-1.17643941,
-0.48883503
],
[
-0.58013638,
-0.56103771,
-1.86566753
],
[
-2.02239351,
-2.55779359,
-0.100446
],
[
-2.87595426,
-0.31692908,
0.13332915
],
[
-3.22932936,
-3.07268283,
0.36463479
],
[
-1.21407397,
-3.2349788,
-0.37348353
],
[
-4.26332866,
-2.2091103,
0.71617695
],
[
-3.36094935,
-4.14798077,
0.45627167
],
[
-4.08292936,
-0.8332264,
0.59890409
],
[
-5.2064548,
-2.60725804,
1.08183394
],
[
-4.88860913,
-0.15581818,
0.87217937
],
[
-2.73894779,
0.75452644,
0.04865811
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4345697280463843691868167285411414301063493015718953200437355724683244434975472474357363093608987626298395929473585855934848103295255546713410109296525192
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00059234,
0.00238533,
0.00180614
],
[
-1.05527853,
-0.31754603,
-0.46923774
],
[
-0.00064784,
-0.00119207,
0.00189818
],
[
-0.0014902,
0.00078153,
-0.00401234
],
[
-0.04559343,
0.18935166,
0.04018377
],
[
2.6925995,
1.5981762,
1.21568483
],
[
-0.17925344,
0.00418932,
-0.18786232
],
[
-0.00250412,
0.00201027,
-0.00181691
],
[
0.07617235,
0.13002856,
-0.03198799
],
[
-0.00038104,
-0.00170147,
-0.0000707
],
[
-0.00202654,
0.00229896,
-0.00167165
],
[
-0.00627324,
-0.00000126,
-0.00265163
],
[
-0.00201775,
-0.00191626,
0.00258991
],
[
-1.5828201,
-1.10561021,
-0.3181273
],
[
0.43402903,
-0.2464485,
-0.3761891
],
[
-0.00201912,
-0.00001189,
0.00033494
],
[
0.00471464,
-0.00087059,
-0.00191505
],
[
0.00007909,
-0.00155018,
0.00116884
],
[
-0.32808362,
-0.24090918,
0.12160424
],
[
0.00072381,
-0.00164531,
0.00172559
],
[
0.00150568,
0.00010357,
0.00127124
],
[
-0.00191039,
-0.0035936,
0.00175345
],
[
0.00257723,
-0.00265703,
0.00268036
],
[
-0.00064144,
0.00063866,
0.00039066
],
[
-0.00115619,
-0.00052226,
0.00152185
],
[
0.00000291,
-0.00115594,
-0.00022091
],
[
-0.00089959,
-0.00263227,
0.00114964
]
] | null |
[] | null | null | null | -17,661.077457 | null | 0.304996 | 3.358891 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:04:25 |
6636893074790001824299956598510847054279084336024379774284378602034658030460908941088110711476370254746679690237909747000748269872037112564985715254717741
|
PO_6636893074790001824299956
|
{"dihedrals": [163.0, 120.0, 23.0], "hash": "8302006083348183827393801809850708599908373657471947526978247937953082291413641315734751357498447049807214697965666521885348419140014015855230808339012586", "id": "MD_8302006083348183827393801"}
|
MD_8302006083348183827393801
| null |
[
"test_dih_beta120_1353"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
12201425319807870941152668187707284679082208711025752134084124714046814932562944356224969254904859242645620851346668275231506365817525361485515840917934988
|
CO_1220142531980787094115266
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.57733117,
0.17378875,
0.97264089
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.62283456,
0.66910757,
1.7646095
],
[
1.56750392,
-0.88799921,
0.75718155
],
[
0.7108121,
2.39328961,
0.88934303
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.24033923,
3.28458339,
0.45695478
],
[
1.69333935,
2.8651387,
1.64673966
],
[
-1.12921629,
2.87525682,
0.20388892
],
[
-0.28108335,
4.13861265,
0.99302152
],
[
2.63773304,
2.01476862,
2.06487966
],
[
3.42948975,
2.44611386,
2.67508392
],
[
3.3954643,
0.00220408,
2.13326929
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31123489,
-1.18985225,
-0.47300001
],
[
-0.5651607,
-0.56104459,
-1.86569561
],
[
-3.08115733,
-0.86046506,
-0.76047008
],
[
-1.76656978,
-2.03710409,
0.88167407
],
[
-4.24278314,
-1.38985718,
-0.20719899
],
[
-3.13640595,
-0.1977747,
-1.62208383
],
[
-4.16787802,
-2.2441792,
0.89184592
],
[
-5.2098956,
-1.14243225,
-0.63777222
],
[
-2.92890452,
-2.5673931,
1.43773246
],
[
-5.07657893,
-2.66072203,
1.31900445
],
[
-2.86744974,
-3.23578149,
2.29304435
],
[
-0.79705849,
-2.29061617,
1.30686285
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4076899605556303228411203257822905024155116130731416851134813609219212092673826681831384040017494112526224230173561161018270415682824853017583489097561460
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00117241,
0.00263505,
0.0019113
],
[
-0.7683887,
-0.42079888,
-0.58681402
],
[
0.00032851,
-0.00090205,
0.00119143
],
[
-0.00321424,
0.00204831,
-0.00281882
],
[
-0.15670819,
0.35774206,
0.08783328
],
[
2.42724993,
1.64336154,
1.53696218
],
[
-0.23495649,
-0.02944713,
-0.18746984
],
[
-0.00368361,
0.00202473,
-0.00113138
],
[
0.02957178,
0.11127339,
0.0002786
],
[
0.00064472,
-0.00157824,
-0.00178907
],
[
-0.00265734,
0.00229816,
-0.00066239
],
[
-0.0068856,
-0.00023353,
-0.00278044
],
[
-0.00001922,
-0.00201046,
0.0004365
],
[
-1.86545711,
-1.22468363,
-0.67384297
],
[
0.83154053,
-0.41019335,
-0.25381012
],
[
-0.00306361,
0.00062311,
0.00071407
],
[
0.00465125,
-0.00036932,
-0.00225099
],
[
-0.00151816,
0.00170684,
-0.00002085
],
[
-0.23645688,
-0.04594915,
0.07900071
],
[
-0.00226175,
0.00256224,
0.00098132
],
[
0.00052051,
0.00157715,
0.00007025
],
[
-0.00419727,
0.00188619,
0.00110555
],
[
-0.00178642,
0.00491078,
-0.00011999
],
[
-0.00046973,
0.00005225,
0.00151807
],
[
-0.0018701,
0.00195717,
0.00303286
],
[
-0.00111313,
0.00113738,
0.00039139
],
[
-0.00097208,
-0.00163063,
-0.00191664
]
] | null |
[] | null | null | null | -17,661.054531 | null | 0.325667 | 3.309748 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:16:40 |
2769536996863066446586142638671524621589086979314542068695386604372959438514275124917080940670581313395458170996894495258684272058126179640381595335070460
|
PO_2769536996863066446586142
|
{"dihedrals": [175.0, 120.0, 257.0], "hash": "3475713238111445741055066392055540757830596381133827259312873424895993065707097203909586535316791731719494041914683464810400614433672607662838156016601562", "id": "MD_3475713238111445741055066"}
|
MD_3475713238111445741055066
| null |
[
"test_dih_beta120_1542"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
4227862675476749254054515645540997759692239142453463564861991100149542514468649421126395128191684804945693906774389638171320971259708418674672048564851101
|
CO_4227862675476749254054515
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.88337683,
0.54593148,
0.33944582
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.89442649,
0.99164243,
1.20139378
],
[
2.11254841,
-0.165407,
-0.44898102
],
[
0.37811082,
2.01750857,
1.49511829
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.86858142,
2.58443484,
1.59712867
],
[
1.33459713,
2.43502002,
2.31735802
],
[
-1.62459829,
2.03093864,
1.21795399
],
[
-1.04834745,
3.03925299,
2.48008063
],
[
2.56362165,
1.92489727,
2.1657822
],
[
3.31591308,
2.29512272,
2.86051536
],
[
3.90939991,
0.61920064,
1.10832548
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30803163,
-1.17509162,
-0.41379137
],
[
-0.53532606,
-0.59114684,
-1.86553125
],
[
-3.05218272,
-1.04783984,
-0.88832355
],
[
-1.80507569,
-1.8254226,
1.01979819
],
[
-4.22305365,
-1.55164393,
-0.32787203
],
[
-3.07918238,
-0.54951791,
-1.85558327
],
[
-4.18517879,
-2.19298314,
0.90812778
],
[
-5.16620738,
-1.44886579,
-0.8587114
],
[
-2.97437795,
-2.32908244,
1.58328183
],
[
-5.09873679,
-2.5908298,
1.34272836
],
[
-2.94045083,
-2.83349244,
2.5458373
],
[
-0.85735565,
-1.93259495,
1.54505309
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12115027517133900638008780629330158304758072052439113324645354151094647164165635229666174741327739555355856435067325107338251062972737134866253428372260679
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00079829,
0.00196142,
0.00159731
],
[
-0.96882596,
0.00083142,
-1.07244688
],
[
0.0014487,
-0.00077077,
0.0002872
],
[
-0.00415439,
-0.00142273,
-0.00016365
],
[
-0.09635799,
0.06721445,
0.12992547
],
[
2.08447419,
1.63943474,
1.47765461
],
[
-0.10584523,
-0.0387323,
0.01059228
],
[
-0.00398532,
-0.00111124,
0.00161286
],
[
0.00436447,
0.06431148,
0.01968641
],
[
0.00056257,
-0.00039352,
-0.0026292
],
[
-0.00470574,
-0.00126485,
0.00256532
],
[
-0.00801206,
-0.00366923,
0.00112993
],
[
0.00137976,
0.00041209,
-0.00213275
],
[
-1.37640256,
-1.45590325,
-0.28449617
],
[
0.63585303,
-0.23148343,
-0.39793303
],
[
-0.00018401,
0.00010429,
-0.00175978
],
[
0.00190477,
0.00154708,
-0.00101457
],
[
-0.0015402,
0.00116245,
-0.00022061
],
[
-0.14803805,
-0.05015279,
0.11812465
],
[
-0.00237306,
0.00193538,
0.00023761
],
[
0.00020081,
0.00109635,
0.00022254
],
[
-0.0040865,
0.00115296,
0.00032501
],
[
-0.00172973,
0.00359155,
-0.00128814
],
[
-0.00059675,
0.00012679,
0.00097331
],
[
-0.00185842,
0.00142645,
0.00197213
],
[
-0.00105352,
0.00088801,
-0.00035595
],
[
-0.00123708,
-0.00229283,
-0.00246589
]
] | null |
[] | null | null | null | -17,661.158404 | null | 0.292685 | 3.035826 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:34:30 |
3357157197977629862482382090971181226831141167298341193277597032161440954619469058165751703071782078233107565173395313458820746999623487247766594676828147
|
PO_3357157197977629862482382
|
{"dihedrals": [211.0, 120.0, 269.0], "hash": "7246271419511040113067513134136336817176641856329525215017532940912967649814085216158298361672003787994284572226907260702007572136789646220726274303172707", "id": "MD_7246271419511040113067513"}
|
MD_7246271419511040113067513
| null |
[
"test_dih_beta120_1994"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
3914226366160103309510489397635561552825373124676886099779129772494304185117531040089867383643847474391099327765258653768415522138603974545652167911282384
|
CO_3914226366160103309510489
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91681301,
0.95990347,
0.09304201
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91802975,
1.33087652,
0.99983664
],
[
2.15576424,
0.62037825,
-0.91203547
],
[
0.30315068,
1.49089742,
1.80553844
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.01271981,
1.59751462,
2.18391741
],
[
1.25494562,
1.84240643,
2.66635156
],
[
-1.65806756,
1.02110334,
1.66145276
],
[
-1.15789706,
1.63747443,
3.18200726
],
[
2.52775923,
1.76182865,
2.256751
],
[
3.27488129,
2.05830215,
2.99163523
],
[
3.96754037,
1.28498191,
0.72808299
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32034652,
-1.16814884,
-0.42333493
],
[
-0.54602951,
-0.59348905,
-1.86652449
],
[
-3.00899473,
-0.42656409,
-0.11264084
],
[
-1.85156086,
-2.52318116,
0.15719418
],
[
-4.17457832,
-1.01440718,
0.37151465
],
[
-3.00073765,
0.61911786,
-0.41128166
],
[
-4.18272859,
-2.35647615,
0.74754466
],
[
-5.08377371,
-0.42335826,
0.44979863
],
[
-3.01866999,
-3.11189457,
0.63927569
],
[
-5.09527013,
-2.81066897,
1.12500824
],
[
-3.01744021,
-4.15800364,
0.93577244
],
[
-0.93971277,
-3.11267701,
0.07909542
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8820215818339729780036201820027156917035544031555000567212958036857796500193405431762488249122290488257128726050523920646869096684180654215552238978182714
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00072724,
0.00265329,
0.00118006
],
[
-1.2997867,
-0.08725567,
-0.78979413
],
[
0.0011512,
0.00117938,
0.00063083
],
[
-0.00331601,
0.00225101,
-0.00202554
],
[
0.02254838,
0.01899632,
0.02947813
],
[
2.14201067,
1.78410016,
1.02163176
],
[
0.03460042,
0.01067586,
0.08675172
],
[
-0.00279307,
-0.00164424,
0.00037916
],
[
-0.03646293,
0.04393428,
0.0654562
],
[
-0.00032051,
0.00325883,
-0.00392027
],
[
-0.00437156,
-0.00231548,
-0.0003716
],
[
-0.00686156,
-0.00436528,
-0.00019414
],
[
0.00113517,
0.00218428,
-0.00335917
],
[
-1.24650272,
-1.07888075,
-0.01566092
],
[
0.62698297,
-0.63755686,
-0.50336663
],
[
0.00153941,
0.0000963,
-0.00242475
],
[
0.00262784,
0.00186618,
-0.0021154
],
[
-0.00140036,
0.00161201,
0.00074466
],
[
-0.21986181,
-0.07070666,
0.101977
],
[
-0.00162715,
0.00065677,
0.00254126
],
[
0.00040934,
0.00070575,
0.00187077
],
[
-0.00375603,
0.00249356,
0.00320933
],
[
-0.00016159,
0.00462546,
0.00310481
],
[
-0.00062059,
-0.00042355,
0.00217984
],
[
-0.0017031,
-0.00012204,
0.00271208
],
[
-0.00175984,
0.00145771,
0.00015926
],
[
-0.0024271,
0.00052339,
-0.00077432
]
] | null |
[] | null | null | null | -17,661.175774 | null | 0.285657 | 2.968999 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:51:37 |
12928577078845467670527024369318381982567681506845866901820260572590052570459742902633570557308480811883015509187256780001598757837133049339393367283612860
|
PO_1292857707884546767052702
|
{"dihedrals": [239.0, 120.0, 215.0], "hash": "9665148016156114141603527870604955565425486444310948413971245875056941468543497989033961969982760506364982507190780863366571322832006294495159760532003920", "id": "MD_9665148016156114141603527"}
|
MD_9665148016156114141603527
| null |
[
"test_dih_beta120_2332"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
6941214829549631150131730659925246701792762053416793637933844580491940404945701172786572628785632443959474629923950662356050176933565325231366820892538707
|
CO_6941214829549631150131730
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.85670568,
0.47607375,
1.7324295
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.01191277,
0.87820542,
2.41525145
],
[
0.1697257,
-0.26019911,
2.14413266
],
[
1.49397097,
1.99692203,
-0.03248399
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.2309965,
2.52941922,
-1.27076676
],
[
2.58389829,
2.38682258,
0.62302842
],
[
0.26337613,
2.48718962,
-1.5599388
],
[
1.71950182,
3.39025453,
-1.46868704
],
[
2.82712502,
1.82360499,
1.81435421
],
[
3.73537402,
2.15962743,
2.31254998
],
[
2.26311262,
0.4649642,
3.38661256
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32828065,
-1.15848281,
-0.42548007
],
[
-0.54898997,
-0.59514934,
-1.86608539
],
[
-2.64198468,
-0.50264697,
0.69992252
],
[
-2.22091005,
-2.45309426,
-0.63466093
],
[
-3.80674756,
-1.09626791,
1.18479849
],
[
-2.36006534,
0.49435188,
1.02218677
],
[
-4.18010811,
-2.36801458,
0.76348317
],
[
-4.42719544,
-0.55560712,
1.89550384
],
[
-3.38061138,
-3.04914753,
-0.15225629
],
[
-5.08970691,
-2.82609098,
1.14361736
],
[
-3.66201081,
-4.04333662,
-0.49099931
],
[
-1.60103836,
-2.98904387,
-1.35318951
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10166871740834628579213077130535867465210675560913607844477700616232807233299754917179136015437192264439681559573682170222428628869650734503122751833884683
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00052903,
0.00194307,
0.00109338
],
[
-1.0223679,
-0.17992749,
-1.1112143
],
[
-0.00128677,
0.00188751,
0.00189071
],
[
-0.0037416,
0.00009452,
-0.00150282
],
[
-0.02418584,
0.06394043,
0.2296801
],
[
2.00161294,
1.81752943,
1.14274037
],
[
0.01543681,
0.03427305,
-0.08337033
],
[
-0.00219602,
0.00199442,
-0.00159201
],
[
0.10179256,
0.0145001,
-0.00724445
],
[
-0.00010193,
-0.00358364,
-0.00120286
],
[
-0.00333026,
0.00254658,
-0.00168974
],
[
-0.00654567,
0.00410127,
-0.00237609
],
[
-0.00332479,
0.00135062,
0.00311588
],
[
-1.30872161,
-0.96813592,
0.27509974
],
[
0.36929262,
-0.57128952,
-0.40259411
],
[
0.00119211,
-0.00004346,
-0.00232231
],
[
0.00196939,
0.00087032,
-0.00111752
],
[
-0.00143447,
0.00064829,
0.00165451
],
[
-0.10955339,
-0.22280794,
-0.05158388
],
[
-0.00056703,
-0.00178712,
0.00121527
],
[
-0.00021875,
-0.00113675,
0.00098972
],
[
-0.00175595,
0.00142239,
0.00390579
],
[
0.0009069,
0.00173123,
0.00371109
],
[
-0.00015365,
-0.00174467,
0.00033401
],
[
-0.00128008,
-0.0009844,
0.0009993
],
[
-0.00087205,
0.00152405,
0.00016745
],
[
-0.00109459,
0.00108363,
0.00121312
]
] | null |
[] | null | null | null | -17,661.181474 | null | 0.283188 | 2.935255 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:48:37 |
4411795011698239697699810128981333412447837954620122431118236515159627003188413197113183645690231834121702601464112738705439243749926524413860811504816752
|
PO_4411795011698239697699810
|
{"dihedrals": [115.0, 120.0, 173.0], "hash": "5696313423775194774722957003601927469653080440395610094269300565215134428760332803225005229105226337167759219972892132170616632759600283511469989457571167", "id": "MD_5696313423775194774722957"}
|
MD_5696313423775194774722957
| null |
[
"test_dih_beta120_778"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
12851530658434021308797251723203515934052123963087062987320296438667203022430697417178706175739458781779446629851313927487755888897138021990888979456842106
|
CO_1285153065843402130879725
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.52789561,
1.32511068,
1.84495932
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.71651686,
1.64609212,
2.51377685
],
[
-0.43454626,
1.30613867,
2.34885916
],
[
1.84386239,
1.12034478,
-0.16903184
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.88424391,
0.87965606,
-1.5205093
],
[
2.97225669,
1.42018445,
0.46721941
],
[
1.00922706,
1.01657713,
-2.00763466
],
[
2.70990488,
1.23104371,
-1.98326391
],
[
2.89365433,
1.66221289,
1.78340104
],
[
3.83785924,
1.89802548,
2.27183931
],
[
1.71928494,
1.87661684,
3.57404767
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33330677,
-1.15597764,
-0.43421102
],
[
-0.56123864,
-0.60782749,
-1.86570406
],
[
-2.12235622,
-1.19710258,
1.15088862
],
[
-2.74459912,
-1.75138378,
-1.10702348
],
[
-3.30505897,
-1.7637616,
1.61212102
],
[
-1.4119398,
-0.77133543,
1.8556913
],
[
-4.21381349,
-2.32439591,
0.71449173
],
[
-3.51955963,
-1.77410527,
2.67795569
],
[
-3.93213607,
-2.3191202,
-0.64722487
],
[
-5.13804512,
-2.76496333,
1.0797181
],
[
-4.63596709,
-2.75415007,
-1.35270148
],
[
-2.52511257,
-1.74385476,
-2.17323758
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8568226365457749763639042504036899117649666257465182551790522008339351850531771323349822963062905276667393205623003195862898358630436216378863198208375982
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00115134,
-0.00106399,
0.00162755
],
[
-1.02058293,
-0.3671387,
-1.39734192
],
[
0.00149451,
-0.00050638,
0.00172977
],
[
-0.00111656,
-0.00539806,
-0.00215762
],
[
0.15171993,
0.26688805,
0.39257844
],
[
1.55448671,
2.15523431,
1.46944211
],
[
0.08213247,
-0.1459641,
-0.17486195
],
[
0.00243714,
0.00106005,
-0.00489013
],
[
0.13343412,
0.15163713,
-0.00720852
],
[
0.00469902,
-0.00568933,
-0.00207206
],
[
-0.00068782,
0.0009789,
-0.00432401
],
[
-0.00219595,
0.00525753,
-0.00689365
],
[
-0.00055458,
-0.00322,
0.00393215
],
[
-1.19015281,
-1.48533906,
0.38428811
],
[
0.46414456,
-0.56022481,
-0.81155063
],
[
-0.00344126,
0.00264383,
-0.00211613
],
[
0.00462756,
0.00053041,
0.00435713
],
[
-0.00094624,
0.00013469,
-0.00067781
],
[
-0.17631056,
-0.0177895,
0.13800072
],
[
0.00003246,
0.00187996,
0.00190668
],
[
0.00085808,
0.00120525,
-0.00134813
],
[
-0.00072765,
0.00112573,
0.001942
],
[
0.00067456,
0.00390012,
0.00382567
],
[
0.00062081,
0.00112594,
0.00230291
],
[
-0.0021899,
0.00019445,
0.00205597
],
[
0.00007223,
-0.00086537,
0.00257275
],
[
-0.00137655,
-0.00059705,
0.00488058
]
] | null |
[] | null | null | null | -17,661.095629 | null | 0.336481 | 3.036565 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:28:17 |
4613446727417749598473741211485406567873284645614372614393833632223345062420079064636203409396962503868438567757642530371312309528504829419648228514500927
|
PO_4613446727417749598473741
|
{"dihedrals": [71.0, 120.0, 125.0], "hash": "6707708769258325319026201500874386350152997664740868065695362356822116210645112216057634589790554410756503889844754315208929292794380228429548737021044696", "id": "MD_6707708769258325319026201"}
|
MD_6707708769258325319026201
| null |
[
"test_dih_beta120_220"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
8219772862198837612658258720662800823872995816746079845810123925685980787124306697592754432973791235192738182525532554540171837455134987705504575862228171
|
CO_8219772862198837612658258
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.7330271,
0.66681074,
1.82021917
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.8995605,
1.04662036,
2.49658995
],
[
-0.05769404,
0.09537232,
2.30034006
],
[
1.62406482,
1.78549069,
-0.12831373
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.4745529,
2.13082334,
-1.44908797
],
[
2.7272677,
2.15312733,
0.51826075
],
[
0.52044842,
2.15272557,
-1.78210137
],
[
2.07366474,
2.88261205,
-1.75690818
],
[
2.84898017,
1.77602655,
1.7984653
],
[
3.76962775,
2.08706079,
2.29019771
],
[
2.05866985,
0.78127404,
3.53664389
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33034886,
-1.15825611,
-0.43033597
],
[
-0.5470866,
-0.59095319,
-1.86652105
],
[
-2.11441726,
-2.54531324,
-0.30560376
],
[
-2.77269337,
-0.32506652,
0.36708329
],
[
-3.30958811,
-3.05699598,
0.18893837
],
[
-1.38569322,
-3.21416533,
-0.76180881
],
[
-4.24212683,
-2.20339108,
0.77530119
],
[
-3.51319409,
-4.12281647,
0.12004131
],
[
-3.97052684,
-0.84133848,
0.86098455
],
[
-5.17645468,
-2.60050164,
1.16416556
],
[
-4.69679924,
-0.17173117,
1.31621654
],
[
-2.56429359,
0.73515561,
0.43612135
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9387229475434609346503652372405004562471286252735744882372824652603246299054433946751363473970882152917685630155469843462682256760697210066828758671404407
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00092084,
0.0007625,
0.00003616
],
[
-1.00368471,
-0.23329685,
-1.17073823
],
[
0.0000681,
0.00077242,
0.00116357
],
[
-0.00143715,
-0.00048633,
-0.002054
],
[
-0.00982054,
0.09474036,
0.26859981
],
[
1.99882067,
1.90132811,
1.10375227
],
[
0.04647723,
-0.01564651,
-0.10245149
],
[
-0.00154117,
0.00173818,
-0.00158817
],
[
0.08789073,
0.02038794,
0.01415905
],
[
-0.00076812,
-0.00274488,
-0.00011451
],
[
-0.00322934,
0.00145235,
-0.00280946
],
[
-0.00582186,
0.00331452,
-0.0034342
],
[
-0.00202511,
-0.00063099,
0.00140672
],
[
-1.05447548,
-1.28466033,
0.11863298
],
[
0.34327725,
-0.14688503,
-0.36422875
],
[
0.00164776,
0.00005125,
-0.00218741
],
[
0.00138986,
0.00110836,
-0.00172564
],
[
0.00039503,
-0.00168742,
-0.00004455
],
[
-0.39473042,
-0.32357606,
0.14161509
],
[
-0.00061963,
-0.00229469,
0.00057068
],
[
0.00108409,
0.00042091,
0.00030215
],
[
-0.00140404,
-0.0038762,
0.0001696
],
[
0.00221417,
-0.00324472,
-0.00010489
],
[
-0.00097545,
-0.00067985,
0.00027961
],
[
-0.00158424,
-0.00143599,
0.00049795
],
[
-0.0001937,
-0.00182194,
-0.00089904
],
[
-0.00187478,
-0.00310912,
0.00119471
]
] | null |
[] | null | null | null | -17,661.15251 | null | 0.288581 | 2.971296 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:10:10 |
6117997719271775833075785211471583298677590317240128295257067403764330874603897362338444877508576381420367935186197827880455725710849260794820209045458893
|
PO_6117997719271775833075785
|
{"dihedrals": [103.0, 120.0, 11.0], "hash": "7182080988885916145471317335675966458798750244975440784960228281470437077023561726161950137698641147500987315693102487525788501198284048326824118397013720", "id": "MD_7182080988885916145471317"}
|
MD_7182080988885916145471317
| null |
[
"test_dih_beta120_601"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
3395110857743813921882286726139486131863563170419235965538284483744972017011112725466020490677956162787379454261433736733392116008664091790369460868272640
|
CO_3395110857743813921882286
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.85245847,
0.44878249,
0.44013107
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.86753202,
0.90953896,
1.28926758
],
[
2.06637289,
-0.35098889,
-0.2618067
],
[
0.43177375,
2.13629591,
1.37451396
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.7669083,
2.80651389,
1.36979815
],
[
1.39011104,
2.56951661,
2.18545312
],
[
-1.5549824,
2.27501206,
1.02608606
],
[
-0.93212216,
3.37280991,
2.18879773
],
[
2.5811708,
1.95980131,
2.1393299
],
[
3.33684112,
2.34746017,
2.82059212
],
[
3.85339868,
0.45654032,
1.27074134
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3060424,
-1.17761193,
-0.4148293
],
[
-0.54090243,
-0.60153835,
-1.86445601
],
[
-2.23490769,
-0.97667293,
1.10619684
],
[
-2.62209323,
-1.96968485,
-1.05499485
],
[
-3.40436732,
-1.56326056,
1.57924914
],
[
-1.62961212,
-0.35584869,
1.76367844
],
[
-4.18464099,
-2.3557137,
0.73830581
],
[
-3.70961382,
-1.40308131,
2.61039276
],
[
-3.79304861,
-2.55836793,
-0.58141912
],
[
-5.0982872,
-2.81037424,
1.11268038
],
[
-4.40181227,
-3.1686845,
-1.24410815
],
[
-2.3185014,
-2.1202418,
-2.08944273
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2677424190040993894598666446655293153043234317692753862028180146896559353929069847548935009449893463141705027312524607153350787074116067105797421063101017
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00117424,
0.00271504,
0.00145829
],
[
-0.74265212,
0.00412627,
-1.13302485
],
[
0.00148813,
-0.00062893,
-0.00025151
],
[
-0.00434162,
-0.00051224,
-0.00024082
],
[
-0.12044325,
0.09793138,
0.18132504
],
[
2.28903504,
1.53799965,
1.43582244
],
[
-0.18625139,
-0.0671147,
-0.0096421
],
[
-0.00456286,
-0.00018439,
0.00133374
],
[
-0.01540032,
0.09945616,
-0.00519636
],
[
0.00078016,
0.00006428,
-0.00308674
],
[
-0.00459644,
-0.00000615,
0.00260101
],
[
-0.00835766,
-0.00265292,
0.0001249
],
[
0.00171312,
0.00065357,
-0.00257775
],
[
-1.42490732,
-1.15790968,
0.19547479
],
[
0.40503627,
-0.4479741,
-0.82934979
],
[
-0.00095743,
-0.00097586,
-0.0010276
],
[
0.00295674,
0.00124803,
-0.00085006
],
[
-0.00007276,
0.00050843,
0.0015861
],
[
-0.18177228,
-0.07575313,
0.15292169
],
[
-0.00034318,
0.001043,
0.00245854
],
[
0.00123727,
0.00094656,
-0.00015377
],
[
-0.00338851,
0.00123622,
0.00320247
],
[
0.00117386,
0.0024881,
0.00280044
],
[
-0.00186131,
0.0014039,
-0.00019838
],
[
-0.00251116,
0.00152032,
0.00074216
],
[
-0.00130704,
0.00109998,
0.00188519
],
[
-0.00086818,
-0.00072879,
0.00186294
]
] | null |
[] | null | null | null | -17,661.147503 | null | 0.303241 | 3.109133 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:41:29 |
11058597156315570945004198451738044161436130099179613267456607748575088898548891914651529137993229286620145467604681896066619642718926485032809224128320784
|
PO_1105859715631557094500419
|
{"dihedrals": [203.0, 120.0, 137.0], "hash": "11785712417213726265202291940074074882557047096988038606774763154959361765329408836293147043926534290872938862053269579282637835726013192778531825094509601", "id": "MD_1178571241721372626520229"}
|
MD_1178571241721372626520229
| null |
[
"test_dih_beta120_1872"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
5316347206219658345209501919157942868669393907674264145884203662482940291243063286106514082792928514686546249406397403937923488973090804611673861881727860
|
CO_5316347206219658345209501
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.89761572,
0.42467247,
1.69841127
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.04727734,
0.83557135,
2.38539466
],
[
0.24575552,
-0.35719128,
2.08241396
],
[
1.44633574,
2.0598552,
0.00830573
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.14173085,
2.64819339,
-1.19466022
],
[
2.53035603,
2.45768163,
0.66850487
],
[
0.17180756,
2.58279483,
-1.47154434
],
[
1.59182582,
3.53803627,
-1.35094797
],
[
2.81553623,
1.84253793,
1.82434635
],
[
3.71822246,
2.1875729,
2.32643089
],
[
2.32919618,
0.38236816,
3.33013703
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32858315,
-1.15867798,
-0.426935
],
[
-0.54985116,
-0.59394117,
-1.86607897
],
[
-2.64054686,
-0.50333478,
0.70163983
],
[
-2.22091005,
-2.45309426,
-0.63466093
],
[
-3.80504825,
-1.09705187,
1.18697147
],
[
-2.3573811,
0.49278051,
1.02546251
],
[
-4.17905699,
-2.36837673,
0.76492469
],
[
-4.4246117,
-0.55695837,
1.89886732
],
[
-3.38033901,
-3.04923455,
-0.15171223
],
[
-5.08848079,
-2.82648056,
1.14544091
],
[
-3.66210483,
-4.04325266,
-0.49064176
],
[
-1.60163247,
-2.98868747,
-1.35397153
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4717535576863141896447667927600297077856967519477728911039997001036990013557736255115977402026719974230468916497581795948624049330010601749928730364867525
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00047513,
0.00199604,
0.0011847
],
[
-1.0427177,
-0.15953739,
-1.08203286
],
[
-0.00143384,
0.00176369,
0.00215572
],
[
-0.00365915,
-0.00016271,
-0.00163041
],
[
-0.03074727,
0.05286305,
0.22268811
],
[
2.05585858,
1.79100081,
1.13334157
],
[
0.00528005,
0.0431477,
-0.08190872
],
[
-0.00229851,
0.0019499,
-0.00149066
],
[
0.10645722,
0.01688164,
-0.01531062
],
[
0.00007088,
-0.00354375,
-0.00143014
],
[
-0.00340799,
0.0025162,
-0.00156758
],
[
-0.00673414,
0.00386401,
-0.00220504
],
[
-0.00344843,
0.00111165,
0.00332265
],
[
-1.33677563,
-0.95630804,
0.26275219
],
[
0.37987125,
-0.57764219,
-0.39436324
],
[
0.0011693,
-0.00004426,
-0.00237706
],
[
0.00187079,
0.00085024,
-0.00113262
],
[
-0.00134153,
0.00060684,
0.00179362
],
[
-0.1135358,
-0.22113894,
-0.0545812
],
[
-0.00054795,
-0.00189072,
0.00129315
],
[
-0.00017154,
-0.00117468,
0.0010663
],
[
-0.00176383,
0.00146834,
0.0038446
],
[
0.00100526,
0.00163795,
0.00389223
],
[
-0.0002132,
-0.00174559,
0.00030227
],
[
-0.00128019,
-0.0010682,
0.00104336
],
[
-0.0008669,
0.0015021,
0.00015212
],
[
-0.00111484,
0.00109632,
0.00119757
]
] | null |
[] | null | null | null | -17,661.182847 | null | 0.284188 | 2.952745 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:23:26 |
2161870657247674622809832421563084122177111079322452507619034589130029401475078712787704097203020612076507127010739036449942096653052493803725821077666869
|
PO_2161870657247674622809832
|
{"dihedrals": [119.0, 120.0, 173.0], "hash": "7650510179838845083398170208288906594291721096336411499694205597240225694681474752340224286784768702224139255939120434319761696020631072099718120318275346", "id": "MD_7650510179838845083398170"}
|
MD_7650510179838845083398170
| null |
[
"test_dih_beta120_828"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
6244051839797030252296315580061258148734415450175660729193820551461925156166908403446526016696167044970597139754024087315658408913726428221026180549397657
|
CO_6244051839797030252296315
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.59844933,
0.99096063,
1.87658186
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.77396995,
1.35202736,
2.54825097
],
[
-0.30377941,
0.68694193,
2.40063589
],
[
1.76008653,
1.46401836,
-0.18899334
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.72861863,
1.52568282,
-1.56058377
],
[
2.8757272,
1.80677664,
0.44980186
],
[
0.8069883,
1.61681277,
-1.96553543
],
[
2.45462104,
2.09461473,
-1.97104695
],
[
2.86724835,
1.73650811,
1.78838963
],
[
3.79905875,
2.01989841,
2.27585875
],
[
1.83034587,
1.33716591,
3.63181762
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32797214,
-1.15890127,
-0.4276914
],
[
-0.54690809,
-0.59069251,
-1.86669464
],
[
-3.05576671,
-1.02520054,
-0.87518649
],
[
-1.80507569,
-1.8254226,
1.01979819
],
[
-4.2306558,
-1.50261326,
-0.30022435
],
[
-3.0842131,
-0.5245287,
-1.84121676
],
[
-4.19335736,
-2.14113133,
0.93712732
],
[
-5.17779209,
-1.37823387,
-0.8192781
],
[
-2.97792356,
-2.30359839,
1.59797276
],
[
-5.11094481,
-2.51542522,
1.38399348
],
[
-2.94420068,
-2.80783157,
2.56078478
],
[
-0.85292054,
-1.95555944,
1.53222617
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7817844143967898371092793347760971116607110330322950989540155282548544143107785668097817190451343771092772533449916730713609962374606077360966880282178584
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00346315,
-0.00213397,
0.00007299
],
[
-1.06649416,
-0.27850348,
-1.26819989
],
[
0.00321325,
-0.00363128,
0.0011606
],
[
-0.00072024,
-0.00689799,
-0.00399538
],
[
0.05509717,
0.18536668,
0.33648886
],
[
1.47772034,
2.09484863,
1.46977758
],
[
0.07390033,
-0.11501552,
-0.14000005
],
[
-0.00130613,
0.00075454,
-0.00338852
],
[
0.06880952,
0.06702151,
0.03589722
],
[
-0.00031127,
-0.00810946,
-0.00027253
],
[
-0.0014393,
-0.00180688,
-0.00473127
],
[
-0.00443346,
0.00194581,
-0.00712906
],
[
0.00129339,
-0.00905017,
0.00208038
],
[
-1.16512855,
-1.58032249,
-0.22671123
],
[
0.72935135,
-0.25052874,
-0.28611967
],
[
0.00153308,
0.00089946,
-0.00100227
],
[
0.00422159,
0.000693,
-0.00227996
],
[
-0.00208907,
0.00109937,
-0.0006168
],
[
-0.16557264,
-0.0902198,
0.10729194
],
[
-0.00240915,
-0.00051353,
0.00007253
],
[
0.00106109,
-0.00036568,
-0.00004009
],
[
-0.00425238,
-0.00136825,
-0.00192505
],
[
-0.00130349,
0.00039024,
-0.00389708
],
[
-0.00075999,
-0.00198575,
0.00014998
],
[
-0.00163523,
-0.00120538,
0.00132083
],
[
-0.00016248,
-0.00034493,
-0.00161179
],
[
-0.00164672,
-0.00101595,
-0.00239229
]
] | null |
[] | null | null | null | -17,661.144903 | null | 0.311886 | 2.955046 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:41:20 |
3617386471274767356938107545162614698959584048905667109096287988030574354562780751494510841094352915105329977564650537495450744809782870600382188144010994
|
PO_3617386471274767356938107
|
{"dihedrals": [87.0, 120.0, 269.0], "hash": "418675618435595027095839604338876397337522473172168949291111597394846185730390056269056936793150422250779048745204843065596896110477364027260001404906732", "id": "MD_4186756184355950270958396"}
|
MD_4186756184355950270958396
| null |
[
"test_dih_beta120_444"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
8998144511463269637378082728370752184074972122460877638688821552580910695981255515646553632260564340405389245231427662412577181187162088380987150816589983
|
CO_8998144511463269637378082
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91921109,
0.88950607,
0.12060881
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.92058633,
1.27034842,
1.02319925
],
[
2.16170904,
0.48822997,
-0.86056103
],
[
0.30258397,
1.57383178,
1.77367826
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.01330004,
1.75312337,
2.12347368
],
[
1.25426283,
1.93407624,
2.63053909
],
[
-1.67368891,
1.17465726,
1.6225181
],
[
-1.17128281,
1.85395723,
3.11527123
],
[
2.52920522,
1.78260423,
2.24853455
],
[
3.275921,
2.08858238,
2.97985116
],
[
3.97128615,
1.16984871,
0.77145121
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32326721,
-1.16699584,
-0.42770487
],
[
-0.54836808,
-0.59168196,
-1.86621909
],
[
-1.9014586,
-2.48067566,
0.28177358
],
[
-2.99109162,
-0.39632168,
-0.22283296
],
[
-3.10133066,
-2.991698,
0.77352338
],
[
-1.00442543,
-3.09747073,
0.29332464
],
[
-4.24782822,
-2.20330516,
0.76910858
],
[
-3.13772613,
-4.0047889,
1.16616546
],
[
-4.1899007,
-0.90328508,
0.26970205
],
[
-5.18411761,
-2.5988882,
1.15438225
],
[
-5.08326185,
-0.28344068,
0.25987584
],
[
-2.94455702,
0.61831509,
-0.61106845
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
889937427051484236489397147466109103611977212271933272908576956642659649527361124966354645646615573633413469019930309607552972530649557071632997241435112
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00055584,
0.00263067,
0.00101371
],
[
-1.27081811,
-0.07047707,
-0.8137491
],
[
0.00123407,
0.00098495,
-0.00055858
],
[
-0.00273058,
0.00198724,
-0.00226472
],
[
0.0070109,
0.01555152,
0.03217368
],
[
2.1444411,
1.72538539,
1.08579743
],
[
0.0186062,
0.00861786,
0.07503522
],
[
-0.00268422,
-0.00118675,
0.00055361
],
[
-0.03424967,
0.04594188,
0.05156963
],
[
-0.00003334,
0.00159562,
-0.00290476
],
[
-0.00361819,
-0.001343,
0.000493
],
[
-0.00606794,
-0.00335327,
-0.00041697
],
[
0.00093589,
0.00224791,
-0.00339472
],
[
-1.06890379,
-1.40344734,
-0.03406297
],
[
0.47755183,
-0.34036938,
-0.44068538
],
[
0.00119555,
0.00024301,
-0.00207195
],
[
0.00196405,
0.00178662,
-0.00134164
],
[
-0.00002177,
-0.00171139,
0.00107387
],
[
-0.2629036,
0.02879613,
0.04466961
],
[
-0.00036759,
-0.00122455,
0.0014408
],
[
0.00020896,
0.00021913,
-0.00038009
],
[
-0.00067296,
-0.00418332,
0.00227873
],
[
0.00238308,
-0.00294629,
0.00147089
],
[
-0.00091757,
-0.00028836,
0.00030609
],
[
-0.00111253,
-0.00081229,
0.00205679
],
[
0.00049782,
-0.00216602,
0.00144232
],
[
-0.00148342,
-0.00247889,
0.00045552
]
] | null |
[] | null | null | null | -17,661.182494 | null | 0.277211 | 2.958807 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:22:58 |
8550087662305729752816717726228173112161212731307692437460976106684536618550977691140183823170895857873751742654078012715433106940992974193555226604428392
|
PO_8550087662305729752816717
|
{"dihedrals": [235.0, 120.0, 41.0], "hash": "6792645311664059935548113237091164977649235940021510437261951597457359475087351692539108167043756339135886937550036858807529088143913084278723854825243600", "id": "MD_6792645311664059935548113"}
|
MD_6792645311664059935548113
| null |
[
"test_dih_beta120_2256"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
6788732547508259556097974117045602084834505137542740351808183649391642646235860072443529801913331979560011226963770141860419216658632236962116664840583208
|
CO_6788732547508259556097974
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.63723691,
0.19910476,
0.88248033
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.67777392,
0.69483206,
1.68067364
],
[
1.68360239,
-0.84205742,
0.58716952
],
[
0.66374358,
2.37328842,
0.96199293
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.32902464,
3.24774881,
0.59350505
],
[
1.6412241,
2.84450225,
1.726194
],
[
-1.20516351,
2.81730811,
0.33121805
],
[
-0.39530348,
4.06772984,
1.17811628
],
[
2.63415684,
2.01660982,
2.07016911
],
[
3.41899938,
2.44679689,
2.69008599
],
[
3.49427648,
0.04659984,
1.98189605
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30416805,
-1.19534562,
-0.46513537
],
[
-0.55826228,
-0.56304351,
-1.86576105
],
[
-3.08880819,
-0.69746216,
-0.60160848
],
[
-1.75597065,
-2.22271286,
0.70615464
],
[
-4.24536448,
-1.2526214,
-0.06509696
],
[
-3.15309027,
0.11294486,
-1.32502707
],
[
-4.16007408,
-2.29483126,
0.85795174
],
[
-5.21880303,
-0.87797577,
-0.37173629
],
[
-2.91488815,
-2.77954162,
1.24512409
],
[
-5.06660852,
-2.72919348,
1.27174398
],
[
-2.845029,
-3.59180302,
1.96446116
],
[
-0.7810836,
-2.60107749,
1.00819886
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4892114499224774152363687768436532414032626826982614584031108145264303295907306042635265058140154411603250807891425328229478179908166855448789233098063803
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00102706,
0.00285368,
0.00287922
],
[
-0.67352672,
-0.38124566,
-0.69248771
],
[
0.00006751,
-0.00139724,
0.00204165
],
[
-0.00529728,
0.00189742,
-0.00101261
],
[
-0.17877305,
0.34175292,
0.12066898
],
[
2.43881514,
1.63891788,
1.52819331
],
[
-0.25720804,
-0.02356616,
-0.1709169
],
[
-0.00462671,
0.00209154,
-0.00073153
],
[
0.02334781,
0.1060205,
0.01118393
],
[
0.00146144,
-0.00070842,
-0.00382418
],
[
-0.00373363,
0.00219058,
0.00056334
],
[
-0.00858924,
-0.0009341,
-0.00203543
],
[
-0.0003476,
-0.00281951,
0.00118463
],
[
-1.88799987,
-1.17535843,
-0.57198982
],
[
0.82691401,
-0.50656739,
-0.29250261
],
[
-0.00327309,
0.00057546,
-0.00026404
],
[
0.00449754,
-0.00008031,
-0.00270768
],
[
-0.00129292,
0.00224175,
0.00032562
],
[
-0.26047492,
-0.021143,
0.06151977
],
[
-0.0023266,
0.0030606,
0.00178991
],
[
0.00133331,
0.0019351,
0.00030167
],
[
-0.00428036,
0.00232036,
0.00211728
],
[
-0.00133984,
0.00599872,
0.00125833
],
[
-0.0004844,
-0.0000075,
0.00186172
],
[
-0.00163666,
0.00194585,
0.00386584
],
[
-0.00088267,
0.0012398,
0.00079781
],
[
-0.00137022,
-0.00121447,
-0.00208047
]
] | null |
[] | null | null | null | -17,661.047257 | null | 0.327022 | 3.311985 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:27:16 |
9067026070435175960954496224057355592146928904546834665127293115574223070283876006906804302660580325670991178961092773788876998321054000777491796751093157
|
PO_9067026070435175960954496
|
{"dihedrals": [179.0, 120.0, 245.0], "hash": "10883532052775817847532855500708219280315044503323218614784820068366572651942450997732802415323906585115895176933049284341442084306744203582822701622221967", "id": "MD_1088353205277581784753285"}
|
MD_1088353205277581784753285
| null |
[
"test_dih_beta120_1590"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
9068000324932362964014277993924330324746677937177295462761586893634942861624262093257873187199157085007620885287721651726501902872454882552251090158062525
|
CO_9068000324932362964014277
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.86721307,
0.49118988,
0.3935171
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.87799783,
0.9419115,
1.25300311
],
[
2.08953293,
-0.26809632,
-0.35019397
],
[
0.40327984,
2.07909857,
1.43623967
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.82086018,
2.69961953,
1.48611949
],
[
1.35824998,
2.50294543,
2.25525205
],
[
-1.59298604,
2.15631193,
1.12510495
],
[
-0.996292,
3.20089622,
2.3448056
],
[
2.56829206,
1.93727895,
2.15977285
],
[
3.32069721,
2.31380337,
2.85076925
],
[
3.87770801,
0.52304581,
1.20213074
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30234829,
-1.18270664,
-0.41271891
],
[
-0.53924497,
-0.59947182,
-1.86511704
],
[
-2.71323746,
-0.48270815,
0.6154348
],
[
-2.15683053,
-2.49912449,
-0.53385207
],
[
-3.87579336,
-1.08299086,
1.09519728
],
[
-2.48759552,
0.5343851,
0.90600821
],
[
-4.18619141,
-2.3945633,
0.75593572
],
[
-4.54192086,
-0.51570118,
1.74054122
],
[
-3.3147195,
-3.10690184,
-0.06343013
],
[
-5.09577181,
-2.8586639,
1.12824284
],
[
-3.53524776,
-4.1358846,
-0.33635921
],
[
-1.48370558,
-3.06756454,
-1.17604935
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1326485841841762146510948428883259805629695131088343880598749700068431699552574559120197955043402317479842441183795917317241940097357651263717617073811833
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00176966,
0.00395251,
0.00029328
],
[
-0.87303163,
0.01201351,
-1.06216519
],
[
0.00161011,
0.00004104,
-0.002496
],
[
-0.00410438,
0.00015821,
-0.00415971
],
[
-0.04271206,
-0.00892211,
0.12797813
],
[
2.4275879,
1.47387504,
1.20938083
],
[
-0.20425474,
0.0287487,
0.04096923
],
[
-0.00443271,
-0.0007725,
0.00051113
],
[
0.06210926,
0.23706711,
-0.01884597
],
[
0.00142917,
0.00269252,
-0.00572931
],
[
-0.00362686,
0.00049531,
0.00243514
],
[
-0.00816281,
-0.0023882,
-0.00001067
],
[
0.00193009,
0.00221734,
-0.00528499
],
[
-1.49045808,
-0.89837167,
0.22136399
],
[
0.12724213,
-0.58475489,
-0.3029326
],
[
0.00044684,
-0.00131116,
-0.00400847
],
[
0.00175494,
0.00220804,
-0.00194845
],
[
-0.00282574,
-0.00010998,
0.00030234
],
[
0.0105209,
-0.26553818,
-0.21491433
],
[
-0.00238622,
0.00026461,
0.00111224
],
[
-0.00198608,
-0.0018216,
0.00018528
],
[
-0.00134382,
-0.00007195,
0.00513513
],
[
-0.00111115,
0.00430996,
0.00173672
],
[
0.00191908,
-0.00307601,
0.00292828
],
[
0.00146276,
-0.0010095,
0.00405784
],
[
0.00109534,
-0.00091797,
0.00350704
],
[
-0.0004419,
0.00102183,
0.00059907
]
] | null |
[] | null | null | null | -17,661.077416 | null | 0.292705 | 3.086761 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:20:17 |
4507747849482821570097784096681813864147760615141299586174631686393889705971930745521084474679318198035733150182667400692568081160094430925862709182674635
|
PO_4507747849482821570097784
|
{"dihedrals": [207.0, 120.0, 179.0], "hash": "3151267304712135586498649859512102156511532348252243216444155963067859347618689104956994498383002259764588048165549919934715733233178235028158133801860332", "id": "MD_3151267304712135586498649"}
|
MD_3151267304712135586498649
| null |
[
"test_dih_beta120_1929"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
3354719981196137660773698289993994160796260346139443818342719934944960702318540980068558427960681795606268774218538843602500541966070923833858375826193112
|
CO_3354719981196137660773698
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.44750182,
0.14552188,
1.13703495
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.50784223,
0.63474096,
1.9120474
],
[
1.30699237,
-0.92743931,
1.06559664
],
[
0.81019078,
2.41545327,
0.74385009
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.05320982,
3.32470675,
0.18362641
],
[
1.80774296,
2.88181511,
1.48516641
],
[
-0.96531612,
2.96039417,
-0.05518612
],
[
-0.03574549,
4.23640507,
0.61581815
],
[
2.64906893,
2.00166593,
2.04069946
],
[
3.46113323,
2.42786219,
2.62734225
],
[
3.19121399,
-0.04875633,
2.40530986
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32579555,
-1.17898255,
-0.48262331
],
[
-0.57914177,
-0.5681939,
-1.86551818
],
[
-2.63764671,
-0.50802159,
0.70735667
],
[
-2.22091005,
-2.45309426,
-0.63466093
],
[
-3.80083521,
-1.10253699,
1.19350309
],
[
-2.35087611,
0.48256439,
1.04359525
],
[
-4.17663784,
-2.3722179,
0.76813304
],
[
-4.41613519,
-0.56599517,
1.91166945
],
[
-3.37992595,
-3.05024411,
-0.15182865
],
[
-5.0845266,
-2.8317578,
1.15045987
],
[
-3.66142489,
-4.04368569,
-0.49241201
],
[
-1.60295479,
-2.98775734,
-1.35588963
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3045373180235477658236418764982097323282319699058006000875263959989332264178618651591178039632453208472960074386382653553400492284069777501569817361250049
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00057684,
0.00225406,
0.00238904
],
[
-0.93831889,
-0.34217245,
-0.4620584
],
[
-0.00134237,
-0.00102706,
0.00207804
],
[
-0.00192322,
0.00053867,
-0.00335946
],
[
-0.06919831,
0.25261093,
0.03102917
],
[
2.65058462,
1.53472088,
1.21220661
],
[
-0.20034469,
-0.0267294,
-0.17937529
],
[
-0.00295762,
0.00175158,
-0.00133496
],
[
0.05463393,
0.13496949,
-0.04209875
],
[
-0.00033064,
-0.00205909,
-0.00021997
],
[
-0.00217939,
0.00205102,
-0.00054669
],
[
-0.00660041,
0.00003754,
-0.00143802
],
[
-0.0023018,
-0.00205096,
0.00298946
],
[
-1.80129911,
-0.75105519,
-0.23927886
],
[
0.42718082,
-0.60377943,
-0.25038793
],
[
-0.00246779,
-0.00020377,
0.0005498
],
[
0.00531211,
-0.00092426,
-0.00185948
],
[
-0.00084571,
0.00033891,
0.00156664
],
[
-0.10125701,
-0.20123062,
-0.0767249
],
[
-0.00082626,
0.00011223,
0.00141786
],
[
0.00058354,
-0.00063675,
0.00112284
],
[
-0.0031699,
0.00052914,
0.0020133
],
[
0.00041659,
0.00177577,
0.00272717
],
[
-0.00033401,
-0.00125111,
-0.0007561
],
[
-0.00192865,
-0.00008671,
-0.00070758
],
[
-0.00126133,
0.00096263,
-0.0007598
],
[
-0.00040135,
0.00055395,
0.00081625
]
] | null |
[] | null | null | null | -17,661.089875 | null | 0.300794 | 3.293996 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:15:28 |
11589399021678709391779979138641115905717031779962788333794654576188666189614691422052911804464781706372425175577138255352930703648514679101341530841771454
|
PO_1158939902167870939177997
|
{"dihedrals": [167.0, 120.0, 173.0], "hash": "2309960524571824504303440921408001838471544617055216986103882478421922316347518839993703829457709728342038860039051495358927906072567685566938846967358590", "id": "MD_2309960524571824504303440"}
|
MD_2309960524571824504303440
| null |
[
"test_dih_beta120_1428"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
13186653095543753252382013821051239406122242273262908365503823838709470428051928082341532087368489704567409881437415979049685684853114166614960608740679499
|
CO_1318665309554375325238201
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.85202302,
0.44799717,
0.44091704
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.86680024,
0.90825723,
1.29068736
],
[
2.06581045,
-0.35184638,
-0.26097908
],
[
0.43177375,
2.13629591,
1.37451396
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.7669083,
2.80651389,
1.36979815
],
[
1.38977022,
2.56919184,
2.18579922
],
[
-1.5549824,
2.27501206,
1.02608606
],
[
-0.93206271,
3.37329914,
2.1884977
],
[
2.58051854,
1.95871391,
2.14050567
],
[
3.3359045,
2.34589543,
2.82231659
],
[
3.85236807,
0.45458173,
1.27295703
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30463197,
-1.17888776,
-0.41344326
],
[
-0.53971498,
-0.60205055,
-1.86453104
],
[
-2.29061168,
-0.89345156,
1.07228762
],
[
-2.55693019,
-2.07072452,
-1.01103855
],
[
-3.4504891,
-1.4936208,
1.55310561
],
[
-1.73709337,
-0.1970767,
1.69821918
],
[
-4.16564103,
-2.3845837,
0.75505051
],
[
-3.79846438,
-1.26587784,
2.55767196
],
[
-3.71740871,
-2.67307085,
-0.53050132
],
[
-5.07187678,
-2.84936448,
1.13492663
],
[
-4.27401712,
-3.36172609,
-1.16149192
],
[
-2.21023214,
-2.29021531,
-2.01951111
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5601444839522264520188126143667401638305988170909881078519194701303096016903100934647286916429553176320964340470451765128914369069506827932719224764439961
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00116327,
0.00265761,
0.00136282
],
[
-0.74313276,
0.00680533,
-1.13204809
],
[
0.0013288,
-0.00043842,
-0.00036162
],
[
-0.00403619,
-0.00055863,
-0.0001736
],
[
-0.10681966,
0.08536267,
0.17970704
],
[
2.31612805,
1.52499359,
1.40491286
],
[
-0.19748491,
-0.06593913,
-0.00480717
],
[
-0.004302,
-0.00006361,
0.0011607
],
[
-0.01805134,
0.11150779,
-0.01360924
],
[
0.00074534,
-0.00014057,
-0.00269588
],
[
-0.00430952,
0.00009149,
0.00229066
],
[
-0.0078644,
-0.00221203,
-0.00011093
],
[
0.00167388,
0.00082901,
-0.00256394
],
[
-1.45757205,
-1.09478631,
0.19388456
],
[
0.40976044,
-0.50714567,
-0.73988399
],
[
-0.00091573,
-0.00087939,
-0.00092782
],
[
0.00298486,
0.00105693,
-0.00081183
],
[
-0.00020574,
0.00045554,
0.00153155
],
[
-0.18019494,
-0.07064954,
0.10242149
],
[
-0.0004448,
0.00093737,
0.00224796
],
[
0.0009112,
0.00075218,
-0.00002143
],
[
-0.0034222,
0.00134915,
0.00277063
],
[
0.00113039,
0.0021544,
0.00279046
],
[
-0.00189707,
0.00123593,
-0.00054267
],
[
-0.00267445,
0.00170674,
0.0002978
],
[
-0.00157138,
0.00128909,
0.0014931
],
[
-0.00092709,
-0.0003715,
0.0016866
]
] | null |
[] | null | null | null | -17,661.148188 | null | 0.300359 | 3.108671 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:34:50 |
7941996654803708148205709693941247711520895518360439884792395628572889328643117536990215891266515631042315323025534088637367796523502000410523330774882503
|
PO_7941996654803708148205709
|
{"dihedrals": [203.0, 120.0, 143.0], "hash": "3470993555403466779424931632271519432174398723653824704680329183905350378476847006350912848896256835375374990875796154793243926986465214294489803413568704", "id": "MD_3470993555403466779424931"}
|
MD_3470993555403466779424931
| null |
[
"test_dih_beta120_1873"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
3774953822790852614179475549980326546034810879933497645204997906307407911338501191507785221269533954333981042000237744941601016113325680813402221869538124
|
CO_3774953822790852614179475
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.63656942,
0.1986267,
0.88565894
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.67730739,
0.69460755,
1.68340693
],
[
1.682449,
-0.84315615,
0.59210853
],
[
0.66374358,
2.37328842,
0.96199293
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.32902464,
3.24774881,
0.59350505
],
[
1.64180552,
2.84477322,
1.72571523
],
[
-1.20516351,
2.81730811,
0.33121805
],
[
-0.39276099,
4.07148561,
1.17290831
],
[
2.63480395,
2.0173861,
2.07003282
],
[
3.42061587,
2.44858968,
2.68793843
],
[
3.49315136,
0.04601973,
1.98551441
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31068443,
-1.18601209,
-0.46261002
],
[
-0.56229848,
-0.57554769,
-1.86543187
],
[
-2.84414998,
-1.65845546,
-1.05085983
],
[
-2.0095976,
-1.24456587,
1.16660591
],
[
-4.01363771,
-2.19424147,
-0.51283339
],
[
-2.71548619,
-1.60849015,
-2.13064631
],
[
-4.1796252,
-2.25475089,
0.86656391
],
[
-4.79501475,
-2.56203564,
-1.17312738
],
[
-3.17414199,
-1.77730112,
1.70706726
],
[
-5.09004292,
-2.67258634,
1.28872904
],
[
-3.29889235,
-1.82423956,
2.78614659
],
[
-1.22690566,
-0.86984501,
1.82429277
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10484197428056366190043358211033564663868504138063867215360253652256838881025537425971125733338281726825671412022902335759055841969139891065380296885564815
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00106059,
0.0020799,
0.00261626
],
[
-0.62546248,
-0.37591527,
-0.69991682
],
[
-0.00078903,
-0.00068059,
0.00241076
],
[
-0.00426296,
0.00143001,
-0.00107143
],
[
-0.19533332,
0.39031722,
0.1082687
],
[
2.43324023,
1.54013767,
1.53176989
],
[
-0.23579322,
-0.06321659,
-0.15862957
],
[
-0.00454481,
0.00176785,
0.00025122
],
[
0.01654687,
0.11607317,
-0.00475369
],
[
0.0006168,
-0.00107178,
-0.00199331
],
[
-0.00392901,
0.00116834,
0.0015764
],
[
-0.00845426,
-0.0009033,
0.00033235
],
[
-0.0005194,
-0.00268468,
0.00167379
],
[
-1.79376516,
-1.24837854,
-0.52277487
],
[
0.54819987,
-0.33413065,
-0.43587646
],
[
-0.00318356,
-0.00017251,
0.00060043
],
[
0.00431577,
-0.00001216,
-0.00210023
],
[
-0.00217941,
-0.00047789,
-0.00139261
],
[
-0.11477506,
-0.02690231,
0.18242091
],
[
-0.00145459,
0.00082205,
0.00112289
],
[
0.00027956,
0.00035266,
-0.00018333
],
[
-0.00419438,
-0.00032478,
-0.00264131
],
[
-0.00208994,
0.00071134,
-0.00348687
],
[
-0.00056669,
0.00063588,
0.00215557
],
[
-0.00260975,
0.0008569,
0.0015358
],
[
-0.00086285,
0.00067724,
-0.00089253
],
[
0.00051021,
-0.00215917,
-0.00102196
]
] | null |
[] | null | null | null | -17,661.077104 | null | 0.312481 | 3.261748 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:12:21 |
7550253317808705466971894500866166717320253096024202452752624307366098704618775350626135423085462038180072174194111483617542963513781975817754023159763509
|
PO_7550253317808705466971894
|
{"dihedrals": [179.0, 120.0, 299.0], "hash": "10592227155731809981051235491778945811713828578194900577439574002363544859189873532204077015171889494935652539222566412524647211266912328557624387006418890", "id": "MD_1059222715573180998105123"}
|
MD_1059222715573180998105123
| null |
[
"test_dih_beta120_1599"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
12186098868506454463128020844627288852023516103414221599172938367290074584438051930568220990180607791130420537030224297571148521989367907346134616949617780
|
CO_1218609886850645446312802
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.90365818,
0.6442058,
0.26163622
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.9079802,
1.06662344,
1.1424192
],
[
2.14406141,
0.02586168,
-0.59926975
],
[
0.33822113,
1.88237073,
1.60320217
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.94443345,
2.33147684,
1.80107577
],
[
1.28987441,
2.27935587,
2.44097272
],
[
-1.66806444,
1.76264539,
1.38336541
],
[
-1.1275808,
2.68508249,
2.7287231
],
[
2.54467716,
1.8739038,
2.20492553
],
[
3.29228638,
2.22173049,
2.91602182
],
[
3.94171755,
0.77266412,
0.99278266
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31418472,
-1.16850732,
-0.40965608
],
[
-0.5412943,
-0.60767004,
-1.86496107
],
[
-2.30799314,
-0.88801566,
1.06579008
],
[
-2.49010365,
-2.16485975,
-0.9557198
],
[
-3.43775278,
-1.52861301,
1.56678181
],
[
-1.78019427,
-0.17312653,
1.68964376
],
[
-4.09986876,
-2.48895519,
0.80605242
],
[
-3.79599925,
-1.2841521,
2.56375148
],
[
-3.61799057,
-2.81211978,
-0.45845945
],
[
-4.98093622,
-2.98778849,
1.20140049
],
[
-4.11871194,
-3.56773298,
-1.05881932
],
[
-2.11889466,
-2.41967846,
-1.94749522
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5215530922197534910631289576050005341913328547787908592912961242127616927991490694708459575299180288563412616640197219020826984718630935182217529528956015
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00104417,
0.0028355,
0.00113938
],
[
-1.07471492,
0.02573752,
-1.0127601
],
[
0.00154206,
0.00031283,
-0.00025593
],
[
-0.00408162,
0.000202,
-0.00262529
],
[
0.04999023,
0.01831571,
0.06978562
],
[
2.23273555,
1.58516254,
1.29675042
],
[
-0.11991454,
-0.01252554,
0.06555202
],
[
-0.00354358,
-0.00069765,
0.00040701
],
[
-0.01819842,
0.23403006,
-0.02286535
],
[
0.00090586,
0.00246249,
-0.00455085
],
[
-0.00464443,
-0.00094336,
0.00110835
],
[
-0.00801921,
-0.00265547,
0.00008313
],
[
0.00149959,
0.00075242,
-0.00290791
],
[
-1.37302926,
-0.9967251,
0.17594619
],
[
0.5392006,
-0.88952815,
-0.4509555
],
[
0.00111477,
-0.00075335,
-0.00181199
],
[
0.00331447,
0.00175479,
-0.00125852
],
[
0.00027533,
-0.00076911,
0.00235969
],
[
-0.20984405,
0.01852454,
-0.12376328
],
[
-0.00081099,
-0.00051017,
0.00267243
],
[
-0.00087737,
0.00120927,
-0.00141312
],
[
-0.00426618,
0.00384572,
0.00276748
],
[
0.00265658,
0.00111815,
0.00479172
],
[
-0.00397141,
0.00282049,
-0.00150891
],
[
-0.00290601,
0.00227064,
0.00062088
],
[
-0.00343577,
0.0033318,
0.00133393
],
[
-0.00202146,
0.00042144,
0.00135849
]
] | null |
[] | null | null | null | -17,661.14244 | null | 0.301055 | 3.029754 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:58:35 |
6136976669534554102330495443608960843214096472197952976028779377808972310472995541155171788215805546881527622976279281781129705574034927409616142759791116
|
PO_6136976669534554102330495
|
{"dihedrals": [219.0, 120.0, 149.0], "hash": "7573405111325607483096861041771196632111600768287983263175167128510780497101544015784442805822389278753214846823029189709872841216380805032210126621645225", "id": "MD_7573405111325607483096861"}
|
MD_7573405111325607483096861
| null |
[
"test_dih_beta120_2074"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
7221265751766397352449286111783970653429991459178946921758394079267362257672904421232494714382197631719881558832657327744553637918854512410679639439778047
|
CO_7221265751766397352449286
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91984024,
0.82863126,
0.15042029
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.92125217,
1.22389864,
1.0465065
],
[
2.16522726,
0.37148852,
-0.80520812
],
[
0.30583272,
1.65483508,
1.73732703
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.00671208,
1.90505304,
2.05461266
],
[
1.25712487,
2.02610132,
2.58954589
],
[
-1.68252569,
1.32632055,
1.57499025
],
[
-1.17632109,
2.07835121,
3.03424248
],
[
2.53179099,
1.81233838,
2.23731637
],
[
3.27817871,
2.13226155,
2.96283654
],
[
3.97102155,
1.07761559,
0.81443643
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32711504,
-1.15792799,
-0.42045622
],
[
-0.55195845,
-0.60413836,
-1.86513692
],
[
-2.06034378,
-1.3137964,
1.15685108
],
[
-2.80059976,
-1.63651412,
-1.11452577
],
[
-3.24503256,
-1.87706268,
1.61955639
],
[
-1.29881629,
-0.98725687,
1.86378085
],
[
-4.21160585,
-2.31969517,
0.71643379
],
[
-3.41208233,
-1.98383699,
2.6885163
],
[
-3.98875171,
-2.20039745,
-0.65148631
],
[
-5.13469292,
-2.76181188,
1.08232237
],
[
-4.73850438,
-2.54652598,
-1.3587637
],
[
-2.62390511,
-1.54103818,
-2.18404128
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2589360381160982414696027388185242507711711151228609553335438805729302400195632792109826004563189342219519328495578475093249763625067024931858613096368678
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.0014037,
-0.00020921,
-0.00234782
],
[
-1.22120557,
-0.01488399,
-0.89616793
],
[
0.00198069,
0.00006215,
0.00253334
],
[
-0.00513957,
0.00117918,
-0.00206437
],
[
0.04285652,
0.04981416,
0.0412314
],
[
2.07088707,
1.6974873,
1.27288503
],
[
-0.01173939,
-0.04083086,
0.08210065
],
[
-0.00447917,
0.00034428,
0.0045485
],
[
-0.0483377,
0.13116822,
0.01363162
],
[
-0.00172118,
0.00938053,
0.001308
],
[
-0.00517419,
-0.0028606,
0.00043148
],
[
-0.00731932,
-0.00432119,
0.00266048
],
[
0.00405257,
-0.00147126,
-0.00214047
],
[
-1.10754153,
-1.29954576,
0.14630975
],
[
0.50237425,
-0.53633851,
-0.87820574
],
[
-0.00319932,
0.00281104,
-0.00357577
],
[
0.00348001,
0.00206674,
0.0050867
],
[
-0.00107423,
0.00010723,
-0.00040515
],
[
-0.19913991,
-0.01088773,
0.18905393
],
[
-0.00130714,
0.00303416,
0.00233744
],
[
0.0000335,
0.00131297,
-0.00073101
],
[
-0.00218483,
0.0035524,
0.00252173
],
[
-0.00054609,
0.00603936,
0.00462832
],
[
-0.00009024,
0.00248882,
0.00310275
],
[
-0.0044124,
0.00228456,
0.0022337
],
[
-0.00056592,
0.00007139,
0.00348667
],
[
-0.0018906,
-0.00185536,
0.00554675
]
] | null |
[] | null | null | null | -17,661.175074 | null | 0.29709 | 2.964839 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:07:26 |
3564179705808034347770432579021231715024731423355556175716436356820982435058221813996448515841518822429552910987426359485394909518214369540496789929102011
|
PO_3564179705808034347770432
|
{"dihedrals": [231.0, 120.0, 119.0], "hash": "11553499326437197120019500544185851109170806286004751027930378835101409830372057085437253142879222700227446805177646936459025327142198858453490211600727911", "id": "MD_1155349932643719712001950"}
|
MD_1155349932643719712001950
| null |
[
"test_dih_beta120_2219"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
880988000603622064294853159876660016566598751483097024025172135232977158459179656258002560750913711382422531285962538563407183996390797369317956496191170
|
CO_8809880006036220642948531
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.28885288,
0.16791631,
1.32731793
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.38564124,
0.64302282,
2.0591882
],
[
0.99405491,
-0.87360842,
1.41872938
],
[
1.02299939,
2.38753006,
0.4619615
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.34706551,
3.26919151,
-0.34540429
],
[
2.05422733,
2.84225513,
1.16478283
],
[
-0.60101244,
3.00290342,
-0.57328986
],
[
0.49365267,
4.24070241,
-0.11474249
],
[
2.72457053,
1.97646422,
1.93532396
],
[
3.57195834,
2.38826997,
2.48108143
],
[
2.94944636,
-0.0203995,
2.70680583
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33438783,
-1.16323462,
-0.46556961
],
[
-0.56894511,
-0.57453323,
-1.86599934
],
[
-2.83023727,
-1.68624721,
-1.05116495
],
[
-2.0095976,
-1.24456587,
1.16660591
],
[
-3.98889201,
-2.24548619,
-0.51416755
],
[
-2.6976219,
-1.64123213,
-2.13070313
],
[
-4.15566219,
-2.30652339,
0.86518083
],
[
-4.75994351,
-2.6338176,
-1.17488008
],
[
-3.16368398,
-1.80222354,
1.70569999
],
[
-5.05679078,
-2.74437327,
1.28703099
],
[
-3.29118611,
-1.84639189,
2.7846236
],
[
-1.25035377,
-0.83622947,
1.82962416
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1236812930657800758761939122482664237172301245191217649575153528281522863463298728299102528355833672819104985603209716065575563980538425791442924513630056
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.0006979,
0.00275199,
0.00222554
],
[
-0.99185312,
-0.28144055,
-0.73607054
],
[
-0.00200593,
-0.00036746,
0.00450522
],
[
-0.00517711,
0.00045814,
-0.00400415
],
[
-0.05349816,
0.21909656,
0.06892259
],
[
2.32085972,
1.67759943,
1.46478362
],
[
-0.14728399,
-0.0082223,
-0.11635542
],
[
-0.0032802,
0.00225506,
-0.0018685
],
[
0.08008292,
0.09020614,
-0.04066799
],
[
0.00106424,
-0.00240175,
-0.00282036
],
[
-0.00391234,
0.00331697,
-0.00015626
],
[
-0.00861769,
0.00167173,
-0.00159569
],
[
-0.0044091,
-0.00080358,
0.00649148
],
[
-1.6241032,
-1.2010161,
-0.43612592
],
[
0.72041654,
-0.4990989,
-0.39253172
],
[
-0.00225579,
-0.00026019,
0.0019766
],
[
0.00582245,
-0.00108272,
-0.00174283
],
[
-0.0019831,
-0.00028855,
-0.00052825
],
[
-0.2678886,
-0.00882685,
0.19034017
],
[
-0.00208898,
0.00120007,
-0.00017926
],
[
0.00049093,
0.00078808,
0.00028657
],
[
-0.00526297,
0.0003428,
-0.0012197
],
[
-0.0021286,
0.00172027,
-0.00305545
],
[
-0.00052052,
0.0015443,
0.00147068
],
[
-0.00281521,
0.00248811,
0.00143115
],
[
-0.00062898,
0.00166331,
-0.00102079
],
[
0.0002789,
-0.00329401,
-0.0024908
]
] | null |
[] | null | null | null | -17,661.130174 | null | 0.313769 | 3.21657 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:12:44 |
12907334459514707172073024448349809423318255183201927555796021882574537817202146638330767222083650239610274521997012440816778048728422662596796625255622869
|
PO_1290733445951470717207302
|
{"dihedrals": [151.0, 120.0, 299.0], "hash": "12722510272765617322092381089616337926391871819089890536288828351252326718260889538302437010908187815435262245665159616841789777658919242878369796655190290", "id": "MD_1272251027276561732209238"}
|
MD_1272251027276561732209238
| null |
[
"test_dih_beta120_1249"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
9648289547712170714905889998936014450285536340780321754798308861863586048881470771105439407379268636588165407061794854318093515520831782772028756315137512
|
CO_9648289547712170714905889
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91712403,
0.9655679,
0.09216087
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91799705,
1.33976062,
0.99803463
],
[
2.15607423,
0.62934393,
-0.91397961
],
[
0.30315068,
1.49089742,
1.80553844
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.01271981,
1.59751462,
2.18391741
],
[
1.2547148,
1.84329279,
2.66668789
],
[
-1.65806756,
1.02110334,
1.66145276
],
[
-1.16123042,
1.65197243,
3.18059411
],
[
2.52748159,
1.76730459,
2.25602512
],
[
3.27411924,
2.06526247,
2.9907769
],
[
3.96729122,
1.29954367,
0.72451217
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3253244,
-1.15929948,
-0.42015927
],
[
-0.54735873,
-0.59762838,
-1.86603937
],
[
-3.0027421,
-1.2415142,
-0.97795692
],
[
-1.86980548,
-1.5969199,
1.11449031
],
[
-4.18856878,
-1.70966222,
-0.41554649
],
[
-2.98247117,
-0.91480975,
-2.01586602
],
[
-4.21490126,
-2.12073101,
0.91409556
],
[
-5.09360165,
-1.75180684,
-1.01624215
],
[
-3.05210087,
-2.06475151,
1.68064174
],
[
-5.13943411,
-2.48706559,
1.35292633
],
[
-3.06586161,
-2.39248163,
2.71727612
],
[
-0.95918018,
-1.55821373,
1.71147902
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3822798872646852667809376654132286415806302119633801528969255817517428256773930836704962862780253273340885374165865677544693107443942448793995336558484227
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00080767,
0.00114432,
0.00153965
],
[
-1.28152701,
-0.0714037,
-0.80817811
],
[
0.00080719,
-0.00053674,
0.00075094
],
[
-0.00261504,
-0.00021713,
-0.00110103
],
[
0.01130715,
0.04557709,
0.06162073
],
[
1.94637573,
1.73544156,
1.18190164
],
[
0.06078674,
-0.02478446,
0.07201404
],
[
-0.00245451,
-0.00143019,
0.00052981
],
[
-0.05700193,
0.10169336,
0.04572881
],
[
0.00049413,
-0.00009731,
-0.00250687
],
[
-0.00324922,
-0.00255049,
0.00012334
],
[
-0.00550343,
-0.00390912,
-0.00006669
],
[
0.00116727,
-0.00051511,
-0.00209749
],
[
-1.12433191,
-1.48265008,
-0.30769308
],
[
0.5691315,
-0.17675217,
-0.42526311
],
[
0.00051063,
0.00027784,
-0.00015401
],
[
0.00356404,
0.00157642,
-0.00105649
],
[
-0.00174339,
-0.00064958,
-0.00112417
],
[
-0.10581322,
-0.11018576,
0.19234747
],
[
-0.00139427,
-0.00130498,
-0.00009257
],
[
0.00013165,
-0.0015514,
-0.00042862
],
[
-0.00374646,
-0.0009442,
-0.00186184
],
[
-0.00109761,
-0.00163287,
-0.00357316
],
[
-0.00059715,
-0.00072047,
0.00083146
],
[
-0.00163888,
-0.00123973,
0.00076146
],
[
-0.00136551,
0.00007494,
-0.00117191
],
[
-0.00100417,
-0.00271005,
-0.00178021
]
] | null |
[] | null | null | null | -17,661.181669 | null | 0.281333 | 2.863045 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:41:52 |
9200485091272892162120256997074771606961692273375386210012630814947542067110049046853549186471871943425829195689794279547122864651096684523076021007053847
|
PO_9200485091272892162120256
|
{"dihedrals": [239.0, 120.0, 281.0], "hash": "10585164409129453104635568502964675957644639409011523654465384846316148739982789824255891092387566903428092317342534778811518857785325740003205632412599581", "id": "MD_1058516440912945310463556"}
|
MD_1058516440912945310463556
| null |
[
"test_dih_beta120_2343"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
2976926169544789443987619078381020843862636820162398137313562056659159075680112475510763854028555354168286929838027233795835609066843663748041963545431206
|
CO_2976926169544789443987619
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.8528635,
0.49186605,
1.74072862
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.00783425,
0.89611205,
2.42254185
],
[
0.15733746,
-0.22822452,
2.16460808
],
[
1.49397097,
1.99692203,
-0.03248399
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.2309965,
2.52941922,
-1.27076676
],
[
2.58408991,
2.38979448,
0.62109144
],
[
0.26337613,
2.48718962,
-1.5599388
],
[
1.71804708,
3.39159876,
-1.46648
],
[
2.82690898,
1.83390279,
1.81565078
],
[
3.73551771,
2.17168684,
2.31209171
],
[
2.25365592,
0.49307517,
3.39961017
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3312067,
-1.15678904,
-0.43210068
],
[
-0.554171,
-0.58509975,
-1.86579971
],
[
-1.85200862,
-2.02612315,
0.89261475
],
[
-3.04362758,
-0.8439759,
-0.82959393
],
[
-3.05742695,
-2.51258596,
1.39449038
],
[
-0.91256928,
-2.31739428,
1.36093269
],
[
-4.25807742,
-2.16010914,
0.78500082
],
[
-3.05824254,
-3.17365101,
2.25757588
],
[
-4.24989906,
-1.32435952,
-0.33016791
],
[
-5.198994,
-2.54130191,
1.17364228
],
[
-5.18488678,
-1.05341031,
-0.81454195
],
[
-3.03572884,
-0.19328903,
-1.70210999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4431107616136212095253902270853712601592380781884564967797375019717129527669740836317095988362788534470281191279125022041096029228471696264166515400044381
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.0009569,
0.00196768,
0.00063535
],
[
-1.09200743,
-0.1357039,
-1.06139766
],
[
-0.00046996,
0.00149405,
0.00192012
],
[
-0.0032053,
-0.00043797,
-0.00332689
],
[
-0.00492032,
0.05512302,
0.20705104
],
[
1.75749984,
1.92705715,
1.38667636
],
[
0.01310093,
0.03475097,
-0.11074422
],
[
-0.00237013,
0.00227257,
-0.00163763
],
[
0.10047505,
0.01239588,
0.00532306
],
[
0.00011627,
-0.0042102,
-0.00145456
],
[
-0.00353371,
0.00234316,
-0.0025729
],
[
-0.00719368,
0.00430404,
-0.00273821
],
[
-0.00273803,
0.00027298,
0.00273116
],
[
-1.12403187,
-1.56675873,
0.08266101
],
[
0.52941638,
-0.351318,
-0.5769136
],
[
0.00155691,
0.00019262,
-0.00260975
],
[
0.00110903,
0.00146701,
-0.00149634
],
[
0.00021463,
-0.00049436,
0.00201482
],
[
-0.16396648,
0.01828439,
0.05943242
],
[
-0.00095035,
0.00068422,
0.00254733
],
[
0.00067202,
0.00189832,
0.00002923
],
[
-0.00030385,
-0.00119927,
0.00511655
],
[
0.00259649,
0.00032463,
0.00432515
],
[
-0.00114589,
0.0003435,
0.00074443
],
[
-0.00144305,
0.00034998,
0.00214377
],
[
0.00068425,
-0.00156134,
0.00147262
],
[
-0.00011864,
-0.00384237,
0.00006734
]
] | null |
[] | null | null | null | -17,661.137725 | null | 0.294325 | 2.953849 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:04:57 |
5308495785271168491051548684522241729058166778745536261494708922427275845502603839278573865415842532185531512715197540250908354408839872072819575802568978
|
PO_5308495785271168491051548
|
{"dihedrals": [115.0, 120.0, 77.0], "hash": "1633605159449280354692549021685840752082723836046358600704266000519755686699628905740923563378632222847136821302658473592028893487624298373777549089201580", "id": "MD_1633605159449280354692549"}
|
MD_1633605159449280354692549
| null |
[
"test_dih_beta120_762"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
2416553150175821054217573419588081971942916780170951626450756171205402761300724745079668979456121070207256511359834170614166879050527543117698861096764077
|
CO_2416553150175821054217573
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.55453894,
1.19559859,
1.8679048
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.74399019,
1.5159686,
2.53520043
],
[
-0.38292957,
1.06800895,
2.40131489
],
[
1.82824654,
1.20689857,
-0.18160511
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.85536715,
1.04227661,
-1.54476949
],
[
2.95774241,
1.50873212,
0.45219204
],
[
0.96755251,
1.17017525,
-2.01073095
],
[
2.66135817,
1.4441947,
-2.00099134
],
[
2.90006694,
1.64891407,
1.78364686
],
[
3.8445245,
1.89007423,
2.26912315
],
[
1.76411258,
1.65001199,
3.61176699
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33039132,
-1.15926872,
-0.43115525
],
[
-0.55696821,
-0.60656761,
-1.86593929
],
[
-2.53817589,
-0.60931376,
0.84648363
],
[
-2.35439894,
-2.32837841,
-0.81353714
],
[
-3.71167685,
-1.19634551,
1.31493746
],
[
-2.18222285,
0.31534216,
1.28703605
],
[
-4.20680173,
-2.3548859,
0.72489805
],
[
-4.24671893,
-0.73728655,
2.14281146
],
[
-3.52391885,
-2.92058374,
-0.34874101
],
[
-5.12413048,
-2.80820493,
1.09190529
],
[
-3.90597433,
-3.81799619,
-0.82929968
],
[
-1.82938333,
-2.77206921,
-1.65916966
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4094920972661365104554378328886778397383333558771529088850372406635395706001812839937177654076066933273312159776387454225792970250929436141757622272994648
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00175044,
0.00086903,
0.00008621
],
[
-0.91755054,
-0.46430751,
-1.28471178
],
[
0.00048047,
0.00169179,
0.00037358
],
[
-0.00218814,
-0.00091622,
-0.00200999
],
[
0.13690806,
0.26231002,
0.32703262
],
[
1.68532273,
2.0738933,
1.27823349
],
[
0.03507144,
-0.130332,
-0.15867744
],
[
-0.00061635,
0.00118044,
-0.00304803
],
[
0.11361446,
0.13534864,
-0.00674179
],
[
-0.00181454,
-0.00199381,
0.00086348
],
[
-0.00164312,
0.00164653,
-0.00392821
],
[
-0.00397844,
0.00457732,
-0.00565815
],
[
-0.00122666,
0.00070665,
0.00135278
],
[
-1.22406885,
-1.16256119,
0.40243419
],
[
0.22004352,
-0.47568387,
-0.5399349
],
[
0.000008,
0.00034678,
0.00070578
],
[
0.00550766,
-0.00035576,
-0.0006692
],
[
-0.00076774,
0.00045168,
0.00150598
],
[
-0.03912204,
-0.24880462,
-0.01802536
],
[
-0.00086278,
-0.00097758,
0.00193567
],
[
0.00063517,
-0.00178393,
0.00101022
],
[
-0.00151952,
0.00073028,
0.00326542
],
[
0.00128118,
0.00162776,
0.0036973
],
[
-0.00080699,
-0.00109211,
-0.00032395
],
[
-0.00162315,
0.00045407,
0.00031469
],
[
-0.00169232,
0.00171407,
-0.00044328
],
[
-0.00114196,
0.00126024,
0.00136068
]
] | null |
[] | null | null | null | -17,661.121356 | null | 0.304836 | 2.962301 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:57:22 |
5264469320213784280382270275392851811752529843575497303255087913263397758230634020392588440784552356496169519048213280203337115727510497582116919179323432
|
PO_5264469320213784280382270
|
{"dihedrals": [75.0, 120.0, 161.0], "hash": "11145548401757177668294975434228612801296675397686392723825409770168030684865845305063761405771370592860188661234964143037331482659816604269330080213751745", "id": "MD_1114554840175717766829497"}
|
MD_1114554840175717766829497
| null |
[
"test_dih_beta120_276"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
543290418700268669257507259426389162820681867846203897131609822847888671170168641106667244523015461992345781655079649576938396979914523050543003302870498
|
CO_5432904187002686692575072
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.07332252,
0.26223473,
1.53904939
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.1963174,
0.70740256,
2.24885586
],
[
0.57799618,
-0.67234819,
1.79396741
],
[
1.24066915,
2.26585505,
0.21028024
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.75593843,
3.0377089,
-0.81701271
],
[
2.29841711,
2.69294471,
0.89268863
],
[
-0.21192277,
2.87370023,
-1.05792523
],
[
1.05138963,
4.00241651,
-0.78936808
],
[
2.76336897,
1.91458811,
1.87934907
],
[
3.64026272,
2.29407505,
2.40164544
],
[
2.60777442,
0.12560737,
3.06715956
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33369474,
-1.15718762,
-0.43999822
],
[
-0.55867685,
-0.58954692,
-1.86574804
],
[
-2.43420034,
-0.70492861,
0.95195715
],
[
-2.42234577,
-2.25105919,
-0.88964469
],
[
-3.59541906,
-1.30248451,
1.43672335
],
[
-1.99893035,
0.14452251,
1.47063884
],
[
-4.17067493,
-2.37622266,
0.7627853
],
[
-4.05574544,
-0.92245278,
2.34550184
],
[
-3.58120448,
-2.8509581,
-0.40636412
],
[
-5.07823332,
-2.83743526,
1.14398593
],
[
-4.02716086,
-3.68409954,
-0.9442475
],
[
-1.96716689,
-2.61892458,
-1.80839336
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3796986566469055359479106013862392935165736414553347067788821078916978519107528317200064627204665712492430536487300058480069996703106412550878707254028706
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00058233,
0.00215077,
0.00134393
],
[
-1.11027641,
-0.14041634,
-0.92901283
],
[
-0.00145372,
0.00107212,
0.00295365
],
[
-0.003237,
-0.00055968,
-0.00307799
],
[
-0.03062268,
0.06653791,
0.1637434
],
[
2.2196639,
1.71343973,
1.21707987
],
[
-0.04840313,
0.03285769,
-0.08335926
],
[
-0.00258697,
0.00159933,
-0.00122711
],
[
0.10835147,
0.04851292,
-0.04096584
],
[
0.00063584,
-0.00347709,
-0.00230712
],
[
-0.00389627,
0.00250261,
-0.00144362
],
[
-0.00760779,
0.00303647,
-0.00169596
],
[
-0.00359113,
0.00057296,
0.0041988
],
[
-1.43430792,
-0.97323546,
0.16855377
],
[
0.47953455,
-0.60690434,
-0.52403594
],
[
0.00057833,
-0.00030827,
-0.00056178
],
[
0.00325456,
-0.00004084,
-0.00138076
],
[
-0.00076521,
0.000595,
0.00180055
],
[
-0.15710507,
-0.15111306,
0.01872244
],
[
-0.00093161,
-0.0008332,
0.00152958
],
[
0.0011055,
-0.00116096,
0.00053254
],
[
-0.00232869,
0.00103337,
0.00375446
],
[
0.00098318,
0.00105482,
0.00349711
],
[
-0.00126016,
-0.00046423,
-0.0003775
],
[
-0.0025952,
0.00051166,
-0.00020423
],
[
-0.00226068,
0.00266553,
0.00051907
],
[
-0.00146002,
0.00037058,
0.00142076
]
] | null |
[] | null | null | null | -17,661.186556 | null | 0.291762 | 3.056807 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:16:11 |
11772023690127714928266546820128563881893044577931981111111454757730862601171124784235956516525201563182404156956201064531795065155975025500313146194064499
|
PO_1177202369012771492826654
|
{"dihedrals": [135.0, 120.0, 155.0], "hash": "6683127487204420609764129035935211394916738663212243172393964613526811626051950188876538975712715110112263540054274090604211121184448183709854595534820738", "id": "MD_6683127487204420609764129"}
|
MD_6683127487204420609764129
| null |
[
"test_dih_beta120_1025"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
1048721220392848436553689781126063184525362621564873111974776417116119284192220505831949010254483455946369350260871117810249244170697256722572460644851582
|
CO_1048721220392848436553689
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.85013661,
0.44337543,
0.44589433
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.86422568,
0.90209601,
1.2978066
],
[
2.06365468,
-0.36034327,
-0.25167793
],
[
0.43177375,
2.13629591,
1.37451396
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.7669083,
2.80651389,
1.36979815
],
[
1.38959815,
2.56839883,
2.18673842
],
[
-1.5549824,
2.27501206,
1.02608606
],
[
-0.93319061,
3.36527842,
2.1937978
],
[
2.57900046,
1.95509509,
2.14464746
],
[
3.33385203,
2.34117514,
2.82781932
],
[
3.84798364,
0.44424714,
1.28484147
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30119906,
-1.1820257,
-0.41498089
],
[
-0.53320754,
-0.58834597,
-1.86532309
],
[
-3.05510308,
-1.03209953,
-0.87972349
],
[
-1.80507569,
-1.8254226,
1.01979819
],
[
-4.22865199,
-1.51953247,
-0.31060596
],
[
-3.08285589,
-0.53134195,
-1.84572791
],
[
-4.19071077,
-2.16005025,
0.92580829
],
[
-5.17446497,
-1.4023434,
-0.83366508
],
[
-2.976941,
-2.31315044,
1.59176324
],
[
-5.10686397,
-2.54260371,
1.36858202
],
[
-2.94317259,
-2.81574742,
2.55526307
],
[
-0.85571449,
-1.94251125,
1.53991984
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8907201945146826366674765998139384589535418410299981366912667959232873360268014984066765174088035078514282325165668350103655838213413394519379770797906707
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00175312,
0.00409982,
-0.00003867
],
[
-0.80569738,
-0.06010372,
-1.08285664
],
[
0.0023581,
0.00091547,
-0.00203921
],
[
-0.00556513,
0.00163232,
-0.00320187
],
[
-0.15749068,
0.11195596,
0.18091841
],
[
2.14568697,
1.61544265,
1.51581829
],
[
-0.15723797,
-0.0343972,
-0.02661345
],
[
-0.0047628,
-0.00065692,
0.00167905
],
[
0.00676166,
0.0687024,
0.01572981
],
[
0.00101204,
0.00121079,
-0.00445187
],
[
-0.00458311,
-0.00003626,
0.00158972
],
[
-0.00853053,
-0.00314251,
-0.00018924
],
[
0.00327678,
0.00318164,
-0.00656645
],
[
-1.46512839,
-1.47956681,
-0.3040424
],
[
0.60275363,
-0.1714919,
-0.37990665
],
[
-0.00063593,
-0.00058813,
-0.00288235
],
[
0.00101175,
0.00197682,
-0.00174947
],
[
-0.00166037,
0.0000869,
-0.00086091
],
[
-0.14184659,
-0.0548384,
0.10704428
],
[
-0.00216521,
-0.00032349,
-0.00103522
],
[
0.00054939,
0.00032458,
-0.00040603
],
[
-0.00434621,
-0.00100222,
-0.00085277
],
[
-0.00143054,
0.00082515,
-0.00328969
],
[
-0.00046699,
-0.00094219,
0.00058407
],
[
-0.00160614,
-0.00150773,
0.00064069
],
[
-0.00076877,
-0.00082851,
-0.00124874
],
[
-0.0012407,
-0.00092849,
-0.00177269
]
] | null |
[] | null | null | null | -17,661.134954 | null | 0.297393 | 3.084045 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:35:56 |
12992112557357707958081844675390003456060964295838167973263801622126782433055659488389699726556621989841173724218365652732804118312333539267725110197757595
|
PO_1299211255735770795808184
|
{"dihedrals": [203.0, 120.0, 269.0], "hash": "8535140002619682171127353420294670753990066918268477751974426395160837730291907083586310064797431706743681786668873053089580053857337305508807750649660110", "id": "MD_8535140002619682171127353"}
|
MD_8535140002619682171127353
| null |
[
"test_dih_beta120_1894"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
3249256073553796842533956012235682912344436905211082171380375137038938717309541605682646924201118528643859638260813158541863312801677662532181070898653749
|
CO_3249256073553796842533956
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.1139898,
0.23400157,
1.49752619
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.22956543,
0.68630883,
2.21437225
],
[
0.65227454,
-0.72492082,
1.72040819
],
[
1.18672418,
2.30466667,
0.26924717
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.65465844,
3.11131921,
-0.70659644
],
[
2.23736245,
2.7377178,
0.95809827
],
[
-0.30988135,
2.92177529,
-0.94203026
],
[
0.91154022,
4.08429644,
-0.62914024
],
[
2.74686021,
1.93009011,
1.8980423
],
[
3.61616285,
2.31696653,
2.42748745
],
[
2.6710941,
0.08259239,
3.00052819
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3280963,
-1.16710199,
-0.44752882
],
[
-0.55797521,
-0.57628289,
-1.86645654
],
[
-2.93244159,
-0.38622129,
0.12622114
],
[
-1.9342431,
-2.56415091,
-0.08124901
],
[
-4.10400566,
-0.9762905,
0.59293515
],
[
-2.85850029,
0.69281192,
0.03616076
],
[
-4.19509862,
-2.35992467,
0.7234191
],
[
-4.95211488,
-0.34958778,
0.85788086
],
[
-3.10438069,
-3.15639542,
0.38587117
],
[
-5.11172906,
-2.81456137,
1.09056093
],
[
-3.16261239,
-4.2370781,
0.49087461
],
[
-1.08120423,
-3.18951658,
-0.34244164
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4137011707222887275012716842883913876251501849231959561711787348687719581816546824666251555762956726456465134219194735512167885356348276634326464059359716
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00033985,
0.00180882,
0.00121402
],
[
-1.17845899,
-0.13825891,
-0.82917399
],
[
-0.0011804,
0.00056465,
0.0023119
],
[
-0.00233705,
-0.0007006,
-0.00319957
],
[
-0.0282747,
0.03008711,
0.15503893
],
[
2.30911023,
1.76018063,
1.16568747
],
[
-0.07011532,
0.04421325,
-0.11253418
],
[
-0.00224773,
0.00136038,
-0.0009473
],
[
0.11759138,
0.06240494,
-0.04154748
],
[
0.00001001,
-0.00273666,
-0.00116124
],
[
-0.00343192,
0.00149393,
-0.00158028
],
[
-0.00678236,
0.0021139,
-0.00160665
],
[
-0.00307442,
-0.00029574,
0.00325945
],
[
-1.53292609,
-0.94601861,
0.0354824
],
[
0.54834241,
-0.6656864,
-0.42803922
],
[
0.00056954,
0.00041598,
-0.00228228
],
[
0.00146948,
0.00030594,
-0.00160123
],
[
-0.0012321,
0.00104931,
0.00131627
],
[
-0.13778506,
-0.15633646,
0.04676278
],
[
-0.00146932,
-0.00004689,
0.00187695
],
[
-0.00035116,
-0.00022546,
0.00133405
],
[
-0.0029194,
0.00131839,
0.00221212
],
[
-0.00039769,
0.00294586,
0.00239511
],
[
-0.00046581,
-0.00086793,
0.00119331
],
[
-0.00110678,
-0.00068758,
0.00221676
],
[
-0.00124596,
0.00095098,
0.00084078
],
[
-0.00163063,
0.00064717,
0.00053112
]
] | null |
[] | null | null | null | -17,661.157175 | null | 0.298164 | 3.128746 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:13:25 |
3934394423944609333207057416428382199516451744434128120946578018611344360032604176325146296453793792244312778821387970643392784188460668369694380438706793
|
PO_3934394423944609333207057
|
{"dihedrals": [139.0, 120.0, 203.0], "hash": "2866303775165795604218497314105380889818611841863704125775881252392008957614549852157602502023440188042139310229130465991855215495000831013176979290929791", "id": "MD_2866303775165795604218497"}
|
MD_2866303775165795604218497
| null |
[
"test_dih_beta120_1083"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
10710232122243002643467470642216926183627331107860019436257844423257965982130198512332583464576614290557192843962655977723408154571531400453793882094268685
|
CO_1071023212224300264346747
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.6059068,
0.96377206,
1.87498964
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.78497793,
1.31362391,
2.54637183
],
[
-0.29114782,
0.6431799,
2.39762822
],
[
1.76008653,
1.46401836,
-0.18899334
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.72861863,
1.52568282,
-1.56058377
],
[
2.87821712,
1.79825009,
0.44975508
],
[
0.8069883,
1.61681277,
-1.96553543
],
[
2.45600839,
2.09163758,
-1.97258413
],
[
2.87441894,
1.7106779,
1.78740009
],
[
3.80864732,
1.98607604,
2.27483665
],
[
1.84832439,
1.27663648,
3.62901816
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32975979,
-1.16097123,
-0.43409488
],
[
-0.55157241,
-0.5886524,
-1.86646223
],
[
-1.84292901,
-2.29739848,
0.61676229
],
[
-3.04886791,
-0.57792963,
-0.55463363
],
[
-3.04424857,
-2.80697488,
1.10916407
],
[
-0.90130055,
-2.7756653,
0.88114809
],
[
-4.24803922,
-2.199756,
0.76862287
],
[
-3.0376633,
-3.68003552,
1.7570143
],
[
-4.24815202,
-1.08082751,
-0.06427571
],
[
-5.18613933,
-2.5963905,
1.14872227
],
[
-5.18725158,
-0.60382133,
-0.33432443
],
[
-3.04728041,
0.29893798,
-1.19864994
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13197874828246092479055552155525134723205980115005506612788528728209603962378430285328240857251222032134450372765409445486398416475358334689833958596313594
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00252198,
-0.00071424,
0.00027399
],
[
-1.04610566,
-0.34637776,
-1.27110838
],
[
0.00041618,
-0.00120378,
0.00114873
],
[
-0.00207499,
-0.00368528,
-0.00263152
],
[
0.0505277,
0.16947836,
0.34216133
],
[
1.52661805,
2.14099533,
1.38675382
],
[
0.06083818,
-0.09578448,
-0.13870467
],
[
-0.00156185,
0.00167018,
-0.00357854
],
[
0.07514604,
0.07095144,
0.03203895
],
[
-0.00092277,
-0.00517911,
0.00012504
],
[
-0.00121123,
0.00099593,
-0.0035532
],
[
-0.00544666,
0.00383658,
-0.00612323
],
[
-0.0004576,
-0.00422213,
0.00174944
],
[
-1.0473706,
-1.6096091,
0.08316682
],
[
0.58221132,
-0.35883231,
-0.4652141
],
[
0.00167866,
0.00065605,
-0.00259179
],
[
0.00213659,
0.00133182,
-0.00162421
],
[
-0.00049174,
-0.00126453,
0.00262443
],
[
-0.19839003,
0.03717289,
0.02479315
],
[
-0.00073333,
0.00187009,
0.00246157
],
[
0.00069619,
0.00215194,
0.00086487
],
[
0.00034213,
-0.00274119,
0.00518746
],
[
0.00303111,
0.00001516,
0.00592802
],
[
-0.00114863,
0.00095778,
0.00069516
],
[
-0.00152085,
0.0011309,
0.00321706
],
[
0.0012016,
-0.00073102,
0.00120192
],
[
0.00007021,
-0.00286949,
0.00073791
]
] | null |
[] | null | null | null | -17,661.146276 | null | 0.309411 | 2.972795 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:23:13 |
4247641047763614311832704278643562942432767384235217723987911739879785221621314818117270557325521425414060947480143489108069407512163656430568932611158756
|
PO_4247641047763614311832704
|
{"dihedrals": [87.0, 120.0, 59.0], "hash": "4456073882959229211589147404919614575968366463179858510882782698430649262744231699806199005356710048574015893390024580622052886867062043939516051202763901", "id": "MD_4456073882959229211589147"}
|
MD_4456073882959229211589147
| null |
[
"test_dih_beta120_409"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
7176894937953662687958354078374849868420856047125895113860048886874206567407176132657039961071040739245202579933882747841689099736382450787228858299459240
|
CO_7176894937953662687958354
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.80852209,
0.54246925,
1.76903773
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.96546112,
0.94046506,
2.45120869
],
[
0.08112762,
-0.13626598,
2.20818747
],
[
1.53961735,
1.92999654,
-0.06896532
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.31649636,
2.40318392,
-1.33875419
],
[
2.63234923,
2.31538809,
0.58475112
],
[
0.35229208,
2.38329926,
-1.64142185
],
[
1.84244686,
3.23154088,
-1.57548155
],
[
2.82962857,
1.81516899,
1.81215926
],
[
3.74019208,
2.14603607,
2.30964273
],
[
2.18024514,
0.58013784,
3.45194849
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3306231,
-1.15893854,
-0.43282509
],
[
-0.54911718,
-0.58799018,
-1.86644744
],
[
-2.06785568,
-2.55660654,
-0.20672691
],
[
-2.82663302,
-0.31483105,
0.25144099
],
[
-3.27020734,
-3.06825223,
0.27165204
],
[
-1.29758938,
-3.23421545,
-0.57277781
],
[
-4.25598692,
-2.20337326,
0.74176142
],
[
-3.43732511,
-4.14256538,
0.28057131
],
[
-4.03064183,
-0.82978115,
0.72930113
],
[
-5.19587961,
-2.5999321,
1.11755148
],
[
-4.79819112,
-0.15133966,
1.09473845
],
[
-2.65125601,
0.75406,
0.24775995
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3346366900623605906664553641210835978460469226293172920948479392390783854562844097192988394924877945321862657684274818129070341439785362416000077581163845
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00096435,
0.00078713,
0.00002466
],
[
-1.04002606,
-0.17782933,
-1.11516945
],
[
0.00012531,
0.00025552,
0.00105237
],
[
-0.00139468,
-0.00095547,
-0.0023861
],
[
-0.03278539,
0.06527417,
0.25062693
],
[
2.05208963,
1.8617351,
1.12405502
],
[
0.03391902,
0.01889764,
-0.10048607
],
[
-0.00155811,
0.00155959,
-0.00148446
],
[
0.10202653,
0.01127768,
0.00083868
],
[
-0.0005124,
-0.00262096,
-0.00037103
],
[
-0.00299203,
0.00098076,
-0.00282814
],
[
-0.00553874,
0.00229164,
-0.00334866
],
[
-0.0016803,
-0.00131727,
0.00121413
],
[
-1.09794951,
-1.29644765,
0.13575076
],
[
0.34037288,
-0.19845803,
-0.43321158
],
[
0.00153496,
0.00004489,
-0.00240948
],
[
0.00088392,
0.00111804,
-0.00165608
],
[
0.00055754,
-0.00178813,
0.00054844
],
[
-0.34738825,
-0.26861876,
0.14175665
],
[
-0.00022154,
-0.00203543,
0.00148259
],
[
0.00122282,
0.00037558,
0.00098193
],
[
-0.00095656,
-0.00411342,
0.00087572
],
[
0.00290258,
-0.00330063,
0.00167075
],
[
-0.00089765,
-0.00050563,
0.00050253
],
[
-0.00118234,
-0.00144332,
0.00125799
],
[
-0.00008613,
-0.00210251,
-0.00056543
],
[
-0.00142984,
-0.00306117,
0.00127734
]
] | null |
[] | null | null | null | -17,661.153597 | null | 0.288948 | 2.990088 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:34:19 |
10816130722033831845563869347746692419982785302681245828836138398281179620659751912621213094458367773560606822010930135875758381309039627487833738730664883
|
PO_1081613072203383184556386
|
{"dihedrals": [111.0, 120.0, 17.0], "hash": "3209720526285138712937383107732046105889273505332092281231950925201567228487167065629703567955622733723894355218789626239717194495169453579945707416141274", "id": "MD_3209720526285138712937383"}
|
MD_3209720526285138712937383
| null |
[
"test_dih_beta120_702"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
9551460534697166811163824004780779081871579969858853975177288550057970536705184891892006022031640539673682227022261010877075817745311208229053687462724778
|
CO_9551460534697166811163824
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.51020156,
1.44781292,
1.81100072
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.70230056,
1.74540905,
2.48488677
],
[
-0.46561325,
1.53150957,
2.28108609
],
[
1.86395556,
0.94849236,
-0.12904987
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.92104558,
0.55693351,
-1.4441451
],
[
2.99374783,
1.22431221,
0.51442817
],
[
1.07354477,
0.70677323,
-1.9742238
],
[
2.78155846,
0.80193096,
-1.91268716
],
[
2.89680646,
1.60482576,
1.79685714
],
[
3.84229175,
1.81946783,
2.29242288
],
[
1.69530105,
2.074167,
3.51895627
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32867305,
-1.16152322,
-0.43728517
],
[
-0.56888404,
-0.60765173,
-1.86568754
],
[
-1.98894018,
-1.48023689,
1.13903133
],
[
-2.89903538,
-1.40161548,
-1.09209625
],
[
-3.19358546,
-1.9912907,
1.60961652
],
[
-1.15819683,
-1.31505563,
1.82342407
],
[
-4.25466301,
-2.20796064,
0.73034561
],
[
-3.30629034,
-2.22912572,
2.66452566
],
[
-4.10778804,
-1.91245567,
-0.62118652
],
[
-5.19416801,
-2.60966257,
1.10149992
],
[
-4.93311595,
-2.08020541,
-1.30898593
],
[
-2.7808608,
-1.16840258,
-2.14863751
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8325198897840553712530469532498926464722612185628933616169492956716989173971604212740280577735504115149973893723536041898345401251699739988693779692226737
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00172797,
-0.00173276,
0.00217896
],
[
-1.06937531,
-0.60515866,
-1.4355478
],
[
0.00135844,
-0.00096413,
0.00223648
],
[
-0.0019221,
-0.00646858,
-0.0017669
],
[
0.15837102,
0.3761928,
0.48051352
],
[
1.51926432,
2.21428317,
1.43551607
],
[
0.20448129,
-0.0749736,
-0.25575926
],
[
0.00304254,
0.0002526,
-0.00494308
],
[
0.22030214,
0.19025608,
-0.03869389
],
[
0.00514736,
-0.0069035,
-0.0014185
],
[
-0.00089602,
0.00058681,
-0.00456411
],
[
-0.00145654,
0.00423459,
-0.00752787
],
[
-0.00102387,
-0.00355809,
0.00502396
],
[
-1.32709412,
-1.77427037,
0.40893115
],
[
0.45513148,
-0.24721575,
-0.80347951
],
[
-0.00419405,
0.0030217,
-0.00244988
],
[
0.00391318,
0.00040196,
0.005151
],
[
-0.00081233,
0.00116617,
-0.00048433
],
[
-0.16421338,
-0.07676312,
0.19810394
],
[
0.00030431,
0.00250549,
0.00208226
],
[
0.00100699,
0.00236462,
-0.00131438
],
[
-0.00031163,
0.00122208,
0.00239374
],
[
0.00118238,
0.00446357,
0.00461512
],
[
0.00120264,
0.00057854,
0.00208722
],
[
-0.00220953,
0.00037166,
0.00205933
],
[
0.00094653,
-0.00137416,
0.00181028
],
[
-0.00041777,
-0.00251912,
0.00524649
]
] | null |
[] | null | null | null | -17,661.052753 | null | 0.361569 | 3.044983 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:18:47 |
10847729108704320364258651504391915044732375049761716273634291193253194446918114410820568468686822185608279648195918398844743701317735910314370657800637720
|
PO_1084772910870432036425865
|
{"dihedrals": [63.0, 120.0, 107.0], "hash": "3516767238390533446190599838831202037613530155225166951642638045700662695162955619606616132374660802350087153233637574244268880578140202275291762730028297", "id": "MD_3516767238390533446190599"}
|
MD_3516767238390533446190599
| null |
[
"test_dih_beta120_117"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
1632155472359990501676107049181651532134726718804719728546881661686868888824332140469103783111313051504182756687937332429206410862492306751334351995998804
|
CO_1632155472359990501676107
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91161212,
0.70300733,
0.22130532
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91497443,
1.11701955,
1.10692189
],
[
2.1550493,
0.13555683,
-0.67346145
],
[
0.32369481,
1.80948126,
1.65188084
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.9721947,
2.19493592,
1.89302007
],
[
1.27542622,
2.19799993,
2.49453781
],
[
-1.67970659,
1.62103252,
1.45512191
],
[
-1.15341423,
2.48776314,
2.84170742
],
[
2.53982693,
1.85431051,
2.2157589
],
[
3.28691856,
2.19331274,
2.93166179
],
[
3.95625602,
0.87080584,
0.92690661
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32153292,
-1.16250206,
-0.41579378
],
[
-0.5469837,
-0.60572016,
-1.86501186
],
[
-2.15761664,
-1.11828511,
1.14212141
],
[
-2.68487884,
-1.86284776,
-1.0871071
],
[
-3.32302064,
-1.71459951,
1.6125007
],
[
-1.48824983,
-0.61135007,
1.83489104
],
[
-4.17330993,
-2.38620607,
0.7345584
],
[
-3.56603022,
-1.66461696,
2.67101949
],
[
-3.85262449,
-2.46154929,
-0.61696259
],
[
-5.08202332,
-2.85195311,
1.10706288
],
[
-4.51120705,
-2.9843726,
-1.30625612
],
[
-2.4343564,
-1.9182536,
-2.14488047
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9587189144452625316854199156223163879867666423882265902928853902242853380102050122011519825190528946009534589523228457667042100552844946194303024749238328
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00116881,
-0.00013237,
-0.00229613
],
[
-1.12730041,
0.01751728,
-0.98078583
],
[
0.00160011,
0.00063343,
0.00180648
],
[
-0.0045984,
0.00130048,
-0.00209808
],
[
0.0336207,
0.03789931,
0.06007227
],
[
2.14991122,
1.63651817,
1.33512172
],
[
-0.07401204,
-0.04581002,
0.06707183
],
[
-0.00402436,
0.00095246,
0.00393542
],
[
-0.03717143,
0.14129389,
-0.0042646
],
[
-0.00082661,
0.00781528,
0.00075213
],
[
-0.0047787,
-0.00202531,
0.00027262
],
[
-0.00680062,
-0.00297016,
0.00231346
],
[
0.00353389,
-0.00060355,
-0.00248743
],
[
-1.22060512,
-1.18170423,
0.17529031
],
[
0.5086456,
-0.6278996,
-0.81339524
],
[
-0.00302901,
0.00234533,
-0.00353533
],
[
0.00317955,
0.00176468,
0.00451787
],
[
-0.00077952,
-0.00025406,
-0.00031851
],
[
-0.203886,
-0.00626827,
0.13941181
],
[
-0.00098848,
0.00222786,
0.00177067
],
[
-0.00056525,
0.00163893,
-0.0007013
],
[
-0.00245355,
0.00369046,
0.00185364
],
[
-0.00010826,
0.00445728,
0.00376132
],
[
-0.00107021,
0.00358872,
0.0022414
],
[
-0.00443339,
0.0026988,
0.00168193
],
[
-0.00184887,
0.00177219,
0.00319198
],
[
-0.00237965,
-0.00044699,
0.00481557
]
] | null |
[] | null | null | null | -17,661.177277 | null | 0.297491 | 3.013778 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:14:42 |
2158998546618035190102795810969928937869161710949420369562414349006835982036444178661594534404009720032178764565653751840570060502882535814408237288572599
|
PO_2158998546618035190102795
|
{"dihedrals": [223.0, 120.0, 131.0], "hash": "7935876421734132455668254968533100350228488072847233485069294209375788079633982291366419627204956696559847334766639025862436613675478287087553051579797123", "id": "MD_7935876421734132455668254"}
|
MD_7935876421734132455668254
| null |
[
"test_dih_beta120_2121"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
11953530874837065461249795848797927838421034277620098483709004370567376877030985979704182837897907380855222170644193587194715402932994885615866864644252555
|
CO_1195353087483706546124979
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.73491897,
0.26843072,
0.71303334
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.76322509,
0.75626599,
1.53161059
],
[
1.86905461,
-0.70574791,
0.25807251
],
[
0.57599367,
2.31593406,
1.10533161
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.49447864,
3.14143026,
0.86305475
],
[
1.54376974,
2.77874691,
1.8870309
],
[
-1.343204,
2.67206085,
0.57836086
],
[
-0.60377191,
3.88507751,
1.53663967
],
[
2.61774288,
2.00765935,
2.09230567
],
[
3.38832355,
2.42798615,
2.7364317
],
[
3.65150155,
0.15948303,
1.71175315
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.29567995,
-1.19584184,
-0.44029315
],
[
-0.54238001,
-0.57237109,
-1.8655983
],
[
-3.08893107,
-0.75713433,
-0.66613786
],
[
-1.75772383,
-2.1337057,
0.79814402
],
[
-4.24739774,
-1.28062335,
-0.10191585
],
[
-3.15212462,
-0.01461118,
-1.45932593
],
[
-4.16327045,
-2.23218461,
0.91405781
],
[
-5.22041723,
-0.95013663,
-0.45685839
],
[
-2.91789776,
-2.65918941,
1.36441566
],
[
-5.07043825,
-2.64087978,
1.35192236
],
[
-2.84890203,
-3.40103686,
2.15623067
],
[
-0.78288131,
-2.46394009,
1.15220081
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6591952902163300858189868465757748256117350791664206369439550507669824437595983938316778919895245147439398758372278935518728985203762561306836175982716815
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00231514,
0.0040087,
0.00017459
],
[
-0.59914715,
-0.27584876,
-0.90250593
],
[
0.00164962,
-0.00037154,
-0.00089887
],
[
-0.00379445,
0.00305632,
-0.00398566
],
[
-0.2171082,
0.28238873,
0.18648468
],
[
2.34136368,
1.61530064,
1.54538288
],
[
-0.24777341,
-0.02955277,
-0.12609951
],
[
-0.00535817,
0.00073293,
0.00098644
],
[
0.01164575,
0.09181881,
0.01805891
],
[
0.00131985,
-0.00042569,
-0.00359979
],
[
-0.00417592,
0.00121039,
0.0018014
],
[
-0.00925735,
-0.00235038,
0.00013798
],
[
0.00276471,
-0.000019,
-0.00429399
],
[
-1.76999984,
-1.31296356,
-0.4735601
],
[
0.74347283,
-0.35084767,
-0.28758711
],
[
-0.00203661,
0.00004461,
-0.00229955
],
[
0.00184847,
0.00107764,
-0.00265123
],
[
-0.00135106,
0.00117664,
-0.00064404
],
[
-0.23349479,
-0.03002491,
0.0587513
],
[
-0.00251255,
0.00074488,
-0.00061726
],
[
0.00060784,
0.00136612,
-0.00030941
],
[
-0.00445347,
-0.00014037,
-0.00038859
],
[
-0.00163743,
0.00283389,
-0.00196757
],
[
-0.00053379,
-0.00106783,
0.00066416
],
[
-0.00182466,
-0.00097156,
0.00079128
],
[
-0.00132026,
-0.00062795,
-0.00102388
],
[
-0.00120876,
-0.00054829,
-0.00080113
]
] | null |
[] | null | null | null | -17,661.064751 | null | 0.317335 | 3.237188 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:55:04 |
11857695310362235316723605058474125893054534273326720012374003010594540568902343699980207359074907633279958973305198929461711629047043374954572027251539006
|
PO_1185769531036223531672360
|
{"dihedrals": [187.0, 120.0, 251.0], "hash": "10076019478107857722507338587232045888270079405190007650680080635167872988982715639440140617360172860748791514412067839483638341591723129665224673070063566", "id": "MD_1007601947810785772250733"}
|
MD_1007601947810785772250733
| null |
[
"test_dih_beta120_1691"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
2755167842277490770254277953798631605197307638886061501408600166070246224285516850346133587144226859654332308902476774905098738644018099805912622806564789
|
CO_2755167842277490770254277
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.41846253,
0.14879449,
1.17822414
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.48914575,
0.63762373,
1.93975625
],
[
1.25119865,
-0.9225724,
1.14247677
],
[
0.86201679,
2.41750776,
0.67171587
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.04432251,
3.32780006,
0.04817996
],
[
1.86826163,
2.88419819,
1.40123369
],
[
-0.87816167,
2.98716803,
-0.18566984
],
[
0.09010214,
4.25908479,
0.43421541
],
[
2.67321418,
2.00361403,
2.00805077
],
[
3.49374004,
2.4297271,
2.58300777
],
[
3.14907081,
-0.04453788,
2.46577184
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33417384,
-1.16843086,
-0.48511967
],
[
-0.58344659,
-0.56546037,
-1.8646456
],
[
-1.92629266,
-1.6769931,
1.08585486
],
[
-2.97588359,
-1.16841802,
-1.0207988
],
[
-3.13802412,
-2.15790822,
1.57215557
],
[
-1.04499612,
-1.68555348,
1.72495056
],
[
-4.27156347,
-2.14554557,
0.76135923
],
[
-3.19866063,
-2.54710207,
2.58541877
],
[
-4.19046887,
-1.64843313,
-0.53609285
],
[
-5.21646517,
-2.52517053,
1.14185174
],
[
-5.07208762,
-1.63753041,
-1.17229412
],
[
-2.90962837,
-0.78081726,
-2.03565607
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9720013708697808085917951297138809804551729681452815259428237371866258964954092707483634009401701245302408848275310077343090574823244585225485230920795758
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00051314,
0.00286537,
0.00281447
],
[
-0.98483553,
-0.37384818,
-0.54677138
],
[
-0.0013128,
-0.00161422,
0.00356661
],
[
-0.00376624,
0.00140126,
-0.00384545
],
[
-0.07726183,
0.29274964,
0.03911905
],
[
2.37856802,
1.67199834,
1.48259836
],
[
-0.18274969,
-0.0241789,
-0.16651372
],
[
-0.00352267,
0.00219876,
-0.00191679
],
[
0.05480618,
0.10595281,
-0.02315127
],
[
0.00085445,
-0.00205892,
-0.00227283
],
[
-0.00286049,
0.00285062,
-0.00034554
],
[
-0.00817982,
-0.0000922,
-0.00224224
],
[
-0.0033172,
-0.00247606,
0.00456998
],
[
-1.54792048,
-1.35918015,
-0.32511162
],
[
0.5083355,
-0.2307665,
-0.56087492
],
[
-0.00274589,
-0.00040614,
0.00099717
],
[
0.00555122,
-0.00042896,
-0.0019599
],
[
0.00026916,
0.00014483,
0.00163297
],
[
-0.12833821,
-0.08971173,
0.08518161
],
[
-0.00002175,
0.00068128,
0.0031464
],
[
0.00185451,
0.00098577,
-0.00080925
],
[
-0.00230141,
0.00022192,
0.004039
],
[
0.00183308,
0.00158566,
0.00366966
],
[
-0.00118795,
0.00106771,
0.00040135
],
[
-0.00191888,
0.00201433,
0.0017389
],
[
-0.00023435,
0.00088592,
0.00154789
],
[
-0.00011008,
-0.00284226,
0.00079149
]
] | null |
[] | null | null | null | -17,661.089941 | null | 0.305766 | 3.263627 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:23:54 |
9030159427950178154773461595760440284997270977982606854568793250093872087254920467332806707029074320605483617472580507622376386134246318019472705103631264
|
PO_9030159427950178154773461
|
{"dihedrals": [163.0, 120.0, 95.0], "hash": "9009147290566636641083973828466526335213502125617287375272535562824524888315496978143812303699510902448317045290680804894181157637282746369217342580725483", "id": "MD_9009147290566636641083973"}
|
MD_9009147290566636641083973
| null |
[
"test_dih_beta120_1365"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
12607193570578278768257239208654666763502244547958236819665597631244561602426599258648599053174763120972605901435611557151235967902994635825497288899931435
|
CO_1260719357057827876825723
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.51071887,
1.59575752,
1.75529748
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.7055355,
1.87518507,
2.43153525
],
[
-0.46269588,
1.80710253,
2.18870737
],
[
1.86890171,
0.78109661,
-0.06997578
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.92937142,
0.24279503,
-1.33196939
],
[
3.00023179,
1.03858096,
0.57716761
],
[
1.11149593,
0.39852287,
-1.90513735
],
[
2.81687971,
0.38550595,
-1.79375021
],
[
2.90263007,
1.56788046,
1.8053682
],
[
3.84935605,
1.76493562,
2.30560724
],
[
1.69741483,
2.31583168,
3.4230869
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31034293,
-1.18007559,
-0.43158891
],
[
-0.57380728,
-0.61291677,
-1.86578772
],
[
-2.58887674,
-0.55839531,
0.78106696
],
[
-2.28700758,
-2.39597028,
-0.72823101
],
[
-3.75516379,
-1.15215403,
1.25974609
],
[
-2.26920679,
0.40221692,
1.16990932
],
[
-4.18907229,
-2.37086451,
0.74847412
],
[
-4.33099829,
-0.6527664,
2.03529805
],
[
-3.44895046,
-2.99429493,
-0.25318656
],
[
-5.10049413,
-2.82968603,
1.12331787
],
[
-3.77895181,
-3.94391302,
-0.66747475
],
[
-1.71549782,
-2.88765226,
-1.51547295
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13267697161063246274377329646612529122447889485076762125740424095236514747390121245601901949563526990311084186218465757567679815682702647406598145549541493
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00138995,
-0.00057212,
0.00080624
],
[
-0.99663216,
-0.72503884,
-1.42114844
],
[
-0.00004325,
-0.00088429,
0.00035518
],
[
-0.00249901,
-0.00282436,
-0.00063081
],
[
0.17729344,
0.48691128,
0.52128122
],
[
1.80516341,
2.09986658,
1.18590847
],
[
0.46001668,
-0.00151039,
-0.40605468
],
[
-0.00016803,
-0.00037577,
-0.0027532
],
[
0.36687224,
0.21922221,
-0.08213796
],
[
-0.00134569,
-0.0016012,
0.00110509
],
[
-0.00171909,
-0.00093427,
-0.00262542
],
[
-0.00255219,
0.0007153,
-0.00556956
],
[
-0.00154915,
-0.00273702,
0.00302508
],
[
-1.92528532,
-1.41168378,
0.66055816
],
[
0.17136779,
-0.43432936,
-0.41605856
],
[
-0.00106442,
0.00141773,
0.00080843
],
[
0.00454611,
-0.00132362,
-0.00094418
],
[
-0.00004737,
0.00038147,
0.0017549
],
[
-0.05206814,
-0.22592598,
-0.04936319
],
[
-0.00015042,
-0.00125339,
0.00212497
],
[
0.00170341,
-0.00159317,
0.00084975
],
[
-0.00105253,
0.0011234,
0.00307585
],
[
0.00198301,
0.00110885,
0.00443299
],
[
-0.00052122,
-0.00101803,
-0.00001103
],
[
-0.00142474,
0.00017814,
0.00050898
],
[
-0.00105905,
0.00142335,
-0.00020936
],
[
-0.00115427,
0.00125728,
0.00091108
]
] | null |
[] | null | null | null | -17,660.931761 | null | 0.372985 | 3.01238 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:55:13 |
9187270166116955988933380659989656272752426180026386926927884793355324741745396901116009566347201619238883190228768192946063458794243345861291752303425846
|
PO_9187270166116955988933380
|
{"dihedrals": [55.0, 120.0, 167.0], "hash": "10334660364909703901057574695965274862069725918471043031711557955031108609162047479743302272462325040348430569973956591522691702545010898228000556808141681", "id": "MD_1033466036490970390105757"}
|
MD_1033466036490970390105757
| null |
[
"test_dih_beta120_27"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
7834055957666659671292119828384033716921526042661917208588315229177620564703487528526050717572427466952832448709970699283938339444005883275117857539953122
|
CO_7834055957666659671292119
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.9389065,
0.3796465,
1.66327256
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.08136593,
0.800968,
2.35585991
],
[
0.32119272,
-0.4417538,
2.0193365
],
[
1.39694374,
2.11848945,
0.05320513
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.04913432,
2.7589278,
-1.11080534
],
[
2.47413391,
2.52522846,
0.71866802
],
[
0.07803249,
2.66964911,
-1.37666911
],
[
1.45966133,
3.67425612,
-1.22244648
],
[
2.80148521,
1.86451624,
1.8375978
],
[
3.69691181,
2.22025284,
2.34517954
],
[
2.39238484,
0.31413518,
3.27441462
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32967325,
-1.16228405,
-0.43780406
],
[
-0.55210271,
-0.58112734,
-1.86627874
],
[
-1.9055518,
-2.48863551,
0.25971955
],
[
-2.99109162,
-0.39632168,
-0.22283296
],
[
-3.11000767,
-3.00943773,
0.73068344
],
[
-1.00907409,
-3.10708892,
0.2640909
],
[
-4.25642104,
-2.22178754,
0.72424864
],
[
-3.15053275,
-4.02973789,
1.10395014
],
[
-4.19355465,
-0.91328944,
0.24668228
],
[
-5.19724347,
-2.6238784,
1.09159376
],
[
-5.08728306,
-0.29384863,
0.24044226
],
[
-2.93871361,
0.62737546,
-0.58234672
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6398794778140729857489144172436965107926387418845039328029098835594696952183373282663204432641930007940636411823548379623419520174635388975088226992812274
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00108251,
0.0014087,
0.00050218
],
[
-1.12347339,
-0.14093731,
-1.02113283
],
[
-0.00060264,
0.0002649,
0.00139135
],
[
-0.00234485,
-0.00116128,
-0.00313786
],
[
-0.03733556,
0.02744527,
0.22229508
],
[
2.01573382,
1.86482336,
1.23223575
],
[
-0.00865797,
0.05640659,
-0.10213256
],
[
-0.00232534,
0.00183785,
-0.0015669
],
[
0.11792954,
0.02231728,
-0.01542129
],
[
0.00014596,
-0.00307733,
-0.00119111
],
[
-0.00295594,
0.00167183,
-0.00212337
],
[
-0.00648766,
0.00274051,
-0.0028369
],
[
-0.00198191,
-0.00089566,
0.00198119
],
[
-1.20918644,
-1.39706178,
0.10090108
],
[
0.47949181,
-0.40715904,
-0.51397503
],
[
0.00137879,
0.00010198,
-0.00275139
],
[
0.00054505,
0.00102709,
-0.00166194
],
[
-0.00024711,
-0.00166198,
0.00183117
],
[
-0.22171434,
-0.01834925,
0.09099007
],
[
-0.00017318,
0.00017693,
0.00226864
],
[
0.00092657,
0.00114389,
0.0016014
],
[
-0.0001999,
-0.00438516,
0.00299982
],
[
0.003058,
-0.00197178,
0.00462101
],
[
-0.00085131,
0.0004156,
0.00060782
],
[
-0.00125762,
-0.00058179,
0.00201462
],
[
0.00052874,
-0.00216628,
0.00023933
],
[
-0.00102562,
-0.00237314,
0.00145067
]
] | null |
[] | null | null | null | -17,661.15587 | null | 0.294942 | 3.009843 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:51:53 |
9262742940114487452521199013784301362290121775658193323737942497546719520986600175526601039250337473973608302430199661449929320155650405331198429679120530
|
PO_9262742940114487452521199
|
{"dihedrals": [123.0, 120.0, 41.0], "hash": "12667918476659191112400705207550947959960907247653757894378980277752563533624590787032520785340027536255880838397712006333764899051218147634477974101774367", "id": "MD_1266791847665919111240070"}
|
MD_1266791847665919111240070
| null |
[
"test_dih_beta120_856"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
11026189697742514820983532670708831581532934396366924613541362207853026525499447420244762703824476349735130423947180039984051453759632499685746095597467184
|
CO_1102618969774251482098353
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.52571524,
1.29832514,
1.84964327
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.71303383,
1.62278754,
2.51959775
],
[
-0.4366243,
1.25124225,
2.35169515
],
[
1.84386239,
1.12034478,
-0.16903184
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.88424391,
0.87965606,
-1.5205093
],
[
2.97029761,
1.42252449,
0.46942336
],
[
1.00922706,
1.01657713,
-2.00763466
],
[
2.70895987,
1.23346089,
-1.98322562
],
[
2.88879982,
1.65709043,
1.78722371
],
[
3.83089309,
1.89948668,
2.2766134
],
[
1.71682385,
1.84147524,
3.58241197
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33380165,
-1.1562772,
-0.43745057
],
[
-0.5630382,
-0.60067951,
-1.86604677
],
[
-1.92189205,
-1.67276772,
1.08707089
],
[
-2.97588359,
-1.16841802,
-1.0207988
],
[
-3.13553072,
-2.14249562,
1.57987246
],
[
-1.0321835,
-1.68964368,
1.71487546
],
[
-4.2721471,
-2.12414807,
0.77289967
],
[
-3.19571029,
-2.52993984,
2.59394477
],
[
-4.19234196,
-1.6365926,
-0.52853914
],
[
-5.21883131,
-2.49339629,
1.15920282
],
[
-5.07702831,
-1.62269539,
-1.16056397
],
[
-2.90984863,
-0.78554118,
-2.03752518
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5146827044083401914683976029826814003661280852439929098788472358689124591456900212973077010571577358008419822008303811362065129701271927190276771663329657
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00118697,
-0.00285668,
0.00229796
],
[
-1.07123813,
-0.4872621,
-1.38744911
],
[
0.00223686,
-0.00352847,
0.00261234
],
[
-0.00132228,
-0.00668588,
-0.00254385
],
[
0.11713576,
0.31356663,
0.42264706
],
[
1.45815527,
2.18382772,
1.45596162
],
[
0.10260483,
-0.13335743,
-0.18336044
],
[
0.00295297,
0.00021794,
-0.00489702
],
[
0.13017798,
0.1477378,
-0.00123833
],
[
0.00560063,
-0.00663989,
-0.00228305
],
[
-0.00067565,
-0.00127773,
-0.00401356
],
[
-0.00149264,
0.00167801,
-0.00640372
],
[
0.000015,
-0.00792094,
0.0056461
],
[
-1.0940528,
-1.77016932,
0.21698983
],
[
0.4972048,
-0.14509052,
-0.67520695
],
[
-0.00363176,
0.00336796,
-0.00238026
],
[
0.00458212,
0.00056203,
0.00513364
],
[
-0.00082791,
0.00032699,
-0.00050778
],
[
-0.1500235,
-0.0817392,
0.14373626
],
[
0.00067377,
0.00043359,
0.0018682
],
[
0.00070635,
0.00170887,
-0.00109854
],
[
-0.00014289,
-0.00037441,
0.00189911
],
[
0.00201956,
0.00137271,
0.00416319
],
[
0.00140846,
-0.0004492,
0.00172719
],
[
-0.00201174,
-0.00127717,
0.00128547
],
[
0.00136603,
-0.00280077,
0.00067978
],
[
-0.00023413,
-0.00337055,
0.00473482
]
] | null |
[] | null | null | null | -17,661.113462 | null | 0.335674 | 3.002523 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:06:24 |
455679540513105203634043453938697854327706949789090458879086808706306010028282136896242305739627060294579699311667553864845407098501951534431023983038446
|
PO_4556795405131052036340434
|
{"dihedrals": [71.0, 120.0, 95.0], "hash": "9381476609676400644900425475807601246859065090581900575350873886294322302413443917379616492694664643850299084039348315944496774822720969253145485166156757", "id": "MD_9381476609676400644900425"}
|
MD_9381476609676400644900425
| null |
[
"test_dih_beta120_215"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
10605976361057170083436973441601538009544078870498852569607218878209345382620125146024719616884748455933908448883553810682518732727144097970791331271960287
|
CO_1060597636105717008343697
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.07091405,
0.26429122,
1.54127243
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.19403829,
0.70940731,
2.25067517
],
[
0.56912595,
-0.66504727,
1.80053204
],
[
1.24066915,
2.26585505,
0.21028024
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.75593843,
3.0377089,
-0.81701271
],
[
2.29850601,
2.69309345,
0.89221172
],
[
-0.21192277,
2.87370023,
-1.05792523
],
[
1.04931678,
4.003001,
-0.78663973
],
[
2.76254463,
1.91551632,
1.87993913
],
[
3.63907268,
2.29530003,
2.4026892
],
[
2.60312044,
0.1298778,
3.07181902
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33079526,
-1.16446944,
-0.44769238
],
[
-0.55848569,
-0.575266,
-1.86611494
],
[
-1.87907677,
-2.44199067,
0.37413638
],
[
-3.01712648,
-0.44618519,
-0.33782517
],
[
-3.08294862,
-2.9646918,
0.84537355
],
[
-0.96291927,
-3.02407546,
0.465475
],
[
-4.25468634,
-2.22564714,
0.72437981
],
[
-3.10328294,
-3.94910989,
1.30626877
],
[
-4.21874071,
-0.96351084,
0.13204812
],
[
-5.19524834,
-2.62982719,
1.09000153
],
[
-5.13297392,
-0.38295328,
0.03449299
],
[
-2.98739517,
0.54118645,
-0.79134816
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8485725806973837571308774184838711947244998148097527341682339329294918235382540438124853396807317329570659450413085383520497291664698920968516886535801758
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.000925,
0.00209609,
0.0010729
],
[
-1.18599101,
-0.13680196,
-0.88136852
],
[
-0.00118364,
0.00009399,
0.0025505
],
[
-0.00292677,
-0.00107233,
-0.00382081
],
[
-0.02896293,
0.02434564,
0.17517371
],
[
2.15771161,
1.80706619,
1.25135276
],
[
-0.05513055,
0.05690847,
-0.11341962
],
[
-0.00264337,
0.00193101,
-0.00177713
],
[
0.11803527,
0.04928186,
-0.02853881
],
[
0.00092636,
-0.00316359,
-0.00240322
],
[
-0.00300569,
0.00248499,
-0.0018932
],
[
-0.0074063,
0.00249523,
-0.00255138
],
[
-0.00279558,
-0.00028761,
0.00343167
],
[
-1.31266117,
-1.36933515,
0.01360928
],
[
0.52910268,
-0.44350087,
-0.50457763
],
[
0.00085344,
0.00044083,
-0.00216179
],
[
0.00133778,
0.00073063,
-0.00162502
],
[
-0.00059694,
-0.00132653,
0.00252767
],
[
-0.2065871,
0.01309755,
0.07334601
],
[
-0.00010444,
0.00093168,
0.0031882
],
[
0.00074267,
0.0014854,
0.00215206
],
[
-0.00049254,
-0.00369993,
0.00451177
],
[
0.00279635,
-0.00095592,
0.00595612
],
[
-0.00079256,
0.00089216,
0.00076431
],
[
-0.00138939,
0.00035206,
0.00303888
],
[
0.00079306,
-0.00168474,
0.00078251
],
[
-0.00055424,
-0.00280516,
0.0006788
]
] | null |
[] | null | null | null | -17,661.151832 | null | 0.298341 | 3.080112 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:42:53 |
10847338632420962404184979800211320387711896598353812510738646877466438755481850038649957217995539768157197789104565439090832247284461207297403630680675814
|
PO_1084733863242096240418497
|
{"dihedrals": [135.0, 120.0, 47.0], "hash": "8038518762412357925277646208150095428655909751908849555185155945300717026991497265436465738800864573954651261162566427122005189761710940336312206555804087", "id": "MD_8038518762412357925277646"}
|
MD_8038518762412357925277646
| null |
[
"test_dih_beta120_1007"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
10137025568681808246462363503836859876156646516173606966908422580850538083783572436882638436140949614940838511240467154373816792777872401007979380659767472
|
CO_1013702556868180824646236
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.90406884,
0.64905205,
0.25643977
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91004483,
1.07424605,
1.1342302
],
[
2.14360659,
0.0318022,
-0.60556828
],
[
0.33822113,
1.88237073,
1.60320217
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.94443345,
2.33147684,
1.80107577
],
[
1.29178491,
2.28100357,
2.43897635
],
[
-1.66806444,
1.76264539,
1.38336541
],
[
-1.12743654,
2.67299532,
2.73307268
],
[
2.54675334,
1.8790415,
2.19875917
],
[
3.29538334,
2.22793506,
2.90840356
],
[
3.94451335,
0.78480172,
0.98054784
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31827906,
-1.16779268,
-0.42103218
],
[
-0.54528244,
-0.59188031,
-1.8653263
],
[
-1.84931447,
-1.9888572,
0.92011867
],
[
-3.04362758,
-0.8439759,
-0.82959393
],
[
-3.05573923,
-2.45660828,
1.43692693
],
[
-0.90992612,
-2.25563353,
1.40131385
],
[
-4.25685255,
-2.11573246,
0.82089001
],
[
-3.05740237,
-3.0906971,
2.31996643
],
[
-4.25040763,
-1.30656284,
-0.31385928
],
[
-5.19792313,
-2.48287344,
1.22255269
],
[
-5.18642489,
-1.0411186,
-0.79921278
],
[
-3.03485519,
-0.21187925,
-1.71562944
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12085328738493875263283696853227110860335747673470805823140691320301720944184125082280742759896564942814964440267103156203760065646732183080198222453401830
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00064472,
0.00153514,
0.0013066
],
[
-1.1042579,
0.00269421,
-0.98830717
],
[
0.0011602,
-0.00027702,
0.00009137
],
[
-0.00353598,
-0.00123529,
-0.0006989
],
[
-0.0558968,
0.03444213,
0.08924804
],
[
2.03448925,
1.67177478,
1.39230792
],
[
-0.06100107,
-0.02626744,
0.03526478
],
[
-0.00309395,
-0.00098975,
0.00103443
],
[
0.00084895,
0.05983633,
0.01472912
],
[
0.00045524,
-0.00035948,
-0.00217384
],
[
-0.0040697,
-0.00138113,
0.0012269
],
[
-0.00669521,
-0.00297387,
0.00027549
],
[
0.00127973,
0.00055378,
-0.00218832
],
[
-1.13447638,
-1.59642172,
-0.06420051
],
[
0.52625083,
-0.10657765,
-0.52088109
],
[
0.00071953,
0.00009864,
-0.00239125
],
[
0.00106841,
0.00185694,
-0.00078952
],
[
0.00019516,
-0.00022564,
0.00190975
],
[
-0.19222452,
-0.03141946,
0.03015146
],
[
-0.00058546,
0.00022255,
0.00239816
],
[
0.0003125,
0.00132322,
0.00064032
],
[
-0.00079195,
-0.00158018,
0.00373172
],
[
0.00189462,
0.0004979,
0.00378158
],
[
-0.0009585,
-0.00015981,
0.00033974
],
[
-0.00145106,
-0.00020941,
0.00139366
],
[
0.00016906,
-0.0014528,
0.0015764
],
[
-0.0004497,
-0.00330498,
0.00022314
]
] | null |
[] | null | null | null | -17,661.171036 | null | 0.28399 | 2.978674 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:20:45 |
8682542800406098857027576274225006720214567256304931480626050878837095143524363276655401976004575595149376254217346722390167964021842619227585871737196354
|
PO_8682542800406098857027576
|
{"dihedrals": [219.0, 120.0, 77.0], "hash": "11235503534687748099163190281400386615736369832405924697781049693404271459377926332004534605304338410526164780523639629169304847842585549388677934288375860", "id": "MD_1123550353468774809916319"}
|
MD_1123550353468774809916319
| null |
[
"test_dih_beta120_2062"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
5330590257962618368663665368926883205292730162206891344309632756409691339033473454073705713201837459374876402461299343520630396375860371736997747906677957
|
CO_5330590257962618368663665
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.77595282,
0.31358222,
0.6276968
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.80197404,
0.79780247,
1.45048876
],
[
1.93909465,
-0.61734823,
0.09705647
],
[
0.53573978,
2.27886031,
1.17532206
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.57044116,
3.07246426,
0.99474094
],
[
1.50128747,
2.73674066,
1.9622563
],
[
-1.40462474,
2.58546993,
0.69697049
],
[
-0.69850172,
3.77351048,
1.70969749
],
[
2.61259778,
2.00319262,
2.09442161
],
[
3.38001934,
2.41776847,
2.74587971
],
[
3.72357954,
0.23720163,
1.56822854
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.29441168,
-1.19428753,
-0.42698814
],
[
-0.54295846,
-0.58884198,
-1.86516722
],
[
-2.70004268,
-0.47211207,
0.62062709
],
[
-2.15683053,
-2.49912449,
-0.53385207
],
[
-3.85835266,
-1.07109504,
1.11259822
],
[
-2.46263231,
0.54899968,
0.89722983
],
[
-4.171029,
-2.38452916,
0.78011008
],
[
-4.51914276,
-0.5033024,
1.76305398
],
[
-3.31120715,
-3.10205895,
-0.04786142
],
[
-5.07596591,
-2.8474415,
1.16514959
],
[
-3.53819025,
-4.13166204,
-0.31331122
],
[
-1.48933835,
-3.068273,
-1.18095269
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7593150566098842753229315264858781598918110526955849255523908772003974124676098220053197134062183331045297491013290361898326108419342637756571292356606404
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00204016,
0.00343103,
0.00071888
],
[
-0.5667692,
-0.14048147,
-1.00213896
],
[
0.00016974,
-0.00101605,
-3.4e-7
],
[
-0.00353641,
0.00130594,
-0.00299609
],
[
-0.15923954,
0.16034099,
0.18911198
],
[
2.57217708,
1.44235572,
1.26688998
],
[
-0.29021411,
-0.02169397,
-0.06065857
],
[
-0.00506123,
0.0001868,
0.00097533
],
[
0.01439395,
0.15603603,
-0.03318377
],
[
0.00151536,
0.00065546,
-0.00459097
],
[
-0.00441253,
-0.00017785,
0.00307304
],
[
-0.00932765,
-0.00309435,
0.00155507
],
[
0.00100106,
-0.00112086,
-0.0019563
],
[
-1.70807652,
-0.88282855,
0.07545345
],
[
0.21869739,
-0.50320117,
-0.30631867
],
[
-0.00093951,
-0.00059347,
-0.0028534
],
[
0.0018042,
0.00141817,
-0.00233345
],
[
-0.0015443,
0.00069588,
0.00119833
],
[
-0.05618006,
-0.21485229,
-0.13280657
],
[
-0.00160954,
0.00053715,
0.00107437
],
[
0.0005968,
-0.00034245,
0.00008544
],
[
-0.00301671,
0.00099254,
0.00354381
],
[
-0.00083662,
0.0037961,
0.00186514
],
[
0.00034182,
-0.00207965,
0.00073411
],
[
-0.00067645,
-0.0007811,
0.00196355
],
[
-0.00078799,
0.00023785,
0.00135604
],
[
-0.0005092,
0.00027357,
0.00023858
]
] | null |
[] | null | null | null | -17,661.069611 | null | 0.296204 | 3.209594 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:21:51 |
8414005675998129379881888019446290423994143677000402247429038975487843598446493182366271633876574993337986779967972609319188361859520692899016396534326504
|
PO_8414005675998129379881888
|
{"dihedrals": [191.0, 120.0, 179.0], "hash": "4132310243217183700642671125569873438950671840596327123629501193232874652493602047533703952702249214153952827597151890860881953381751398737385073764678236", "id": "MD_4132310243217183700642671"}
|
MD_4132310243217183700642671
| null |
[
"test_dih_beta120_1729"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
5481767953912745620243146284332302065817991683883257629341102387288082909842828565170436390111298435311446082310451892262341324527114753813342636854196250
|
CO_5481767953912745620243146
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.89752829,
0.42624934,
1.6992227
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.04677655,
0.83813866,
2.38627152
],
[
0.24330304,
-0.35250016,
2.0846401
],
[
1.44633574,
2.0598552,
0.00830573
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.14173085,
2.64819339,
-1.19466022
],
[
2.53020729,
2.45858731,
0.66817721
],
[
0.17180756,
2.58279483,
-1.47154434
],
[
1.59123409,
3.53848291,
-1.35011189
],
[
2.81511635,
1.84478281,
1.82479311
],
[
3.71706642,
2.19115853,
2.32733426
],
[
2.32724463,
0.38755499,
3.33274707
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32416839,
-1.16473572,
-0.42923079
],
[
-0.54378222,
-0.58223536,
-1.86671239
],
[
-3.03016237,
-0.45554874,
-0.19485825
],
[
-1.81910574,
-2.48475831,
0.2749131
],
[
-4.18877543,
-1.03768143,
0.30793189
],
[
-3.04110919,
0.56819242,
-0.55923133
],
[
-4.16760884,
-2.34459413,
0.79441353
],
[
-5.11543851,
-0.46909859,
0.32248689
],
[
-2.98005917,
-3.0688451,
0.77950738
],
[
-5.0761682,
-2.79340858,
1.1879304
],
[
-2.95505678,
-4.08552871,
1.16434107
],
[
-0.8884663,
-3.04999572,
0.26517242
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
307042409383706923090352370347176081143573623547127609423071939469094891289969589397490409806795097975634245767016238291303478729943720666068998763890568
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00062778,
0.00133531,
0.00046178
],
[
-1.10730222,
-0.15633605,
-1.06540697
],
[
-0.0003044,
0.00085707,
0.00154439
],
[
-0.00216642,
-0.00066637,
-0.00267157
],
[
-0.02935411,
0.03625917,
0.23150315
],
[
1.93373762,
1.93072526,
1.25512319
],
[
0.00336541,
0.05223504,
-0.10248813
],
[
-0.00216241,
0.00178558,
-0.00103993
],
[
0.11237568,
0.01529731,
-0.00700649
],
[
-0.0004343,
-0.00302312,
-0.00063359
],
[
-0.00366855,
0.00149672,
-0.00223188
],
[
-0.00655252,
0.00320026,
-0.00250371
],
[
-0.00229571,
-0.00059121,
0.00196661
],
[
-1.38578682,
-1.14381731,
0.01159806
],
[
0.73528497,
-0.67407943,
-0.3818681
],
[
0.00104542,
0.00037031,
-0.00276968
],
[
0.000938,
0.00078621,
-0.0015536
],
[
-0.00104325,
0.00148463,
0.00089805
],
[
-0.23501102,
-0.07379999,
0.05770766
],
[
-0.00201588,
0.00064443,
0.00155103
],
[
0.00008904,
0.00037371,
0.00117874
],
[
-0.00329856,
0.00118251,
0.00138816
],
[
-0.00063252,
0.00339365,
0.00142898
],
[
-0.0007171,
-0.00041767,
0.00126923
],
[
-0.00126055,
-0.00027346,
0.00233033
],
[
-0.00131547,
0.00099595,
0.00035032
],
[
-0.00214212,
0.00058148,
-0.00012604
]
] | null |
[] | null | null | null | -17,661.152205 | null | 0.303304 | 3.007054 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:04:33 |
10086749862775770300969227694147091104319965747164453072682313207401421957470468433508798644318616615441208585503259341730577652073638827996242452286249481
|
PO_1008674986277577030096922
|
{"dihedrals": [119.0, 120.0, 221.0], "hash": "5117724057034933424182781677897050555165118624727636648011560538753185070551871564519875708832933172571013441656092349657924483935094298329330758819264586", "id": "MD_5117724057034933424182781"}
|
MD_5117724057034933424182781
| null |
[
"test_dih_beta120_836"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
7780504302265716113690369839430929194334302225081734827022410380594177573192464774778445585493660044812424629622638524258385488322836873918024740425406538
|
CO_7780504302265716113690369
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.6405382,
0.20101562,
0.87952892
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.68122676,
0.69711773,
1.6774055
],
[
1.69055465,
-0.83900894,
0.58038773
],
[
0.66374358,
2.37328842,
0.96199293
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.32902464,
3.24774881,
0.59350505
],
[
1.64152121,
2.84498646,
1.72577264
],
[
-1.20516351,
2.81730811,
0.33121805
],
[
-0.39383062,
4.06983406,
1.17519354
],
[
2.63588847,
2.01840155,
2.06836696
],
[
3.42071987,
2.44934196,
2.68771069
],
[
3.49943507,
0.0498006,
1.97595691
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30738979,
-1.18934538,
-0.46196082
],
[
-0.56069794,
-0.56912079,
-1.86547869
],
[
-3.02319712,
-1.1676109,
-0.94816117
],
[
-1.83431377,
-1.71266197,
1.07287894
],
[
-4.19593154,
-1.67750631,
-0.39573856
],
[
-3.02734996,
-0.75822769,
-1.95670057
],
[
-4.18737018,
-2.20512186,
0.89266431
],
[
-5.11666087,
-1.66710868,
-0.9736681
],
[
-3.00419366,
-2.22131403,
1.62858784
],
[
-5.101374,
-2.60740656,
1.32216876
],
[
-2.99293232,
-2.63644541,
2.63337532
],
[
-0.909432,
-1.72487419,
1.64758819
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10336714287382339348492445465345695759100589129997216386068789306726975910674505490883941674042915280591068354928512416543892771149421129755204998611493992
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00089761,
0.00223551,
0.00241988
],
[
-0.64393268,
-0.39133379,
-0.70645325
],
[
-0.00021,
-0.00057511,
0.00215947
],
[
-0.00443592,
0.00157053,
-0.00072547
],
[
-0.19667689,
0.3754174,
0.12012161
],
[
2.3901154,
1.59558784,
1.56739394
],
[
-0.24328314,
-0.04964913,
-0.16184505
],
[
-0.00413872,
0.00172335,
0.00011027
],
[
0.01835546,
0.10998747,
0.00137383
],
[
0.00066675,
-0.00114423,
-0.00194863
],
[
-0.00395729,
0.00142965,
0.00093436
],
[
-0.00785894,
-0.00063542,
-0.00050952
],
[
-0.00022503,
-0.00227386,
0.00117375
],
[
-1.81456126,
-1.32176131,
-0.59659906
],
[
0.66340606,
-0.27266824,
-0.3659859
],
[
-0.00304371,
0.00027842,
0.00023956
],
[
0.0039482,
0.00009595,
-0.00209024
],
[
-0.00176598,
0.00074404,
-0.00093451
],
[
-0.14094744,
-0.05562252,
0.14145786
],
[
-0.00213706,
0.00129419,
0.00053031
],
[
0.0002553,
0.00044633,
-0.00032883
],
[
-0.00431938,
0.00138077,
-0.00052473
],
[
-0.00204884,
0.00273609,
-0.00226002
],
[
-0.00047448,
0.00015589,
0.00179863
],
[
-0.00225597,
0.00163095,
0.00215894
],
[
-0.00116382,
0.00133518,
8.6e-7
],
[
-0.00020822,
-0.00238597,
-0.00166806
]
] | null |
[] | null | null | null | -17,661.064104 | null | 0.316804 | 3.27342 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:10:12 |
1527012193541684122534940709181731426075223370179192570512994197651995492870452358247671673781624366604608483080585810846775703976767615292563312250726926
|
PO_1527012193541684122534940
|
{"dihedrals": [179.0, 120.0, 275.0], "hash": "5348130371864165997604982426507653306691007544569130159281474384340458655681387986714977846634684609661702428567436016050475185758121012470383782361522537", "id": "MD_5348130371864165997604982"}
|
MD_5348130371864165997604982
| null |
[
"test_dih_beta120_1595"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
2567901565918899108925631531968499383996988686879864235081687416156804714311365474939244517392554689124573475227874802752820905481345338998314279004754636
|
CO_2567901565918899108925631
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.63198058,
0.88771436,
1.86850624
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.80763093,
1.24604044,
2.54115381
],
[
-0.24261214,
0.502038,
2.38568967
],
[
1.73063141,
1.54748568,
-0.18130556
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.67368261,
1.68271587,
-1.54678081
],
[
2.84497655,
1.89101787,
0.45919195
],
[
0.74248935,
1.75855484,
-1.93255347
],
[
2.37217894,
2.29744184,
-1.93819594
],
[
2.8672515,
1.72907347,
1.78956922
],
[
3.79799942,
2.01451167,
2.27778922
],
[
1.89096141,
1.15060578,
3.61883321
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32552336,
-1.16359169,
-0.42821452
],
[
-0.54622586,
-0.59216828,
-1.86683265
],
[
-2.92960506,
-0.38496116,
0.13274271
],
[
-1.9342431,
-2.56415091,
-0.08124901
],
[
-4.09980344,
-0.97436493,
0.60472427
],
[
-2.85275216,
0.69402844,
0.04271641
],
[
-4.19156528,
-2.35797876,
0.73416078
],
[
-4.94613079,
-0.34710058,
0.87436988
],
[
-3.10290403,
-3.15518072,
0.39071222
],
[
-5.10667847,
-2.81231824,
1.10560519
],
[
-3.16149017,
-4.23583827,
0.49624797
],
[
-1.08194522,
-3.18938331,
-0.34426143
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3391812906956391038995103267131109618694057814389246270517098316355871550080114025722723823856798395217182023448706481413620973698530147432141652508764595
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00174039,
-0.0004809,
-0.00006783
],
[
-1.02096526,
-0.30713772,
-1.24886431
],
[
0.00057475,
-0.00086842,
0.00058589
],
[
-0.00125828,
-0.00281733,
-0.0018026
],
[
0.0282858,
0.15238485,
0.31770932
],
[
1.72418432,
2.06768794,
1.23502078
],
[
0.05849569,
-0.08321281,
-0.12387353
],
[
-0.00136524,
0.00149009,
-0.0020077
],
[
0.07476448,
0.05489709,
0.0276817
],
[
-0.00129517,
-0.00274892,
0.00047926
],
[
-0.00233366,
0.00049578,
-0.0031086
],
[
-0.0047586,
0.0030153,
-0.00434466
],
[
-0.00084604,
-0.0035543,
0.00108182
],
[
-1.22407125,
-1.11784804,
0.19274091
],
[
0.52512835,
-0.61762082,
-0.43578874
],
[
0.0013076,
0.000452,
-0.00256126
],
[
0.00200505,
0.00085697,
-0.00147538
],
[
-0.00115054,
0.001184,
0.00081431
],
[
-0.14955632,
-0.15122037,
0.03733199
],
[
-0.00156482,
-0.00001558,
0.00125456
],
[
-0.00025898,
-0.00022283,
0.00073678
],
[
-0.00289366,
0.00144539,
0.00229725
],
[
-0.00035267,
0.00311038,
0.00124683
],
[
-0.00019643,
-0.00086206,
0.00164731
],
[
-0.00112074,
-0.0005104,
0.00208249
],
[
-0.00084384,
0.00105173,
0.00069837
],
[
-0.00165494,
0.00104898,
0.00048503
]
] | null |
[] | null | null | null | -17,661.165092 | null | 0.298983 | 2.961996 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:20:51 |
7692313890201151433630611388874314069551653064620856681645095368553069628877306449725671038280042835389006604100364233655230206026535574225854106575946145
|
PO_7692313890201151433630611
|
{"dihedrals": [91.0, 120.0, 203.0], "hash": "11939241231057533459688223555654529819902725934263024717277831520773073455822994823492774113106402314276115645551614427247163185010369213786630016186206580", "id": "MD_1193924123105753345968822"}
|
MD_1193924123105753345968822
| null |
[
"test_dih_beta120_483"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
11778087246732863619094655922493661455087146926394457068432856682928760208658654321888616587525855602847095510264155759007151138359591169211595833129449621
|
CO_1177808724673286361909465
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.90364091,
0.64609556,
0.25945216
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.90798548,
1.06861185,
1.14002395
],
[
2.1436521,
0.02877157,
-0.60229031
],
[
0.33822113,
1.88237073,
1.60320217
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.94443345,
2.33147684,
1.80107577
],
[
1.2896899,
2.27904975,
2.44088076
],
[
-1.66806444,
1.76264539,
1.38336541
],
[
-1.12688773,
2.67356436,
2.73332411
],
[
2.54441625,
1.87432445,
2.20376288
],
[
3.29199618,
2.22131316,
2.91519643
],
[
3.94193096,
0.77562691,
0.9897205
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31131064,
-1.17326916,
-0.41152761
],
[
-0.5432975,
-0.60552066,
-1.86523732
],
[
-2.63051736,
-0.58451994,
0.76396385
],
[
-2.22091005,
-2.45309426,
-0.63466093
],
[
-3.77132704,
-1.21036127,
1.26240883
],
[
-2.35241865,
0.36516841,
1.18536559
],
[
-4.14845838,
-2.46563437,
0.80375018
],
[
-4.36210402,
-0.70694071,
2.02362387
],
[
-3.3554294,
-3.09308019,
-0.15159312
],
[
-5.03982293,
-2.95193073,
1.19126618
],
[
-3.61526364,
-4.08187504,
-0.52093978
],
[
-1.61444469,
-2.96317942,
-1.38416706
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4418120670045349547314065267627726472343466213520332785773550379462612996509830006353844984172311340733940696811590388678019894124065016219957984446072971
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00076329,
0.00184572,
0.00040996
],
[
-1.093582,
0.02741498,
-0.97842964
],
[
0.00108755,
-0.00037241,
-0.00166681
],
[
-0.00296351,
-0.00194661,
-0.00339388
],
[
0.04908083,
-0.0363191,
0.0527243
],
[
2.2922448,
1.52156135,
1.17027349
],
[
-0.10069422,
0.08629911,
0.10425977
],
[
-0.00347567,
-0.00080522,
0.00076067
],
[
0.14546946,
0.47114424,
0.00675258
],
[
0.00091593,
0.00097559,
-0.00296943
],
[
-0.00284677,
0.00032996,
0.00308254
],
[
-0.00580389,
-0.00236431,
0.00084036
],
[
0.00031337,
0.00182536,
-0.00282129
],
[
-1.43821486,
-0.86062736,
0.23268021
],
[
0.09482275,
-0.90866893,
-0.09146224
],
[
0.00085742,
0.00028748,
-0.00164915
],
[
0.00353248,
0.00152229,
-0.00085883
],
[
-0.00313086,
-0.00219983,
-0.00090423
],
[
0.07401105,
-0.30259217,
-0.49237709
],
[
-0.00373399,
0.00273675,
0.00150439
],
[
-0.00470952,
-0.00176423,
-0.00229704
],
[
-0.00234283,
-0.00169422,
0.00088332
],
[
-0.00263484,
0.00447776,
-0.00003559
],
[
0.00111632,
-0.00116709,
0.00099784
],
[
0.00118402,
0.00079163,
0.00105357
],
[
-0.00037974,
-0.00167791,
0.00193423
],
[
-0.00088658,
0.00098714,
0.00070801
]
] | null |
[] | null | null | null | -17,660.994504 | null | 0.31329 | 2.989829 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:40:42 |
292259478137308888200427101864053883545999209604965945620921469865718621461341107044017644433899770214064394128450897146587199414590955429153195561794753
|
PO_2922594781373088882004271
|
{"dihedrals": [219.0, 120.0, 173.0], "hash": "3892963929350408779747843877954845527517502228885593192101869988422454253538407678994582476169769245955867235197018011929814470008665346696040371302522489", "id": "MD_3892963929350408779747843"}
|
MD_3892963929350408779747843
| null |
[
"test_dih_beta120_2078"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
2884329627946202914281124180598097347646030639600186332868893998445519009564351156228069583569527458646650366005486639898805568315164913468378650403374290
|
CO_2884329627946202914281124
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.51721914,
1.37171608,
1.83296271
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.70790059,
1.67796543,
2.50545774
],
[
-0.45324424,
1.3921101,
2.32104703
],
[
1.85578476,
1.03406926,
-0.15148493
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.90617233,
0.71761188,
-1.48691328
],
[
2.98485019,
1.31923074,
0.48972806
],
[
1.04461528,
0.86185853,
-1.99544581
],
[
2.75027854,
1.01542082,
-1.95432704
],
[
2.89490871,
1.6232813,
1.79274697
],
[
3.83972718,
1.84687736,
2.28572013
],
[
1.70572198,
1.94817631,
3.55635467
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33222119,
-1.1576392,
-0.43693735
],
[
-0.5652918,
-0.60585723,
-1.86579062
],
[
-1.98837733,
-1.48290717,
1.13853627
],
[
-2.89903538,
-1.40161548,
-1.09209625
],
[
-3.19285348,
-1.99444144,
1.60898122
],
[
-1.15683098,
-1.32057047,
1.82264782
],
[
-4.25442923,
-2.20940117,
0.729913
],
[
-3.30489083,
-2.23439906,
2.66347755
],
[
-4.10784148,
-1.91244227,
-0.62131218
],
[
-5.19388734,
-2.61133655,
1.10090715
],
[
-4.93331131,
-2.07940844,
-1.30912318
],
[
-2.7808623,
-1.1678606,
-2.1485009
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4309546235693386001989981295903070036064418809818559117712870068538535986262755880695976246958332668013064008099017138449747953439093160713929045030545878
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00158578,
-0.00164186,
0.00211725
],
[
-1.0629018,
-0.53789286,
-1.41695554
],
[
0.00155513,
-0.00063516,
0.0022138
],
[
-0.00187228,
-0.00610591,
-0.00233267
],
[
0.14542615,
0.32331173,
0.45051343
],
[
1.50130269,
2.20747258,
1.4490386
],
[
0.13130304,
-0.10448965,
-0.20861104
],
[
0.00294952,
0.00080039,
-0.00523512
],
[
0.16780549,
0.17012981,
-0.01991562
],
[
0.00544359,
-0.00739559,
-0.00192606
],
[
-0.00091082,
0.00114958,
-0.00480716
],
[
-0.00191764,
0.00520912,
-0.00764783
],
[
-0.00085412,
-0.0031725,
0.00480647
],
[
-1.197055,
-1.71229895,
0.34831166
],
[
0.47386756,
-0.27892854,
-0.80664634
],
[
-0.00394304,
0.00308466,
-0.00306599
],
[
0.00388788,
0.00088887,
0.00522179
],
[
-0.00099881,
0.00110753,
-0.00048556
],
[
-0.16248701,
-0.06818163,
0.19585956
],
[
0.00016056,
0.00261459,
0.00221829
],
[
0.00093059,
0.00235691,
-0.00134295
],
[
-0.00049357,
0.00127446,
0.00240128
],
[
0.00096433,
0.00477373,
0.00476591
],
[
0.00123515,
0.00051977,
0.00222435
],
[
-0.00238501,
0.00036308,
0.00203209
],
[
0.00105962,
-0.00169401,
0.00179496
],
[
-0.00048642,
-0.00262015,
0.00545244
]
] | null |
[] | null | null | null | -17,661.087304 | null | 0.348892 | 3.037525 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:17:53 |
3798653215150346615917200945618764480942520708888134722317729836808606825679880584073953916904572320425278171937514323775845108914394797020592104078951872
|
PO_3798653215150346615917200
|
{"dihedrals": [67.0, 120.0, 107.0], "hash": "10468817998390357753369513386158129223753441738984999987467674991504432292614355658853270041178427233705700600062653280226818970259700505746532764534680781", "id": "MD_1046881799839035775336951"}
|
MD_1046881799839035775336951
| null |
[
"test_dih_beta120_167"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
1455654183210179505134916236067703468967639197487594910461830194761656469764487824190987655417228119054398451753188083671990256734734965593431199103124546
|
CO_1455654183210179505134916
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91559647,
0.75917583,
0.18485505
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91799657,
1.15722959,
1.07899773
],
[
2.15944087,
0.24419547,
-0.74119485
],
[
0.31288111,
1.73351268,
1.69666185
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99298801,
2.05256344,
1.97766984
],
[
1.26470213,
2.10938715,
2.54533133
],
[
-1.68453484,
1.47535433,
1.51910075
],
[
-1.16746545,
2.27718584,
2.94624699
],
[
2.53473314,
1.82226651,
2.23050718
],
[
3.28136673,
2.14560498,
2.95427709
],
[
3.96393498,
0.95244159,
0.87536383
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31267119,
-1.17097119,
-0.40959543
],
[
-0.52877885,
-0.59916376,
-1.86625298
],
[
-2.09877533,
-2.54905451,
-0.27734836
],
[
-2.71472627,
-0.34752335,
0.47898905
],
[
-3.22396266,
-3.08242073,
0.34367887
],
[
-1.4077974,
-3.20636795,
-0.80327998
],
[
-4.09613676,
-2.25026547,
1.04208183
],
[
-3.41581047,
-4.15121415,
0.29100766
],
[
-3.84671592,
-0.88240359,
1.09317609
],
[
-4.97278566,
-2.66563616,
1.53224876
],
[
-4.54173735,
-0.22306349,
1.60815304
],
[
-2.60255125,
0.72372439,
0.40808054
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12165473900471362041674838068227123416111938062148172238829725271750685754426218896479497847315270450710791082360566745144796349128166866318634223104345972
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00056345,
0.00315255,
0.00072215
],
[
-1.17205223,
-0.02755211,
-0.8832263
],
[
0.00232697,
0.00144876,
-0.00138166
],
[
-0.00277423,
0.00198168,
-0.00204094
],
[
0.02163041,
-0.00229555,
0.04539187
],
[
2.4136567,
1.53826597,
0.95539358
],
[
-0.00253782,
0.10703441,
0.06608411
],
[
-0.00309023,
-0.0004484,
0.00061697
],
[
0.2152816,
0.1766268,
0.36236656
],
[
-0.00015041,
0.00327747,
-0.00315705
],
[
-0.00441171,
-0.00007552,
0.0004239
],
[
-0.00715635,
-0.00216196,
-0.0012495
],
[
0.00151665,
0.00309361,
-0.00428591
],
[
-1.16754073,
-1.12135618,
-0.22498764
],
[
0.57837204,
-0.1888252,
0.10462592
],
[
0.00179729,
0.00007754,
-0.00218828
],
[
0.00215318,
0.00194727,
-0.00195301
],
[
0.00082951,
-0.00214476,
0.00144288
],
[
-0.87769362,
-0.47071009,
-0.41841394
],
[
0.00090568,
-0.0027897,
0.00156324
],
[
0.00122569,
0.00061329,
-0.00027211
],
[
-0.00175546,
-0.00523664,
0.00065455
],
[
0.00310066,
-0.0042248,
0.00031296
],
[
-0.00092467,
-0.00045081,
-0.00012346
],
[
-0.00046416,
-0.00229824,
0.00195392
],
[
0.00006554,
-0.00265716,
-0.00063693
],
[
-0.00287375,
-0.00429223,
0.00236411
]
] | null |
[] | null | null | null | -17,660.973042 | null | 0.315669 | 3.017412 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:23:18 |
11138774952874538901107308385911990720520676415064989986569205450250661809490505907521867400793024138989333337079540881599564512832253337748593381997458975
|
PO_1113877495287453890110730
|
{"dihedrals": [227.0, 120.0, 5.0], "hash": "81574114194499465934002302428515426595520283061809503415801233065853761876408563868396278842615145711665604830474628624170991920060565370409924435679666", "id": "MD_8157411419449946593400230"}
|
MD_8157411419449946593400230
| null |
[
"test_dih_beta120_2150"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
2040235939862731982829878489097360179755933185680885734068319196842695349806719976315901662123896752298673664938278478296458850544251847752252541171461374
|
CO_2040235939862731982829878
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.86799022,
0.49408525,
0.38898285
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.88131837,
0.94745565,
1.24437589
],
[
2.08945805,
-0.26430283,
-0.35607921
],
[
0.40327984,
2.07909857,
1.43623967
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.82086018,
2.69961953,
1.48611949
],
[
1.36097134,
2.50484595,
2.25193993
],
[
-1.59298604,
2.15631193,
1.12510495
],
[
-0.99562355,
3.20378855,
2.34283189
],
[
2.57204844,
1.94216766,
2.15190075
],
[
3.32626371,
2.32145384,
2.83940796
],
[
3.88234251,
0.53240211,
1.18856806
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30233854,
-1.18238397,
-0.41504047
],
[
-0.53055737,
-0.58599045,
-1.86588444
],
[
-3.08887973,
-0.68526029,
-0.58811308
],
[
-1.75597065,
-2.22271286,
0.70615464
],
[
-4.24498951,
-1.22877516,
-0.03832488
],
[
-3.15288041,
0.127098,
-1.30947862
],
[
-4.15952827,
-2.2712979,
0.88448322
],
[
-5.21800894,
-0.84406482,
-0.33367993
],
[
-2.91467431,
-2.76800202,
1.25753832
],
[
-5.06536154,
-2.69593063,
1.30972538
],
[
-2.84436841,
-3.579771,
1.97743969
],
[
-0.78141431,
-2.60874669,
0.99885581
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12290232585559828031629179488085676678042233501814926082866332791775925568674992752942852099791292838260290605066164226451147350514184204393369293732878045
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00090157,
-0.00037259,
-0.00244103
],
[
-0.90721483,
-0.01228,
-1.08688078
],
[
0.0016206,
0.00152334,
0.0012524
],
[
-0.00467518,
0.00136836,
-0.00208439
],
[
-0.11038154,
0.0714441,
0.13943
],
[
2.16139899,
1.656865,
1.4658103
],
[
-0.14631195,
-0.02504387,
-0.00679969
],
[
-0.00346184,
0.00124796,
0.00465559
],
[
0.00738086,
0.05574124,
0.02461743
],
[
-0.00000732,
0.00599504,
0.00066309
],
[
-0.00480776,
-0.0021485,
0.00068587
],
[
-0.00601888,
-0.00288219,
0.00382381
],
[
0.00372778,
0.00015198,
-0.00375884
],
[
-1.46819941,
-1.32893003,
-0.2560007
],
[
0.74470054,
-0.41445102,
-0.34283015
],
[
-0.00318838,
0.00158238,
-0.0050875
],
[
0.00048111,
0.00178512,
0.00479054
],
[
0.00039372,
0.00075792,
0.0011543
],
[
-0.25306432,
-0.02743914,
0.05624442
],
[
-0.00114621,
0.00220099,
0.00138545
],
[
0.00089945,
0.00098313,
0.00143742
],
[
-0.00162583,
0.00247352,
0.00038449
],
[
-0.00168933,
0.00538993,
0.00058597
],
[
-0.00081954,
0.00163404,
-0.00040263
],
[
-0.00254848,
0.00109074,
0.00246871
],
[
-0.00195391,
0.00107901,
-0.00085815
],
[
-0.0043899,
0.00023355,
-0.00224593
]
] | null |
[] | null | null | null | -17,661.137802 | null | 0.302454 | 3.092806 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:03:15 |
6809078137441372999682157778035957613518171422491729857994793587012863404208285833540832687852197534399205970643599295896589576655836697407441977267410271
|
PO_6809078137441372999682157
|
{"dihedrals": [207.0, 120.0, 245.0], "hash": "7304357339780689286953116946807674858099919203900436887757416672341805429936816015482240587507790321663885919372564324806460952290094446374776903451186493", "id": "MD_7304357339780689286953116"}
|
MD_7304357339780689286953116
| null |
[
"test_dih_beta120_1940"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
629503851937844756168581898657260670529191326344669972212983270916888300261809891369719191939342993019622270136880664790776483193211013094786015614535497
|
CO_6295038519378447561685818
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.5062308,
1.52054835,
1.78557267
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.69950297,
1.81129641,
2.46046148
],
[
-0.4720678,
1.66388175,
2.23495818
],
[
1.86833499,
0.86403098,
-0.10183596
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.92879118,
0.39840379,
-1.39241312
],
[
2.9984971,
1.1317676,
0.54404565
],
[
1.09587458,
0.55207678,
-1.94407201
],
[
2.80371541,
0.59220434,
-1.85908697
],
[
2.89773744,
1.58811603,
1.80139694
],
[
3.84346952,
1.79588895,
2.29954253
],
[
1.69034641,
2.19766205,
3.47444996
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32292479,
-1.1675564,
-0.43795103
],
[
-0.57317311,
-0.60573015,
-1.86561357
],
[
-1.91887134,
-1.68343536,
1.08293077
],
[
-2.97588359,
-1.16841802,
-1.0207988
],
[
-3.12905183,
-2.1674814,
1.57040616
],
[
-1.0297577,
-1.69791004,
1.71141473
],
[
-4.26500264,
-2.1521749,
0.76249427
],
[
-3.18669764,
-2.56474325,
2.58082226
],
[
-4.18873649,
-1.65120387,
-0.53408255
],
[
-5.20835937,
-2.53461388,
1.14417278
],
[
-5.07299331,
-1.63949458,
-1.16678575
],
[
-2.91235773,
-0.77617235,
-2.03411043
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7550718750134112744525061371485364277879781172751323810098827408799372367976702931279141879097620224285280693660084753074816358157707263497772097112731483
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00280693,
-0.0025209,
0.00124825
],
[
-1.08574048,
-0.69048227,
-1.4364527
],
[
0.00085753,
-0.00172978,
0.00215832
],
[
-0.00265382,
-0.00712612,
-0.00107348
],
[
0.16858056,
0.44152863,
0.51378211
],
[
1.51585451,
2.22482879,
1.41487915
],
[
0.32661561,
-0.03449471,
-0.32372994
],
[
-0.00050496,
-0.0002283,
-0.00412309
],
[
0.27773799,
0.20206104,
-0.05243695
],
[
-0.00161108,
-0.00687951,
0.00274772
],
[
-0.00160548,
-0.00132669,
-0.00448789
],
[
-0.00356475,
0.0016344,
-0.0089552
],
[
-0.00140052,
-0.00557289,
0.00499395
],
[
-1.4947065,
-1.92509514,
0.41659265
],
[
0.45653638,
-0.1084557,
-0.68698314
],
[
-0.00018463,
0.00114828,
-0.00078518
],
[
0.00382909,
0.00020309,
-0.0017563
],
[
0.00072527,
0.00084696,
0.00205182
],
[
-0.16138165,
-0.09198079,
0.14581
],
[
-0.00108441,
0.00108991,
0.00296482
],
[
0.00166584,
0.00243668,
-0.00128772
],
[
-0.0009975,
-0.00040966,
0.0045636
],
[
0.00213511,
0.0031168,
0.00464982
],
[
-0.00104046,
-0.00002376,
0.00073361
],
[
-0.00209666,
0.00099228,
0.00154744
],
[
0.00109091,
-0.00104328,
0.00120394
],
[
0.00013718,
-0.00251734,
0.00214438
]
] | null |
[] | null | null | null | -17,661.002404 | null | 0.374085 | 3.041309 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:37:28 |
6790723018155844930567331298917480346242657723462022505826809358463595932871936149903335742472642620622418606651122221787354753682203882709734091308154401
|
PO_6790723018155844930567331
|
{"dihedrals": [59.0, 120.0, 95.0], "hash": "4662577578469194472502701890082197434520891492964249420433420849462327502896744487450890944650634091615870477812568405787576597318150235097535579250285941", "id": "MD_4662577578469194472502701"}
|
MD_4662577578469194472502701
| null |
[
"test_dih_beta120_65"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
3341002871185499035987126664828980764724075277698389647017478581993335547869002508272027763010721480316521419829093867360621272016840139664259535664573707
|
CO_3341002871185499035987126
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.51928919,
1.4026103,
1.82547981
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.71010371,
1.71371157,
2.49503513
],
[
-0.45000204,
1.44984185,
2.31412631
],
[
1.85578476,
1.03406926,
-0.15148493
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.90617233,
0.71761188,
-1.48691328
],
[
2.98586073,
1.32328888,
0.48617749
],
[
1.04461528,
0.86185853,
-1.99544581
],
[
2.75101133,
1.01340354,
-1.95414351
],
[
2.8978358,
1.64187446,
1.78543549
],
[
3.84343363,
1.86721048,
2.27598295
],
[
1.70644477,
2.00297844,
3.54081012
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33094528,
-1.15897332,
-0.43481141
],
[
-0.56351702,
-0.61009665,
-1.8656673
],
[
-2.17820411,
-1.09348811,
1.13513015
],
[
-2.68487884,
-1.86284776,
-1.0871071
],
[
-3.35437828,
-1.67201324,
1.59901916
],
[
-1.51850414,
-0.57435707,
1.82571072
],
[
-4.20175681,
-2.34690919,
0.72068415
],
[
-3.61253806,
-1.59936784,
2.65270009
],
[
-3.86511602,
-2.443167,
-0.62518202
],
[
-5.12157258,
-2.79516894,
1.08771962
],
[
-4.52138499,
-2.96549801,
-1.31713647
],
[
-2.42421525,
-1.93382236,
-2.14181095
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12958303360907297376088541025886304046487273971837449981908118622042185167605755690828419174580146065420727467314513862702961889571110497871876799443355226
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00120203,
-0.00091606,
0.00146237
],
[
-1.01302309,
-0.41993473,
-1.42556121
],
[
0.00117534,
-0.000396,
0.00134744
],
[
-0.00110592,
-0.00511451,
-0.00162829
],
[
0.16938354,
0.30241443,
0.4189484
],
[
1.58444219,
2.15517777,
1.45024938
],
[
0.11362538,
-0.13023396,
-0.20176462
],
[
0.00237366,
0.00082096,
-0.0042496
],
[
0.17142481,
0.17035004,
-0.02470346
],
[
0.00429677,
-0.00451735,
-0.00124801
],
[
-0.00088841,
0.00091097,
-0.0037392
],
[
-0.00152157,
0.00475887,
-0.00645287
],
[
-0.00092841,
-0.00283746,
0.00368944
],
[
-1.29827543,
-1.47135857,
0.43320537
],
[
0.4436321,
-0.58002308,
-0.76572788
],
[
-0.00340569,
0.00244367,
-0.00139342
],
[
0.00459446,
-0.00006849,
0.00400951
],
[
-0.00043915,
0.00005059,
-0.00066678
],
[
-0.17323135,
-0.02934755,
0.10738983
],
[
0.00026738,
0.00146095,
0.00189188
],
[
0.00134166,
0.00069552,
-0.00153316
],
[
-0.00032726,
0.00099621,
0.00201886
],
[
0.0011127,
0.00299077,
0.00354792
],
[
0.00042831,
0.00118311,
0.00199428
],
[
-0.00177554,
0.00045743,
0.00203881
],
[
-0.00050092,
-0.00003092,
0.00273416
],
[
-0.00147353,
0.00006738,
0.00414086
]
] | null |
[] | null | null | null | -17,661.073578 | null | 0.342221 | 3.042774 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:40:43 |
423561371413105279118327421975893748831580655001996892771012621742358657152146068302226872444697938480720903749288871081511676273411856615638892475035997
|
PO_4235613714131052791183274
|
{"dihedrals": [67.0, 120.0, 131.0], "hash": "6492986649101606712968421491610132030618281167663784818945031828802218970271178578211940414549101176723222682220903444440787696673170172204678832776253433", "id": "MD_6492986649101606712968421"}
|
MD_6492986649101606712968421
| null |
[
"test_dih_beta120_171"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
2938381171893842954422281333491028986449500244456660322217770281438769395534864240038025943598330268954235265223226741494394552958483867976794819075915546
|
CO_2938381171893842954422281
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.90308008,
0.6463776,
0.25725662
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.90879813,
1.0693583,
1.13648512
],
[
2.14199497,
0.02844735,
-0.604481
],
[
0.33822113,
1.88237073,
1.60320217
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.94443345,
2.33147684,
1.80107577
],
[
1.29150328,
2.27938186,
2.43952854
],
[
-1.66806444,
1.76264539,
1.38336541
],
[
-1.127579,
2.66816998,
2.73490994
],
[
2.54602174,
1.8748009,
2.20061375
],
[
3.2944939,
2.22182126,
2.91129908
],
[
3.94272271,
0.77711009,
0.98455544
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31124292,
-1.17526058,
-0.41748235
],
[
-0.53699137,
-0.5906184,
-1.86611948
],
[
-3.03500612,
-0.46209349,
-0.21583468
],
[
-1.81910574,
-2.48475831,
0.2749131
],
[
-4.19674557,
-1.04564353,
0.27973327
],
[
-3.05129244,
0.55294669,
-0.60666266
],
[
-4.17362757,
-2.34954863,
0.77332486
],
[
-5.12739434,
-0.48345173,
0.27615227
],
[
-2.98310788,
-3.06972755,
0.77048679
],
[
-5.0837815,
-2.80121765,
1.15959726
],
[
-2.95856878,
-4.0850904,
1.15861487
],
[
-0.8864616,
-3.04595567,
0.27838064
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8673670654755550524768969993635957676178985822523469115835173153646980833559854002854709556389580856654836753265107377262607782886754868647986590796189692
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00062686,
0.00205637,
0.00110422
],
[
-1.12134878,
0.00507106,
-0.98725992
],
[
0.00155212,
0.00031717,
-0.00015441
],
[
-0.00372025,
-0.00071983,
-0.00078187
],
[
-0.03195519,
0.01036729,
0.07496252
],
[
2.19094399,
1.6863577,
1.27813264
],
[
-0.08216482,
0.00947499,
0.03517716
],
[
-0.00318335,
-0.0006558,
0.00085775
],
[
0.00415254,
0.03843342,
0.04485764
],
[
0.00047149,
0.00060226,
-0.00309292
],
[
-0.00445255,
-0.00084536,
0.00084723
],
[
-0.00692116,
-0.00244981,
-0.00054989
],
[
0.00131883,
0.00134541,
-0.00271769
],
[
-1.35735802,
-1.13754054,
-0.05716381
],
[
0.66139437,
-0.59433084,
-0.48198829
],
[
0.00065294,
0.00033366,
-0.00246868
],
[
0.00174495,
0.00134618,
-0.00127729
],
[
-0.00100013,
0.00155885,
0.00084782
],
[
-0.24004819,
-0.03127721,
0.08685308
],
[
-0.00160336,
0.00149488,
0.00235789
],
[
0.00069648,
0.00116454,
0.00182671
],
[
-0.00325002,
0.00188561,
0.00272007
],
[
-0.00031909,
0.00435746,
0.0028164
],
[
-0.00071623,
-0.00005246,
0.00160514
],
[
-0.00141465,
0.00037242,
0.00299428
],
[
-0.00164638,
0.00112608,
0.00038657
],
[
-0.00245241,
0.00020652,
-0.00089236
]
] | null |
[] | null | null | null | -17,661.167432 | null | 0.291617 | 3.045925 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:22:44 |
9010279816146044415038935704652197511540066610344047543046134598741284727532764626489908386339288291363774392967274423315745954672648813405429544898634290
|
PO_9010279816146044415038935
|
{"dihedrals": [219.0, 120.0, 221.0], "hash": "7628622481290740724006153395499718115125630903135250309902806872376200844682047276284701059665151057840904941887341847178024612189404017593244155791741575", "id": "MD_7628622481290740724006153"}
|
MD_7628622481290740724006153
| null |
[
"test_dih_beta120_2086"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
12473279703544892172777094698013164125071463842418269162698011378119614999406587328214702131185010688483803828779180176826202145587965747969864701270360930
|
CO_1247327970354489217277709
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.98741879,
0.35206894,
1.6334673
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.12534694,
0.78451366,
2.32643956
],
[
0.40869811,
-0.49911757,
1.97902128
],
[
1.34603559,
2.17253912,
0.10199544
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.953658,
2.86108294,
-1.01961067
],
[
2.41853937,
2.59201404,
0.76692834
],
[
-0.01749223,
2.74732931,
-1.27577533
],
[
1.3252204,
3.79726289,
-1.08466623
],
[
2.79637938,
1.89569667,
1.84675749
],
[
3.68761783,
2.26312913,
2.3533534
],
[
2.46744894,
0.2685261,
3.21765764
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32733775,
-1.16062762,
-0.43197701
],
[
-0.54787865,
-0.57895557,
-1.86641355
],
[
-3.07352577,
-0.91685201,
-0.8042882
],
[
-1.78241159,
-1.93396639,
0.95582961
],
[
-4.24303178,
-1.39735124,
-0.22233734
],
[
-3.11826122,
-0.33055817,
-1.72014647
],
[
-4.18348405,
-2.14609325,
0.95130781
],
[
-5.20408684,
-1.19052229,
-0.68658532
],
[
-2.95103497,
-2.41739628,
1.53972631
],
[
-5.09768237,
-2.52228809,
1.40336518
],
[
-2.90028155,
-3.00943084,
2.45030432
],
[
-0.81907909,
-2.16976297,
1.4040854
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12601246690389292171685704585456094286108601827735430481794993329963916396005710192838630012673842370750570068869814584660334061646753157897574902364268749
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00025827,
0.00277716,
0.00122897
],
[
-1.09112106,
-0.08669161,
-0.91239836
],
[
-0.00131303,
0.00110736,
0.00309342
],
[
-0.00350216,
0.00074131,
-0.00278146
],
[
-0.01486393,
0.09084187,
0.1244827
],
[
1.9370366,
1.82364578,
1.41276327
],
[
-0.04524894,
0.04039929,
-0.11666631
],
[
-0.0021939,
0.0018055,
-0.00142681
],
[
0.10958162,
0.03094481,
-0.02029684
],
[
-0.00008298,
-0.00315055,
-0.00131453
],
[
-0.00324422,
0.00228639,
-0.00215674
],
[
-0.00715956,
0.00225544,
-0.00207574
],
[
-0.00369529,
0.00073461,
0.00366542
],
[
-1.34977463,
-1.4245511,
-0.29709184
],
[
0.78607845,
-0.29930366,
-0.20299284
],
[
0.00049046,
0.00050286,
-0.00150035
],
[
0.00181558,
0.00056239,
-0.00134018
],
[
-0.00168744,
0.00105223,
-0.00021166
],
[
-0.29697319,
-0.18965295,
0.01689516
],
[
-0.00249293,
0.00087958,
0.00037632
],
[
-0.00046457,
0.00029207,
0.00015991
],
[
-0.00381645,
-0.00001864,
-0.0001777
],
[
-0.00169493,
0.00279414,
-0.0011903
],
[
-0.00075295,
-0.00076724,
0.00060941
],
[
-0.00166221,
-0.00002454,
0.00165234
],
[
-0.00133352,
0.00015973,
-0.00056879
],
[
-0.00218309,
0.00037779,
-0.00073648
]
] | null |
[] | null | null | null | -17,661.117281 | null | 0.300046 | 3.012257 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:40:20 |
11787538154324762343340739245995681873576195879463250647288517512226867703223799671760465518883147671477437031462009928366797866444178433591654397322830312
|
PO_1178753815432476234334073
|
{"dihedrals": [127.0, 120.0, 263.0], "hash": "8055765983681368584987175447802737705570766454953659669991660340650113957310161619431520734108785206490096870128679346969060828899989331887388214493260014", "id": "MD_8055765983681368584987175"}
|
MD_8055765983681368584987175
| null |
[
"test_dih_beta120_943"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
5068942870648103046045533830817094190767423475530595756762386725061415105051652197583901785210792350158789979769220623129617558736644109401653480425482472
|
CO_5068942870648103046045533
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.86898093,
0.49506295,
0.38942554
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.88241169,
0.94970305,
1.24391411
],
[
2.09095097,
-0.26380001,
-0.35492309
],
[
0.40327984,
2.07909857,
1.43623967
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.82086018,
2.69961953,
1.48611949
],
[
1.36107906,
2.50563728,
2.25182319
],
[
-1.59298604,
2.15631193,
1.12510495
],
[
-0.99511407,
3.20745887,
2.34070377
],
[
2.57274015,
1.94462507,
2.15117162
],
[
3.32708937,
2.32540062,
2.83775195
],
[
3.88383325,
0.53572755,
1.18721442
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30581339,
-1.17641444,
-0.41235207
],
[
-0.53507534,
-0.59417477,
-1.86539955
],
[
-2.99467794,
-1.27137105,
-0.98732993
],
[
-1.86980548,
-1.5969199,
1.11449031
],
[
-4.17292901,
-1.76938079,
-0.4343468
],
[
-2.97355219,
-0.94961288,
-2.02694234
],
[
-4.19882578,
-2.18038409,
0.89511294
],
[
-5.07092412,
-1.83807501,
-1.04320613
],
[
-3.0440513,
-2.09308112,
1.67104309
],
[
-5.11655757,
-2.57183604,
1.3266164
],
[
-3.05832412,
-2.41794669,
2.70852248
],
[
-0.96638755,
-1.52972464,
1.71932959
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8500139566550246019713267926392199115550959740270541058937136048007768220156867196404011420736240321280736305985225144480138848351407885474442059445365448
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00091079,
-0.00008568,
-0.00274728
],
[
-0.87301362,
-0.0139285,
-1.09042086
],
[
0.00165692,
0.00065926,
0.00104618
],
[
-0.00429822,
0.00183113,
-0.00317953
],
[
-0.12725356,
0.09602857,
0.14668545
],
[
2.11803928,
1.60146098,
1.49388381
],
[
-0.13242507,
-0.04883434,
-0.00422149
],
[
-0.00384253,
0.00065438,
0.00435843
],
[
0.00317926,
0.06608065,
0.01647712
],
[
-0.00006304,
0.00586751,
0.00006405
],
[
-0.0050491,
-0.00219366,
0.00160246
],
[
-0.00681891,
-0.00385756,
0.00398442
],
[
0.00308645,
-0.00017121,
-0.00304214
],
[
-1.39048629,
-1.47676595,
-0.2388298
],
[
0.51569201,
-0.19167342,
-0.48007727
],
[
-0.00345311,
0.00140904,
-0.00400509
],
[
0.00117828,
0.00180192,
0.00397932
],
[
-0.00034664,
0.00034377,
0.00058181
],
[
-0.08288072,
-0.03954212,
0.16274332
],
[
-0.0017782,
0.00077358,
-0.00055684
],
[
-0.00001743,
-0.00006112,
0.00051696
],
[
-0.00167064,
0.00037314,
-0.00098599
],
[
-0.00178194,
0.001753,
-0.0030251
],
[
-0.00102398,
0.00011991,
-0.00146123
],
[
-0.00274306,
-0.00013694,
0.00097531
],
[
-0.00172062,
0.00013168,
-0.00127215
],
[
-0.00307633,
-0.002038,
-0.00307388
]
] | null |
[] | null | null | null | -17,661.154925 | null | 0.292633 | 3.046712 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:36:46 |
8275964418704270490142888704968518106839872925841001246505158599426379212588398049334623497112790443771908448543476786528933916152896674450128610013198269
|
PO_8275964418704270490142888
|
{"dihedrals": [207.0, 120.0, 281.0], "hash": "2524741212783491762246800420643320887326434954685065450355605069492337148749189611727022432818996772073631719319380777757303503577368489617837925617016327", "id": "MD_2524741212783491762246800"}
|
MD_2524741212783491762246800
| null |
[
"test_dih_beta120_1946"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
3263376296875797668756545786850468970044339942807669044590253758887861854433072850627051779328545191062527180570188699426447034417206319576798758379770908
|
CO_3263376296875797668756545
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.69390475,
0.23391851,
0.79121116
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.72847048,
0.72747193,
1.59847194
],
[
1.79252239,
-0.77523085,
0.40982565
],
[
0.61873101,
2.34746129,
1.03410624
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.41387557,
3.19995348,
0.7290919
],
[
1.59118334,
2.81587444,
1.80682099
],
[
-1.27660877,
2.74946595,
0.45624507
],
[
-0.50109956,
3.9864617,
1.35536692
],
[
2.62884367,
2.01637982,
2.07785216
],
[
3.40612863,
2.44350877,
2.70923367
],
[
3.58559663,
0.10459959,
1.83288229
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30310164,
-1.18943398,
-0.44884053
],
[
-0.55376003,
-0.57763072,
-1.86532192
],
[
-2.94805009,
-1.40792338,
-1.0253418
],
[
-1.91116198,
-1.47946451,
1.14417639
],
[
-4.12268177,
-1.92611117,
-0.48229211
],
[
-2.89431098,
-1.1778553,
-2.0878888
],
[
-4.19024183,
-2.22037728,
0.87570852
],
[
-4.98440728,
-2.10092555,
-1.12158568
],
[
-3.08129247,
-1.99478772,
1.69042519
],
[
-5.10440857,
-2.6272739,
1.30048242
],
[
-3.12876,
-2.22668943,
2.75158336
],
[
-1.04520315,
-1.30244676,
1.78058365
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1547497015549926801324442653232147012112044198895998776745780758478615044790761100816885487997751305459604158444827984580906235745949511516496120955541016
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00130387,
0.00227184,
0.00204326
],
[
-0.56783563,
-0.32782993,
-0.8272772
],
[
-0.00009244,
-0.00033403,
0.00159239
],
[
-0.00434486,
0.00118138,
-0.00037137
],
[
-0.22645876,
0.35680695,
0.16033317
],
[
2.3703203,
1.55931305,
1.56037351
],
[
-0.24105241,
-0.06021307,
-0.13983845
],
[
-0.00450383,
0.00140976,
0.0007252
],
[
0.01091101,
0.10841672,
0.00353899
],
[
0.00059693,
-0.00110724,
-0.00175418
],
[
-0.0040945,
0.00094201,
0.00171971
],
[
-0.00803372,
-0.00099007,
0.0003027
],
[
0.00065164,
-0.00176259,
-0.00006996
],
[
-1.76103219,
-1.34282326,
-0.46801702
],
[
0.54636778,
-0.26162368,
-0.46186766
],
[
-0.00280636,
-8.3e-7,
-0.00018204
],
[
0.00340086,
0.00047016,
-0.00190949
],
[
-0.00205935,
0.000126,
-0.00121376
],
[
-0.09989807,
-0.03712127,
0.17397891
],
[
-0.00164813,
0.00086993,
0.0008546
],
[
0.00006995,
0.00024705,
-0.00022154
],
[
-0.00437491,
0.00064684,
-0.00169118
],
[
-0.00204973,
0.00145005,
-0.00291638
],
[
-0.00036239,
0.00031139,
0.00211463
],
[
-0.00230008,
0.00103721,
0.00171822
],
[
-0.00110248,
0.00088231,
-0.00053629
],
[
0.0004275,
-0.00257665,
-0.00142878
]
] | null |
[] | null | null | null | -17,661.075487 | null | 0.312213 | 3.238 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:07:12 |
8460445640888453812302400154839411558337036140687104680267666710512927040621437208555283092160481060507668692001905473123540243600953876811977611734355502
|
PO_8460445640888453812302400
|
{"dihedrals": [183.0, 120.0, 287.0], "hash": "11342072051093080923312904463380581425438398158901010183821226026543465496732886923440607448814722165380281327661920099628527695516463757460974538278978317", "id": "MD_1134207205109308092331290"}
|
MD_1134207205109308092331290
| null |
[
"test_dih_beta120_1647"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
5302585763870962894809870758308267745108492778869180612930673652852965661979531486861335638599178888151598706085932958356692099578597491411370932617407923
|
CO_5302585763870962894809870
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.72537666,
0.74020359,
1.84170021
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.89018482,
1.13271399,
2.51269893
],
[
-0.07657185,
0.22952705,
2.36340489
],
[
1.62406482,
1.78549069,
-0.12831373
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.4745529,
2.13082334,
-1.44908797
],
[
2.72851288,
2.16762871,
0.5085259
],
[
0.52044842,
2.15272557,
-1.78210137
],
[
2.07296656,
2.88419535,
-1.75417574
],
[
2.85157138,
1.82601273,
1.79684972
],
[
3.7740092,
2.14497966,
2.28011155
],
[
2.03274268,
0.90945947,
3.56496683
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33414374,
-1.151926,
-0.4296216
],
[
-0.55683439,
-0.59626767,
-1.86526539
],
[
-2.02212259,
-1.46663289,
1.13917446
],
[
-2.8522672,
-1.51949734,
-1.10953179
],
[
-3.21017251,
-2.03071099,
1.58973836
],
[
-1.22294717,
-1.27598052,
1.84917113
],
[
-4.2297686,
-2.33631001,
0.68942911
],
[
-3.33717783,
-2.24640392,
2.64771575
],
[
-4.04672831,
-2.08369298,
-0.66507413
],
[
-5.15637049,
-2.780375,
1.04419251
],
[
-4.82871752,
-2.33081677,
-1.37887598
],
[
-2.71107204,
-1.32763919,
-2.17183887
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4996876095077686269688938155312037669855714096578810314371706575991908474736095688185041485619101834042324292741718556124663019682739824881347470082351033
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00181053,
0.0018581,
-0.00005733
],
[
-0.97275005,
0.01620075,
-1.02295752
],
[
0.00042627,
0.00169983,
0.00169532
],
[
-0.0011431,
-0.00164049,
-0.0039166
],
[
0.0762092,
0.12333295,
0.10184462
],
[
1.68901119,
1.97767622,
1.50066818
],
[
0.01936143,
-0.07036371,
-0.13554553
],
[
-0.00102533,
0.00120302,
-0.00305289
],
[
0.07995151,
0.01905744,
0.01684649
],
[
-0.00063933,
-0.00412647,
-0.00046688
],
[
-0.00155262,
0.00112953,
-0.00432534
],
[
-0.00580782,
0.00216368,
-0.0038111
],
[
-0.0024611,
0.00101938,
0.00197033
],
[
-1.10608796,
-1.39949979,
0.3182983
],
[
0.4015899,
-0.78000146,
-0.80528076
],
[
0.00095411,
0.00005942,
-0.00098227
],
[
0.00300942,
0.00102073,
-0.000822
],
[
-0.00021041,
-0.00008708,
0.00146275
],
[
-0.17214739,
0.09837052,
0.02080654
],
[
-0.00157464,
0.00088846,
0.00364573
],
[
0.00013486,
0.00181884,
-0.0016823
],
[
-0.00249835,
0.00266134,
0.00418943
],
[
0.00189354,
0.00157621,
0.0046427
],
[
-0.00230963,
0.001669,
0.00038098
],
[
-0.00203955,
0.00407997,
0.00243838
],
[
-0.00161731,
0.0003145,
0.00196888
],
[
-0.00048738,
-0.0020809,
0.00204187
]
] | null |
[] | null | null | null | -17,661.067231 | null | 0.30004 | 3.00266 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:09:11 |
9554680268761319729470278203011785917410424597600070118522391815963664679592236173844400853955646060998216495822981560060661583760784875220369442141490791
|
PO_9554680268761319729470278
|
{"dihedrals": [103.0, 120.0, 113.0], "hash": "1835273072665807132859997166681135522911506993923301441987430013147342852639913760550891349233967215268973712840964339579456734102466806761813052496888289", "id": "MD_1835273072665807132859997"}
|
MD_1835273072665807132859997
| null |
[
"test_dih_beta120_618"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
2960140591226014415857502159619036729657763362684767447424444434273630908515776478940811400380301384524084459312943936437934905934586219544736729731778348
|
CO_2960140591226014415857502
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.54199994,
1.19852283,
1.86579565
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.72827876,
1.52366261,
2.5369296
],
[
-0.40529196,
1.069222,
2.38190782
],
[
1.82824654,
1.20689857,
-0.18160511
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.85536715,
1.04227661,
-1.54476949
],
[
2.95362592,
1.5125343,
0.45741852
],
[
0.96755251,
1.17017525,
-2.01073095
],
[
2.66060172,
1.44593065,
-2.00090457
],
[
2.88726985,
1.65645586,
1.78884806
],
[
3.82851901,
1.90247725,
2.27820179
],
[
1.74497092,
1.66404417,
3.61276679
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33083568,
-1.16196514,
-0.43862989
],
[
-0.55579165,
-0.59636352,
-1.8667665
],
[
-2.06867946,
-2.55610525,
-0.21132435
],
[
-2.82663302,
-0.31483105,
0.25144099
],
[
-3.27304095,
-3.06790614,
0.26181759
],
[
-1.29789851,
-3.23319793,
-0.57706592
],
[
-4.25924638,
-2.20359681,
0.73191878
],
[
-3.44145031,
-4.14204847,
0.26634174
],
[
-4.03241731,
-0.83017268,
0.72457617
],
[
-5.20096727,
-2.60043807,
1.10283448
],
[
-4.80122143,
-0.15230687,
1.08863122
],
[
-2.65217052,
0.75420554,
0.2461685
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6349209539002772331934642486687422894554415118245225445269770433494711430371589333808974497109008269137884471978397075392192088396638857385186130621759308
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00197216,
-0.00092882,
0.0001154
],
[
-1.0011138,
-0.49191439,
-1.33277389
],
[
0.00062893,
-0.00067181,
0.00127917
],
[
-0.001388,
-0.00296678,
-0.00174556
],
[
0.08533776,
0.27636249,
0.39078838
],
[
1.83198427,
2.07908135,
1.17158937
],
[
0.07408699,
-0.12886581,
-0.15636923
],
[
-0.00055575,
0.00104566,
-0.00306254
],
[
0.11322486,
0.12911118,
-0.00080989
],
[
-0.00120625,
-0.00344854,
0.00062257
],
[
-0.00201748,
0.00024682,
-0.00414032
],
[
-0.00453911,
0.00285216,
-0.00602388
],
[
-0.00108894,
-0.00375779,
0.00223062
],
[
-1.07591113,
-1.42877668,
0.20751484
],
[
0.34235415,
-0.13087482,
-0.41006157
],
[
0.00084648,
0.00054134,
-0.00129404
],
[
0.00329397,
0.00062195,
-0.0015124
],
[
0.00054916,
-0.00192368,
0.001278
],
[
-0.36782467,
-0.28100498,
0.12945858
],
[
0.00007699,
-0.00169749,
0.00270539
],
[
0.00145866,
0.00060699,
0.00157723
],
[
-0.00078061,
-0.00420254,
0.0019672
],
[
0.00328884,
-0.00343786,
0.00288978
],
[
-0.00079558,
-0.00005558,
0.0008625
],
[
-0.00097442,
-0.00104279,
0.00279226
],
[
0.0005331,
-0.00126529,
-0.00034731
],
[
-0.00144061,
-0.00363427,
0.00046935
]
] | null |
[] | null | null | null | -17,661.130501 | null | 0.315409 | 3.008549 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:04:15 |
979891123918505973537879254215862140924459431817013534925855379834016274749932717746253295787831066514588566694553586517081513109622829754581614508081125
|
PO_9798911239185059735378792
|
{"dihedrals": [75.0, 120.0, 17.0], "hash": "1882190468263009672638324598040192703567747842067394887762716967114302945655137863269368918131144584507041965772132864687720840037665783955743268796606051", "id": "MD_1882190468263009672638324"}
|
MD_1882190468263009672638324
| null |
[
"test_dih_beta120_252"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
10110979025699601896184109979844529914621612329331086447511640853034534269301185870152065834892262573067866821112965865494249034351529278101051416499121676
|
CO_1011097902569960189618410
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.52021325,
0.15827572,
1.05059948
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.57351285,
0.65250112,
1.83276814
],
[
1.45352023,
-0.9136606,
0.90500562
],
[
0.75970723,
2.40736742,
0.81651047
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.14825141,
3.31027776,
0.32010632
],
[
1.74961964,
2.8786675,
1.56465224
],
[
-1.04913711,
2.92302975,
0.07487803
],
[
-0.16192472,
4.1939958,
0.80715317
],
[
2.64675349,
2.01251658,
2.04975685
],
[
3.44790582,
2.44352554,
2.64784407
],
[
3.30566478,
-0.02492203,
2.26014768
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3167019,
-1.18590415,
-0.47808358
],
[
-0.56919549,
-0.5591638,
-1.86572971
],
[
-3.08092872,
-0.86018615,
-0.76052537
],
[
-1.76656978,
-2.03710409,
0.88167407
],
[
-4.24261949,
-1.38927551,
-0.2070939
],
[
-3.13599349,
-0.19760667,
-1.62222558
],
[
-4.16789317,
-2.24358737,
0.89195277
],
[
-5.20969732,
-1.14163202,
-0.63761314
],
[
-2.92898677,
-2.56724914,
1.43774949
],
[
-5.07670693,
-2.65984956,
1.31914435
],
[
-2.8677896,
-3.23585478,
2.29291878
],
[
-0.79737067,
-2.29215439,
1.30662739
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7182461271766684201859856543323974707110844547045148275412396339629774353045981779861222242538506982068707258839882758508620291313839545137659446831538882
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00096642,
0.00263188,
0.00226938
],
[
-0.86322101,
-0.41726188,
-0.53204277
],
[
-0.00023356,
-0.00129584,
0.00181906
],
[
-0.00338525,
0.00177835,
-0.00320182
],
[
-0.12184546,
0.34059764,
0.05893776
],
[
2.42791782,
1.66152789,
1.51979839
],
[
-0.21941658,
-0.02597493,
-0.1914266
],
[
-0.00356139,
0.00212991,
-0.00159082
],
[
0.03870143,
0.1124813,
-0.00567625
],
[
0.00043817,
-0.00188437,
-0.00142121
],
[
-0.00244582,
0.00236389,
-0.00088584
],
[
-0.0070466,
-0.00029064,
-0.00300343
],
[
-0.00110488,
-0.00247972,
0.00191846
],
[
-1.84710362,
-1.20557665,
-0.69521197
],
[
0.86171544,
-0.43152962,
-0.23220352
],
[
-0.00329394,
0.00056455,
0.00109553
],
[
0.00528267,
-0.00066826,
-0.00228078
],
[
-0.00153017,
0.00168662,
0.00004097
],
[
-0.24938589,
-0.05177391,
0.07793143
],
[
-0.00220661,
0.00264814,
0.00097629
],
[
0.00075584,
0.00155005,
0.00012022
],
[
-0.0042622,
0.00188591,
0.00119587
],
[
-0.00172309,
0.00499087,
-0.0001039
],
[
-0.0003441,
0.00007943,
0.0015572
],
[
-0.00174862,
0.00204172,
0.00312517
],
[
-0.00084829,
0.001214,
0.00036763
],
[
-0.0010707,
-0.00143629,
-0.00210443
]
] | null |
[] | null | null | null | -17,661.060604 | null | 0.326865 | 3.311381 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:55:53 |
5408473486655540735437066984426567490601643448499659820219555681786453922805669155047308321283057441822935184149020729752425954793508490740526372205908827
|
PO_5408473486655540735437066
|
{"dihedrals": [171.0, 120.0, 257.0], "hash": "1290279650147046882662722715868435784347357402919258939642310742004486053890665739114486055208014538657611968678920366371018806436151907439799065061103097", "id": "MD_1290279650147046882662722"}
|
MD_1290279650147046882662722
| null |
[
"test_dih_beta120_1492"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
55020515399459380864163748520770157138362659487765851577325789907367757529105578248403407517561167954684332166469851513525766412997675219312393227215458
|
CO_5502051539945938086416374
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.01063954,
0.31927146,
1.60472165
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.15212447,
0.74655628,
2.29552993
],
[
0.45913088,
-0.5638666,
1.91992993
],
[
1.34603559,
2.17253912,
0.10199544
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.953658,
2.86108294,
-1.01961067
],
[
2.42143379,
2.58556934,
0.76620244
],
[
-0.01749223,
2.74732931,
-1.27577533
],
[
1.32557989,
3.79708829,
-1.08602935
],
[
2.80879912,
1.87380463,
1.83302125
],
[
3.70189003,
2.23704752,
2.33930242
],
[
2.51267491,
0.2097363,
3.16685274
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33585054,
-1.15321857,
-0.43657921
],
[
-0.55838032,
-0.59294515,
-1.86543994
],
[
-2.33200564,
-0.84659061,
1.04613528
],
[
-2.55693019,
-2.07072452,
-1.01103855
],
[
-3.51092911,
-1.42277958,
1.51064744
],
[
-1.81057108,
-0.11322127,
1.65549368
],
[
-4.21338334,
-2.32842991,
0.71882764
],
[
-3.8885166,
-1.15556439,
2.49460033
],
[
-3.73598537,
-2.64952777,
-0.5484307
],
[
-5.13560443,
-2.7724876,
1.08488105
],
[
-4.28563334,
-3.34289983,
-1.18042169
],
[
-2.19034723,
-2.31534762,
-2.00687021
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1516741635429556730329342988986728056573833103877138971729295093581520774826499487877484989978361362463558680148147411737527782848151974132585624659045670
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00050234,
0.00243185,
0.00155446
],
[
-0.9899494,
-0.21059253,
-1.03889191
],
[
-0.00113886,
0.00235625,
0.0037273
],
[
-0.00483828,
0.00105641,
-0.00230024
],
[
-0.03057353,
0.10791325,
0.1722838
],
[
2.07284393,
1.77665473,
1.31921892
],
[
-0.05024354,
0.05063318,
-0.06960111
],
[
-0.00267287,
0.00251987,
-0.00144435
],
[
0.10561918,
0.03186207,
-0.02868174
],
[
0.00136887,
-0.00446806,
-0.00334764
],
[
-0.0048149,
0.00377716,
-0.00160035
],
[
-0.00838362,
0.00435478,
-0.00193712
],
[
-0.0036,
0.00160156,
0.00483979
],
[
-1.32359883,
-1.11401874,
0.25981389
],
[
0.35890634,
-0.48052842,
-0.70500039
],
[
0.00040842,
-0.00045446,
-0.00080636
],
[
0.00353695,
0.0001316,
-0.00086423
],
[
-0.00066627,
0.00087876,
0.00153271
],
[
-0.1150345,
-0.17988435,
0.07915626
],
[
-0.00119687,
-0.0004256,
0.00216795
],
[
0.00148027,
-0.00131987,
-0.00017395
],
[
-0.00184869,
0.00005683,
0.00388711
],
[
0.00089963,
0.00162334,
0.00310568
],
[
-0.00140408,
-0.00011654,
-0.00005217
],
[
-0.00231293,
0.00074681,
0.00030185
],
[
-0.0018687,
0.00267851,
0.00091346
],
[
-0.00142007,
0.00053162,
0.00219838
]
] | null |
[] | null | null | null | -17,661.167318 | null | 0.291785 | 3.032082 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:24:28 |
5811821881177339990083782439095818972344491154037255530322575376577165602159308162857968183929253602842214775752517967972342016814059143323228957023382448
|
PO_5811821881177339990083782
|
{"dihedrals": [127.0, 120.0, 143.0], "hash": "7474060422602671232550549748447438212514740807617089732830743278498416367531237939515515928700611995999969970901665377253269606134439064550240304282014988", "id": "MD_7474060422602671232550549"}
|
MD_7474060422602671232550549
| null |
[
"test_dih_beta120_923"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
9244160980739452495698756222314398634142478843093895544365617043043102239438169580027953225065970917893598657206105415606308905525389665109346045253679245
|
CO_9244160980739452495698756
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.54093918,
1.25531298,
1.8589461
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.72727761,
1.5866852,
2.5265447
],
[
-0.41108716,
1.17796227,
2.3765673
],
[
1.82824654,
1.20689857,
-0.18160511
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.85536715,
1.04227661,
-1.54476949
],
[
2.95511478,
1.51795695,
0.45248817
],
[
0.96755251,
1.17017525,
-2.01073095
],
[
2.66003982,
1.4479345,
-1.9998047
],
[
2.89036636,
1.68660267,
1.78053791
],
[
3.83321439,
1.93301369,
2.2664181
],
[
1.73854992,
1.76264069,
3.59717004
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33399481,
-1.15467151,
-0.43274966
],
[
-0.55882981,
-0.60633651,
-1.86569612
],
[
-2.12151551,
-1.20444317,
1.15103742
],
[
-2.74459912,
-1.75138378,
-1.10702348
],
[
-3.3033163,
-1.77366813,
1.61138093
],
[
-1.41037955,
-0.7846502,
1.85810944
],
[
-4.21266626,
-2.33169032,
0.71287735
],
[
-3.51613075,
-1.78853183,
2.67749927
],
[
-3.93135469,
-2.32185374,
-0.64878619
],
[
-5.13616977,
-2.77443083,
1.07730255
],
[
-4.63441991,
-2.75591507,
-1.35560369
],
[
-2.5257713,
-1.74106508,
-2.17336883
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12297788101339979364406085321248564608167078855640114667647294856329032573894140901159643798863176101169645524636279379585952171308113906908496824982100934
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00089663,
-0.00083596,
0.00138773
],
[
-1.00931448,
-0.284249,
-1.35845066
],
[
0.0015442,
-0.00012856,
0.00136401
],
[
-0.00079226,
-0.00486417,
-0.00236245
],
[
0.14561366,
0.22709188,
0.35030922
],
[
1.55133132,
2.13664493,
1.48240083
],
[
0.05463382,
-0.16365788,
-0.15341047
],
[
0.00223517,
0.00139638,
-0.00462326
],
[
0.10710701,
0.1320568,
0.00460689
],
[
0.00449608,
-0.00483879,
-0.00234393
],
[
-0.00084994,
0.00124863,
-0.00404248
],
[
-0.0023907,
0.0054186,
-0.00622506
],
[
-0.00037557,
-0.0028183,
0.00341776
],
[
-1.13584645,
-1.44446854,
0.36043675
],
[
0.46108825,
-0.60347403,
-0.80832572
],
[
-0.00300264,
0.00241862,
-0.00220447
],
[
0.0042202,
0.00074243,
0.00400662
],
[
-0.00085376,
0.00010982,
-0.00060462
],
[
-0.17507245,
-0.00553142,
0.11650751
],
[
-0.00009002,
0.0016732,
0.00210052
],
[
0.00066334,
0.00119777,
-0.00124852
],
[
-0.00078909,
0.00122162,
0.00200881
],
[
0.0007896,
0.00345093,
0.00380956
],
[
0.00036437,
0.00115461,
0.00220785
],
[
-0.00210934,
0.00045638,
0.00209525
],
[
-0.00025505,
-0.00076666,
0.00270879
],
[
-0.00144864,
-0.00064931,
0.00447354
]
] | null |
[] | null | null | null | -17,661.103791 | null | 0.327967 | 3.028101 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:40:52 |
6328706984533352294434057209269323738726390700957117439241775030346896997867881823478775325129356858555836582272087900466019499641753531720904003605529526
|
PO_6328706984533352294434057
|
{"dihedrals": [75.0, 120.0, 125.0], "hash": "5645961891085146457414279665174334343200799051376714311076749184901392103374196602275271362407032211432786477444298107714699271208069733026315246120113676", "id": "MD_5645961891085146457414279"}
|
MD_5645961891085146457414279
| null |
[
"test_dih_beta120_270"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
10575087979164578189166003187508700177361951938910053541137812385283698658232853329993642907908712797206599520139004737230540606912610451421224855640469063
|
CO_1057508797916457818916600
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.73655497,
0.26975481,
0.7118214
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.76514563,
0.75811321,
1.52976827
],
[
1.87195831,
-0.70374425,
0.25568917
],
[
0.57599367,
2.31593406,
1.10533161
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.49447864,
3.14143026,
0.86305475
],
[
1.54402425,
2.7791825,
1.88669093
],
[
-1.343204,
2.67206085,
0.57836086
],
[
-0.60305074,
3.88663935,
1.5349712
],
[
2.61889594,
2.00923329,
2.09095436
],
[
3.38967131,
2.43031084,
2.73433234
],
[
3.6543333,
0.16223485,
1.7083365
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.29857332,
-1.19094913,
-0.4381131
],
[
-0.54574584,
-0.57817967,
-1.86530032
],
[
-3.02848811,
-1.14798853,
-0.93945446
],
[
-1.83431377,
-1.71266197,
1.07287894
],
[
-4.20564109,
-1.63782004,
-0.37850203
],
[
-3.03387352,
-0.73591117,
-1.94688986
],
[
-4.19685177,
-2.16435098,
0.91040896
],
[
-5.1306887,
-1.61011233,
-0.94891111
],
[
-3.00856826,
-2.20146887,
1.63715328
],
[
-5.11494761,
-2.54841418,
1.34778988
],
[
-2.99711805,
-2.61514114,
2.64253719
],
[
-0.90551472,
-1.73896204,
1.6407993
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
904761325531375858474115004622937129779480438517081715745433830077142343487245358090973576897447736230557079226080001140564316288693741386707511328150074
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00219433,
0.00356002,
0.00022117
],
[
-0.57603309,
-0.28022473,
-0.90887961
],
[
0.00129947,
0.00018154,
-0.00037171
],
[
-0.00412817,
0.00283246,
-0.00378742
],
[
-0.23022105,
0.30559614,
0.1855038
],
[
2.30863485,
1.58015993,
1.56258929
],
[
-0.23691862,
-0.0478594,
-0.11892328
],
[
-0.00516251,
0.00063265,
0.00151913
],
[
0.00838698,
0.09606211,
0.00984823
],
[
0.00127473,
-0.00033769,
-0.00330704
],
[
-0.00457996,
0.00052231,
0.00195166
],
[
-0.00901872,
-0.00248281,
0.00115343
],
[
0.00266935,
-0.00023948,
-0.00401058
],
[
-1.7056303,
-1.4201589,
-0.44782569
],
[
0.57920386,
-0.17841288,
-0.39647555
],
[
-0.00224722,
-0.00020106,
-0.00137658
],
[
0.00231846,
0.00101528,
-0.00234134
],
[
-0.00172477,
0.00002912,
-0.00123491
],
[
-0.11974774,
-0.05538982,
0.13165111
],
[
-0.00178461,
-0.00064646,
-0.00032288
],
[
0.00031458,
0.00050409,
-0.00044535
],
[
-0.00430635,
-0.00081851,
-0.00161138
],
[
-0.0016377,
0.00032792,
-0.00363023
],
[
-0.00019854,
-0.00105557,
0.00133823
],
[
-0.00171218,
-0.00145716,
0.00090385
],
[
-0.00079715,
-0.00099914,
-0.0010546
],
[
-0.00044793,
-0.00113995,
-0.00108176
]
] | null |
[] | null | null | null | -17,661.078838 | null | 0.309249 | 3.204432 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:38:36 |
6737490495225916070999663581275761215892651879216954226841422056455231218693207063679547364313302627481777166660348094176791571980666202268372412959500182
|
PO_6737490495225916070999663
|
{"dihedrals": [187.0, 120.0, 275.0], "hash": "2138640816623610953720976647443037173724413157908217327889722935239244561688939026485457759488325450920268762691267581989375746942031240467182507776193987", "id": "MD_2138640816623610953720976"}
|
MD_2138640816623610953720976
| null |
[
"test_dih_beta120_1695"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
550750062408950402523642469041558854695404826471468898156300260439548533266449262132283437876254465462793030458035930389951022068965316926309319362708544
|
CO_5507500624089504025236424
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.50612287,
1.59072365,
1.75663866
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.70010729,
1.87241194,
2.43357872
],
[
-0.47144396,
1.79067334,
2.18531834
],
[
1.86890171,
0.78109661,
-0.06997578
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.92937142,
0.24279503,
-1.33196939
],
[
2.9989399,
1.04035212,
0.57865981
],
[
1.11149593,
0.39852287,
-1.90513735
],
[
2.8164816,
0.38723942,
-1.79407498
],
[
2.8983381,
1.56919038,
1.80721109
],
[
3.8442006,
1.7687661,
2.30818584
],
[
1.69112308,
2.31121075,
3.42597842
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30819007,
-1.18455921,
-0.43654474
],
[
-0.57264972,
-0.60318506,
-1.86673121
],
[
-2.9369771,
-0.38846437,
0.11833719
],
[
-1.9342431,
-2.56415091,
-0.08124901
],
[
-4.11010231,
-0.97903679,
0.58085676
],
[
-2.86423632,
0.69049456,
0.02290812
],
[
-4.19956742,
-2.36258654,
0.71292224
],
[
-4.96108733,
-0.35344245,
0.83961132
],
[
-3.10583275,
-3.15725351,
0.38085134
],
[
-5.11698776,
-2.81871557,
1.07643703
],
[
-3.16248974,
-4.23792848,
0.48721796
],
[
-1.07838831,
-3.18855696,
-0.33493834
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1229587951968403798331473020663921888436809309168235817185970217298639471866401785771606068915534350565084995793026909996893707096978779727745038460761259
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00166861,
-0.00153994,
0.00121283
],
[
-1.05706497,
-0.76154955,
-1.41771831
],
[
0.00013662,
-0.00190887,
0.0009695
],
[
-0.00224817,
-0.00419943,
-0.00026278
],
[
0.14822321,
0.51385736,
0.54215484
],
[
1.78325587,
2.17876027,
1.20624982
],
[
0.48097187,
-0.00636589,
-0.41031849
],
[
-0.00015424,
-0.00046482,
-0.00296533
],
[
0.36171001,
0.21569655,
-0.07909202
],
[
-0.00142,
-0.00311686,
0.00157784
],
[
-0.00208696,
-0.0014541,
-0.00286962
],
[
-0.00287887,
0.00007847,
-0.00612641
],
[
-0.00163205,
-0.00478057,
0.00416798
],
[
-1.96688547,
-1.48322161,
0.54134128
],
[
0.3723425,
-0.51071979,
-0.43494113
],
[
-0.00077983,
0.00162534,
-0.00088433
],
[
0.00307867,
-0.00076244,
-0.00150782
],
[
-0.0005248,
0.00154205,
0.00103145
],
[
-0.1097037,
-0.13980457,
0.04740667
],
[
-0.00102382,
0.00045261,
0.00172146
],
[
0.00120717,
0.00003966,
0.00047085
],
[
-0.00250774,
0.00198985,
0.00212287
],
[
0.00018555,
0.00391126,
0.00199597
],
[
-0.00032289,
-0.00058665,
0.00132549
],
[
-0.0012239,
0.00010094,
0.0020435
],
[
-0.0005528,
0.00113879,
0.00054151
],
[
-0.00176987,
0.00128194,
0.00035239
]
] | null |
[] | null | null | null | -17,660.944217 | null | 0.383112 | 3.063011 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:50:37 |
5125313034892853009967431154806777210035554829375470619278161613608755246430017582862107039635808492623312641999702416822336297872555346084985072465888517
|
PO_5125313034892853009967431
|
{"dihedrals": [55.0, 120.0, 203.0], "hash": "11893212804800428813888943299159806675596505748923883715515070328896405479377431892849815602524881630567504392818612101203760992929922905705845199137401790", "id": "MD_1189321280480042881388894"}
|
MD_1189321280480042881388894
| null |
[
"test_dih_beta120_33"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
8764234437031406503713545775817978109061686550153669124167893689550667303384819897697235673793334461297396635720014485861406594926349987574050732284802778
|
CO_8764234437031406503713545
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.61637327,
0.94934886,
1.87481468
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.7975416,
1.29600352,
2.54380316
],
[
-0.26925448,
0.61183349,
2.40658217
],
[
1.76008653,
1.46401836,
-0.18899334
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.72861863,
1.52568282,
-1.56058377
],
[
2.88054646,
1.7954639,
0.44699941
],
[
0.8069883,
1.61681277,
-1.96553543
],
[
2.45692975,
2.08989899,
-1.97325501
],
[
2.88296194,
1.70096474,
1.78373345
],
[
3.81916708,
1.97362703,
2.26872271
],
[
1.86604761,
1.24573579,
3.62553516
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.3303949,
-1.15779861,
-0.42803691
],
[
-0.55274213,
-0.60200567,
-1.86603319
],
[
-2.60513408,
-0.54007633,
0.75706368
],
[
-2.28700758,
-2.39597028,
-0.72823101
],
[
-3.7841522,
-1.12211609,
1.21977577
],
[
-2.29361902,
0.42946703,
1.13104269
],
[
-4.21503178,
-2.3440754,
0.71405954
],
[
-4.37390276,
-0.6087687,
1.97549095
],
[
-3.46081959,
-2.98233107,
-0.26792239
],
[
-5.13691355,
-2.79266811,
1.07541643
],
[
-3.7907607,
-3.93297553,
-0.67990805
],
[
-1.70590682,
-2.89679221,
-1.50232296
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2411127251680071197431819961410986459251641769847006791925173340164584377050187679817185449259088305662149976065044398348862046773943944918035114678717818
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00169535,
0.00032172,
0.00031384
],
[
-0.92992642,
-0.38074012,
-1.24239667
],
[
0.00044249,
0.00080889,
0.0006229
],
[
-0.00246934,
-0.00139413,
-0.00210345
],
[
0.06627113,
0.19920629,
0.29366458
],
[
1.73894168,
2.00345962,
1.22451213
],
[
0.0352673,
-0.09432504,
-0.12315413
],
[
-0.00120785,
0.00161625,
-0.00265387
],
[
0.07492698,
0.07596521,
0.02003176
],
[
-0.00129205,
-0.00356556,
0.00018981
],
[
-0.00232439,
0.00170948,
-0.00333654
],
[
-0.00490885,
0.00429356,
-0.00468482
],
[
-0.00144399,
-0.00107171,
0.00165123
],
[
-1.16380649,
-1.07426728,
0.35244111
],
[
0.23958204,
-0.47687893,
-0.52256461
],
[
0.00072482,
0.00022799,
-0.00034654
],
[
0.00475442,
0.00018679,
-0.00095974
],
[
-0.00078941,
0.00045083,
0.00187491
],
[
-0.05353901,
-0.2529824,
-0.01104091
],
[
-0.00003302,
-0.00215175,
0.00274301
],
[
0.00061018,
-0.00188845,
0.00199528
],
[
-0.000864,
0.00005992,
0.0048616
],
[
0.00250051,
0.00062369,
0.00523643
],
[
-0.00016678,
-0.00172698,
0.00055406
],
[
-0.00076167,
-0.00121408,
0.0018195
],
[
-0.00082655,
0.00152034,
-0.00008982
],
[
-0.00135708,
0.00175586,
0.00081893
]
] | null |
[] | null | null | null | -17,661.157995 | null | 0.290303 | 2.921848 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:56:18 |
10192354237554726350984536977866460742869667006853250953095493571789348804468412787617448271546419938372391077274560708390422670718171811619342079656514098
|
PO_1019235423755472635098453
|
{"dihedrals": [87.0, 120.0, 167.0], "hash": "10227583372123511563300476405722207868087393000376645226387811457762449535271888421899420555116517864418319500482116427655570182509146923228103395292815949", "id": "MD_1022758337212351156330047"}
|
MD_1022758337212351156330047
| null |
[
"test_dih_beta120_427"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
7277513932340072605275959861582101567201214021182969989926776364783791330388730360312094923285518153102535907874495649472104111987486889755124132515119315
|
CO_7277513932340072605275959
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.57139061,
0.17076229,
0.97782164
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.61747024,
0.6655357,
1.76914568
],
[
1.55305417,
-0.89237318,
0.77011476
],
[
0.7108121,
2.39328961,
0.88934303
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.24033923,
3.28458339,
0.45695478
],
[
1.69374038,
2.86431533,
1.64647423
],
[
-1.12921629,
2.87525682,
0.20388892
],
[
-0.28186119,
4.13808321,
0.99388367
],
[
2.63613974,
2.01215184,
2.06570038
],
[
3.42917557,
2.44267431,
2.67480672
],
[
3.38716695,
-0.00256038,
2.14169644
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31080148,
-1.19347282,
-0.47765484
],
[
-0.5674188,
-0.56059471,
-1.86588931
],
[
-3.03684767,
-0.46663937,
-0.2214241
],
[
-1.81910574,
-2.48475831,
0.2749131
],
[
-4.19993746,
-1.05578496,
0.26260252
],
[
-3.05441647,
0.55135031,
-0.60229773
],
[
-4.17693697,
-2.36080794,
0.75338121
],
[
-5.13199637,
-0.49607278,
0.25481034
],
[
-2.98406221,
-3.07636233,
0.76010497
],
[
-5.08901723,
-2.81626035,
1.13062527
],
[
-2.95847765,
-4.09246273,
1.14614843
],
[
-0.88495767,
-3.04410492,
0.2832571
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9993717428777448339162540226001502667391419112174437994159636956176146510143329855400630131331736049234649404593112469350767425295713937572324186678372526
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00112047,
0.00273689,
0.00212026
],
[
-0.79353524,
-0.39153324,
-0.55720999
],
[
-0.00002437,
-0.0011899,
0.00125649
],
[
-0.00293591,
0.00190829,
-0.00281942
],
[
-0.1317621,
0.31584874,
0.07557964
],
[
2.55386169,
1.63829773,
1.40991041
],
[
-0.2448359,
-0.00859196,
-0.19583262
],
[
-0.00378189,
0.00200208,
-0.0012869
],
[
0.03856787,
0.11995079,
0.0092358
],
[
0.00072215,
-0.00143003,
-0.00224339
],
[
-0.00260993,
0.00237815,
-0.00056892
],
[
-0.00739196,
-0.00050378,
-0.00247023
],
[
-0.00051738,
-0.00212833,
0.00091114
],
[
-1.9070592,
-0.97289622,
-0.43129062
],
[
0.73241829,
-0.67573547,
-0.39406951
],
[
-0.00287603,
0.00054449,
-0.00012782
],
[
0.00451282,
-0.00065142,
-0.00257428
],
[
-0.00095043,
0.0018085,
0.00118517
],
[
-0.22390475,
-0.04099533,
0.07759355
],
[
-0.00167168,
0.00221381,
0.0021997
],
[
0.00125485,
0.00134136,
0.00084877
],
[
-0.00374752,
0.00139332,
0.00240262
],
[
-0.0005257,
0.00467308,
0.0026095
],
[
-0.00037134,
-0.00060169,
0.00124632
],
[
-0.00115502,
0.00048204,
0.00319124
],
[
-0.00125411,
0.00083076,
0.00090615
],
[
-0.0015477,
-0.00015266,
-0.00070306
]
] | null |
[] | null | null | null | -17,661.048727 | null | 0.323822 | 3.345755 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:10:41 |
6805797276747023439836728860255288788469039629604387413086842827621381627277830475025686703777381769025708535209569874934586274364403449669547670503175894
|
PO_6805797276747023439836728
|
{"dihedrals": [175.0, 120.0, 221.0], "hash": "6137874604031706829268503107771361104579579079309465229077464279033510512807568728673030484292304724960856138847756362179298149518337872157120042897180589", "id": "MD_6137874604031706829268503"}
|
MD_6137874604031706829268503
| null |
[
"test_dih_beta120_1536"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
1192160101855014478468166069197294186316490486185717218384759353379653878770785250518492039597082736561799788698425209363025277550071881917239986248666866
|
CO_1192160101855014478468166
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.94103107,
0.37826422,
1.66199617
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.08487101,
0.79835137,
2.35314147
],
[
0.32366192,
-0.44333513,
2.0183652
],
[
1.39694374,
2.11848945,
0.05320513
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.04913432,
2.7589278,
-1.11080534
],
[
2.47514707,
2.52448794,
0.71751373
],
[
0.07803249,
2.66964911,
-1.37666911
],
[
1.45964403,
3.67428266,
-1.22234906
],
[
2.8042988,
1.86243263,
1.83514323
],
[
3.70079931,
2.21722566,
2.34151107
],
[
2.39757211,
0.30996526,
3.27031751
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32427045,
-1.16511466,
-0.43089259
],
[
-0.54443049,
-0.58001829,
-1.86669023
],
[
-3.05323176,
-0.49982083,
-0.30026215
],
[
-1.79307088,
-2.4348948,
0.38990531
],
[
-4.20938016,
-1.07598778,
0.21406744
],
[
-3.08546535,
0.48579761,
-0.75779135
],
[
-4.16227755,
-2.33330295,
0.81663773
],
[
-5.15465731,
-0.54315786,
0.14563263
],
[
-2.95217575,
-3.0130859,
0.90647762
],
[
-5.06947755,
-2.77829549,
1.21752791
],
[
-2.90851473,
-3.99081225,
1.38029301
],
[
-0.84485902,
-2.96564879,
0.45966537
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6951487962837575542858179033724560256898037507996841232400813179421484683738088491872858896028104400749798041403597938324554708063075484571451987665574135
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00050153,
0.00164173,
0.00067387
],
[
-1.13149897,
-0.14526304,
-1.02988666
],
[
-0.00043919,
0.00094096,
0.00203311
],
[
-0.00259505,
-0.00037919,
-0.0030324
],
[
-0.02784383,
0.02847087,
0.21869827
],
[
1.9651163,
1.91154667,
1.27384195
],
[
-0.01162058,
0.05860065,
-0.1020057
],
[
-0.00229221,
0.00180008,
-0.00111123
],
[
0.11544326,
0.02161245,
-0.01263548
],
[
0.00004106,
-0.00341216,
-0.00120538
],
[
-0.00380053,
0.00175119,
-0.0022499
],
[
-0.00702335,
0.00315933,
-0.00247912
],
[
-0.00262413,
-0.00025863,
0.00249432
],
[
-1.41677428,
-1.16742807,
-0.05458225
],
[
0.79093208,
-0.66652368,
-0.35050926
],
[
0.00090338,
0.00047515,
-0.00257047
],
[
0.0012102,
0.00067435,
-0.00159176
],
[
-0.00103301,
0.00174702,
0.00098439
],
[
-0.2546472,
-0.05775066,
0.05508064
],
[
-0.00214257,
0.00113795,
0.00189576
],
[
0.00024221,
0.00064433,
0.00123415
],
[
-0.00344649,
0.00139772,
0.0014685
],
[
-0.00066635,
0.00401466,
0.00162512
],
[
-0.00086504,
-0.00025354,
0.00127533
],
[
-0.00134205,
0.00014272,
0.00268524
],
[
-0.00140433,
0.0011406,
0.00039201
],
[
-0.00233086,
0.00037058,
-0.00052306
]
] | null |
[] | null | null | null | -17,661.149074 | null | 0.306454 | 3.022973 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:13:46 |
11883197232509493401231549075140849338644625069104151534869388429340866034140329060828832066187098119796220128290888954680151287654286851164902030829873189
|
PO_1188319723250949340123154
|
{"dihedrals": [123.0, 120.0, 227.0], "hash": "4610616050766338122420431772568141359400725924205651688131349667983819264668447717477341943036776260114650403861796025911370072046221313486844523302090653", "id": "MD_4610616050766338122420431"}
|
MD_4610616050766338122420431
| null |
[
"test_dih_beta120_887"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
11521445458686497670614949321153765872131759749238704750808135058739927125276726345343499086379538688242757559436669571505706317515049339087576900017315702
|
CO_1152144545868649767061494
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.86758663,
0.49327105,
0.38962725
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.88049087,
0.9456814,
1.24601269
],
[
2.08900281,
-0.26538067,
-0.35516427
],
[
0.40327984,
2.07909857,
1.43623967
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.82086018,
2.69961953,
1.48611949
],
[
1.36058137,
2.50407534,
2.25262655
],
[
-1.59298604,
2.15631193,
1.12510495
],
[
-0.99590139,
3.20231608,
2.34367058
],
[
2.57129555,
1.94039837,
2.153522
],
[
3.32515093,
2.31870072,
2.84194279
],
[
3.8811127,
0.52954076,
1.19128234
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30182709,
-1.1834805,
-0.41536789
],
[
-0.53066748,
-0.58652114,
-1.86595633
],
[
-3.07247593,
-0.5581757,
-0.41036858
],
[
-1.77374152,
-2.37413692,
0.50091093
],
[
-4.22864921,
-1.1275306,
0.11219996
],
[
-3.12266817,
0.37274695,
-0.97145356
],
[
-4.16119087,
-2.32213549,
0.8294562
],
[
-5.18905034,
-0.64248845,
-0.04414059
],
[
-2.93298107,
-2.94533317,
1.02455502
],
[
-5.06764439,
-2.76459855,
1.23467126
],
[
-2.87536187,
-3.87451043,
1.58625379
],
[
-0.81195349,
-2.85916552,
0.65658838
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4639700304939513664608177510971702236144147294010850828047271838125250046507157737891807989074445845400118117262896686714746564616229772609058590496978545
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00093324,
-0.00027488,
-0.00265452
],
[
-0.90994159,
-0.00737195,
-1.08334965
],
[
0.00181485,
0.00173923,
0.0008741
],
[
-0.00473411,
0.00149985,
-0.00233783
],
[
-0.10463465,
0.05913617,
0.1373524
],
[
2.208095,
1.65798101,
1.41963157
],
[
-0.15346142,
-0.01278597,
-0.00856001
],
[
-0.00348078,
0.00155022,
0.00457891
],
[
0.00798691,
0.05077664,
0.03263328
],
[
0.00001064,
0.00648161,
0.00060965
],
[
-0.00474746,
-0.00170048,
0.00042725
],
[
-0.00590527,
-0.0023943,
0.00334702
],
[
0.0039099,
0.00049758,
-0.00424406
],
[
-1.47727708,
-1.23750172,
-0.15940335
],
[
0.7175274,
-0.51922501,
-0.40999735
],
[
-0.00328068,
0.00149129,
-0.00535209
],
[
0.00050015,
0.00171368,
0.00499849
],
[
0.00060503,
0.0003998,
0.00150336
],
[
-0.26242513,
-0.01894038,
0.06102031
],
[
-0.00086343,
0.00236164,
0.00199197
],
[
0.00105522,
0.00083069,
0.00176691
],
[
-0.00132093,
0.0024367,
0.00150912
],
[
-0.0011433,
0.0055464,
0.00210431
],
[
-0.00066117,
0.00206716,
0.00009605
],
[
-0.00226698,
0.00113756,
0.0032957
],
[
-0.00179062,
0.00147808,
-0.0000775
],
[
-0.00450371,
0.00106937,
-0.00176406
]
] | null |
[] | null | null | null | -17,661.137303 | null | 0.30297 | 3.104825 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:19:57 |
777425676148592646049802228902410686954150368244147611856818571015794423683433639371429022771118446375196869386782018640908377019425305664200691638280101
|
PO_7774256761485926460498022
|
{"dihedrals": [207.0, 120.0, 233.0], "hash": "5127737524845081586174190645256311255094210530083372980719803169312221134892056386248308512483243068746064195891342807889988285962290436755408297457763028", "id": "MD_5127737524845081586174190"}
|
MD_5127737524845081586174190
| null |
[
"test_dih_beta120_1938"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
5787615907228194782336180168678252244376675969925377331161044637039589238976565454312938660087177514953133490785027214191170136279343640502845617238907309
|
CO_5787615907228194782336180
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.52530327,
0.15955076,
1.04520568
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.57956173,
0.65441343,
1.8258273
],
[
1.46356149,
-0.91227852,
0.89509232
],
[
0.75970723,
2.40736742,
0.81651047
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.14825141,
3.31027776,
0.32010632
],
[
1.75043391,
2.8791222,
1.56345948
],
[
-1.04913711,
2.92302975,
0.07487803
],
[
-0.16069665,
4.19525047,
0.80481417
],
[
2.65029047,
2.01414389,
2.04536625
],
[
3.45212474,
2.44588223,
2.64195555
],
[
3.31505136,
-0.02232386,
2.24851009
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32082754,
-1.18018854,
-0.47791998
],
[
-0.57233612,
-0.56508198,
-1.86553617
],
[
-2.98870589,
-1.2848862,
-0.99333274
],
[
-1.86980548,
-1.5969199,
1.11449031
],
[
-4.16390848,
-1.7955027,
-0.44554369
],
[
-2.96512719,
-0.96526853,
-2.03355518
],
[
-4.19103854,
-2.20701892,
0.88360802
],
[
-5.05807203,
-1.87468511,
-1.0587693
],
[
-3.0411967,
-2.10613547,
1.66520103
],
[
-5.10634865,
-2.60886443,
1.31072629
],
[
-3.05787616,
-2.42980933,
2.70301027
],
[
-0.97350211,
-1.51540206,
1.72736407
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8757629726715026563184244719599764562390182311362140501905362756945334292003929731253946055216362752734360361397995621333392897941794501971039850634972670
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00066481,
0.00217864,
0.00237554
],
[
-0.8247567,
-0.42013589,
-0.55646423
],
[
-0.00080619,
-0.00077154,
0.00232394
],
[
-0.00370359,
0.00141976,
-0.00215573
],
[
-0.1322091,
0.36685247,
0.05431056
],
[
2.41588964,
1.61958721,
1.53993452
],
[
-0.21340998,
-0.04639076,
-0.17896895
],
[
-0.00345241,
0.00190824,
-0.00085129
],
[
0.03517557,
0.11575735,
-0.01245718
],
[
0.00000186,
-0.00187089,
-0.00056495
],
[
-0.00301993,
0.00178648,
-0.00009542
],
[
-0.00698999,
-0.00008592,
-0.00156012
],
[
-0.00152045,
-0.00237135,
0.00258544
],
[
-1.79268834,
-1.27051054,
-0.66300319
],
[
0.69886219,
-0.31543877,
-0.35067464
],
[
-0.0031734,
0.00021462,
0.00147496
],
[
0.00486206,
-0.00058337,
-0.00198984
],
[
-0.00176977,
0.00021773,
-0.00091136
],
[
-0.15685968,
-0.05566094,
0.16778034
],
[
-0.00183423,
0.00074162,
0.0004726
],
[
0.00015984,
0.00019494,
-0.00018607
],
[
-0.00416359,
0.00071898,
-0.00078672
],
[
-0.00189707,
0.0017921,
-0.0023498
],
[
-0.00033174,
0.00024814,
0.00177662
],
[
-0.00209725,
0.00110848,
0.00195953
],
[
-0.00086491,
0.00114377,
-0.00026192
],
[
-0.00006763,
-0.00205057,
-0.00171265
]
] | null |
[] | null | null | null | -17,661.075657 | null | 0.318673 | 3.291046 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:59:00 |
12817165830713048206648340462130506076961195436248752824345918575398368504737167551677312476643133068436058305160002205231358399054021624533397757169533383
|
PO_1281716583071304820664834
|
{"dihedrals": [171.0, 120.0, 281.0], "hash": "2675306479201577060479261999554245353325702791865939262025614193234756961432123578036608167796898411524175026874754553141607613283304949190612179570841542", "id": "MD_2675306479201577060479261"}
|
MD_2675306479201577060479261
| null |
[
"test_dih_beta120_1496"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
7965769902558612620787270003757691883835887205756417208330609537903070221944405071507024655063947553410940567967461647815341818639226861634945834034236481
|
CO_7965769902558612620787270
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.16938757,
0.22156467,
1.45943938
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.29087769,
0.67718761,
2.16481459
],
[
0.76565584,
-0.76617885,
1.66073934
],
[
1.18672418,
2.30466667,
0.26924717
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.65465844,
3.11131921,
-0.70659644
],
[
2.24254293,
2.74424536,
0.94617821
],
[
-0.30988135,
2.92177529,
-0.94203026
],
[
0.91074429,
4.0843783,
-0.62742993
],
[
2.78007512,
1.93556699,
1.86794063
],
[
3.65149147,
2.32899932,
2.3889966
],
[
2.76161562,
0.05807823,
2.92148608
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.34018377,
-1.15347373,
-0.45588411
],
[
-0.57119984,
-0.58060414,
-1.86496784
],
[
-2.02197882,
-1.45082548,
1.14291855
],
[
-2.89903538,
-1.40161548,
-1.09209625
],
[
-3.23684309,
-1.94390926,
1.60609877
],
[
-1.22077685,
-1.26491563,
1.8535268
],
[
-4.28856552,
-2.16957468,
0.71945852
],
[
-3.3650204,
-2.15225544,
2.66537172
],
[
-4.11884506,
-1.89467771,
-0.63282436
],
[
-5.23688923,
-2.55500463,
1.08522729
],
[
-4.93458029,
-2.06165362,
-1.33194046
],
[
-2.76907969,
-1.18521651,
-2.15101577
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5840124449818571147359139020000856512416852421385538286145454435567610979513481429678111604080015198764659871094484081351906362415283513511328083881266582
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00063598,
0.00261987,
0.00167351
],
[
-0.9488868,
-0.25034584,
-0.88811953
],
[
-0.00098013,
0.00112111,
0.00381861
],
[
-0.00450285,
0.0017434,
-0.00190516
],
[
-0.0598011,
0.19802739,
0.10507156
],
[
2.15807035,
1.75795803,
1.4442851
],
[
-0.12822037,
0.02974298,
-0.09564983
],
[
-0.00281343,
0.00244742,
-0.00132226
],
[
0.0978744,
0.06210886,
-0.03815633
],
[
0.00107519,
-0.00323854,
-0.00287223
],
[
-0.00413737,
0.00373271,
-0.00074358
],
[
-0.00804801,
0.00243232,
-0.00118257
],
[
-0.00296453,
0.00065212,
0.00437372
],
[
-1.30460626,
-1.39952017,
0.07544978
],
[
0.30078302,
-0.30532265,
-0.63543308
],
[
-0.00004833,
0.00006949,
-0.00084289
],
[
0.00279096,
0.00024648,
-0.00090933
],
[
-0.00018249,
-0.00023504,
0.001572
],
[
-0.09068091,
-0.10286346,
0.01705009
],
[
-0.00093892,
-0.00041827,
0.00299192
],
[
0.00099003,
-0.00052606,
-0.00141012
],
[
-0.0016589,
-0.0003177,
0.00339784
],
[
0.00099574,
0.00058345,
0.00367638
],
[
-0.00149817,
0.0005157,
0.00030304
],
[
-0.00127656,
0.00064641,
0.0011395
],
[
-0.00116192,
0.00031114,
0.0019837
],
[
-0.00080861,
-0.00217115,
0.00176016
]
] | null |
[] | null | null | null | -17,661.105731 | null | 0.291207 | 3.135864 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:25:20 |
12800749135896704560306449889311088655284365967756161389758958996126082570527296113851626409476636929092909437003040131498415902231036181653259662880725802
|
PO_1280074913589670456030644
|
{"dihedrals": [139.0, 120.0, 107.0], "hash": "6432400654147512881689037031472523117723301630015287682441418309082442466668952727078567906651711490939135118379833619601771502528416734804922574849425019", "id": "MD_6432400654147512881689037"}
|
MD_6432400654147512881689037
| null |
[
"test_dih_beta120_1067"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
3808245352714026065097169243654856221975232101474039474994708671168504696109392700082404794369041057433707341940130002760324006349459681795601844758464795
|
CO_3808245352714026065097169
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.66516441,
0.81296631,
1.85759194
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.83999339,
1.17483247,
2.52981496
],
[
-0.18564903,
0.36928113,
2.36832588
],
[
1.69803446,
1.6291503,
-0.16858434
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.61282409,
1.83641285,
-1.52351404
],
[
2.81067682,
1.97882466,
0.47196556
],
[
0.6730036,
1.89556161,
-1.89084476
],
[
2.27898819,
2.50078835,
-1.88935686
],
[
2.86595201,
1.74069373,
1.78971291
],
[
3.79554822,
2.03139443,
2.2771417
],
[
1.94755915,
1.02062081,
3.59854989
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33160347,
-1.15660049,
-0.43167026
],
[
-0.55310586,
-0.5889035,
-1.86606086
],
[
-1.85078444,
-2.00377005,
0.90923877
],
[
-3.04362758,
-0.8439759,
-0.82959393
],
[
-3.05692355,
-2.47894028,
1.42040383
],
[
-0.91075961,
-2.28034986,
1.38469798
],
[
-4.25760257,
-2.13395784,
0.80636368
],
[
-3.05865852,
-3.12447589,
2.29522278
],
[
-4.25000883,
-1.31411518,
-0.32068777
],
[
-5.19878173,
-2.50704104,
1.20228131
],
[
-5.18571875,
-1.04639245,
-0.8055178
],
[
-3.03548776,
-0.20365676,
-1.70968295
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3747583230120796082702391955094256468942571920049120701446469262201138802091458758051696486294752003192729836769961662771846950176467339252248322723339634
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00186419,
0.00056999,
0.0000153
],
[
-1.05149869,
-0.2723255,
-1.21821826
],
[
0.00030541,
0.00052575,
0.00117906
],
[
-0.00231111,
-0.00197441,
-0.00301994
],
[
0.03818818,
0.11193706,
0.29638074
],
[
1.52162248,
2.08074382,
1.42756635
],
[
0.05362596,
-0.05306911,
-0.12449431
],
[
-0.00200451,
0.00226051,
-0.0024518
],
[
0.07342052,
0.04115743,
0.03436081
],
[
-0.00088992,
-0.00461616,
-0.00011078
],
[
-0.00274428,
0.00213686,
-0.0034171
],
[
-0.00639898,
0.00563995,
-0.00468993
],
[
-0.00158719,
-0.00135151,
0.00169874
],
[
-1.02198812,
-1.64602902,
0.05762247
],
[
0.55972315,
-0.23918157,
-0.52587068
],
[
0.0017929,
0.00038348,
-0.00214806
],
[
0.0021993,
0.00146679,
-0.00168438
],
[
0.00033924,
-0.00056137,
0.00206768
],
[
-0.16425165,
-0.0252744,
0.04910372
],
[
-0.00102091,
0.00075504,
0.00231234
],
[
0.000788,
0.00179115,
-0.00017588
],
[
-0.00017987,
-0.00127472,
0.00516934
],
[
0.0028168,
0.00056865,
0.00440275
],
[
-0.00120033,
0.00039551,
0.00077132
],
[
-0.00154165,
0.00036192,
0.00212264
],
[
0.0009204,
-0.00130211,
0.00135031
],
[
0.00001069,
-0.00373403,
0.00015755
]
] | null |
[] | null | null | null | -17,661.146601 | null | 0.300634 | 2.946655 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:46:32 |
12801166194690115414302009874367054956854925962564918318495677139541238940410863083899477361211156110942030372885629504490382943166315876341886275422307839
|
PO_1280116619469011541430200
|
{"dihedrals": [95.0, 120.0, 77.0], "hash": "4720262235633835498375537285316070710011813871327551018572440184190978282695332552174400708576097703553082398365880528906890255766201184687740718869073052", "id": "MD_4720262235633835498375537"}
|
MD_4720262235633835498375537
| null |
[
"test_dih_beta120_512"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
12943718809242617097206373244485183631905590584232351980763257278257608305336844685905857142329074999231289415567074992057443511549533835942852450551695846
|
CO_1294371880924261709720637
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91635009,
0.76815412,
0.1801883
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91930885,
1.17460313,
1.06986001
],
[
2.1604517,
0.25618559,
-0.7474882
],
[
0.31288111,
1.73351268,
1.69666185
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99298801,
2.05256344,
1.97766984
],
[
1.26486604,
2.11555706,
2.54224945
],
[
-1.68453484,
1.47535433,
1.51910075
],
[
-1.16899988,
2.27503806,
2.94642916
],
[
2.53569915,
1.83750144,
2.22256292
],
[
3.28284755,
2.16838569,
2.9423082
],
[
3.96612474,
0.97986829,
0.86084057
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31895557,
-1.17060001,
-0.42429103
],
[
-0.55230354,
-0.59758104,
-1.86579182
],
[
-2.8980175,
-0.38624397,
0.22495686
],
[
-2.03750399,
-2.55601347,
-0.31500315
],
[
-4.09480752,
-0.96817981,
0.63803284
],
[
-2.80666154,
0.69508134,
0.19704716
],
[
-4.26218894,
-2.34826874,
0.58572328
],
[
-4.90658355,
-0.33470862,
0.98710255
],
[
-3.22982687,
-3.14361982,
0.09498821
],
[
-5.19642664,
-2.79978998,
0.90921009
],
[
-3.35432444,
-4.22160049,
0.02760083
],
[
-1.23500915,
-3.18533995,
-0.69878013
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7864116695159065770721645359369261647898501851990881070022499939651155641972054130613756790725634042414069860532649831957540138094241098972277398488939292
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00065811,
0.00173837,
0.00106743
],
[
-1.19768969,
-0.00223346,
-0.89483054
],
[
0.00099124,
-0.00062957,
0.00040287
],
[
-0.00225993,
-0.00004146,
-0.00162268
],
[
0.02199171,
0.01337117,
0.02802335
],
[
2.29422437,
1.59681896,
1.08482982
],
[
-0.04909297,
0.03827295,
0.05272033
],
[
-0.0027029,
-0.00169034,
0.00112415
],
[
0.0740561,
0.06357768,
0.18331244
],
[
0.00044848,
0.00064309,
-0.00279847
],
[
-0.00379242,
-0.00255081,
0.00151433
],
[
-0.00591388,
-0.00532486,
0.00119252
],
[
0.00072103,
-0.00022804,
-0.00187064
],
[
-1.25864121,
-0.96100865,
0.24259772
],
[
0.07223515,
-0.50258055,
-0.94997502
],
[
0.00106568,
0.0002962,
-0.00209219
],
[
0.00212829,
0.00127012,
-0.00110696
],
[
-0.00227885,
0.00060318,
-0.00103306
],
[
0.06436148,
-0.24416928,
0.24900359
],
[
-0.00190703,
-0.00019789,
0.00054902
],
[
-0.00055623,
-0.00058766,
0.0019216
],
[
-0.00223928,
0.00118092,
0.00368971
],
[
-0.00148384,
0.00330244,
-0.00077858
],
[
-0.00013921,
-0.00114207,
0.0016657
],
[
-0.00178959,
-0.00034565,
0.00051127
],
[
-0.00082109,
0.00078534,
0.00156512
],
[
-0.00157352,
0.0008699,
0.0004172
]
] | null |
[] | null | null | null | -17,661.110373 | null | 0.292944 | 2.998358 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:45:19 |
6698861698711696667137669224587233519795788440892879962764437912864342833161007632460451194353746234809515093643129121011777262617734167791734160142414425
|
PO_6698861698711696667137669
|
{"dihedrals": [227.0, 120.0, 191.0], "hash": "3613497597955879398790929144278957975332264859996537711901692599034864773739552365331438464966756769270083990635739332270745986340690545520045570018489398", "id": "MD_3613497597955879398790929"}
|
MD_3613497597955879398790929
| null |
[
"test_dih_beta120_2181"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
906460288941612255635643564675025708482954180876683163059477423407962737742174084017693822247120694666361973803761910358918056430538243669947374408327224
|
CO_9064602889416122556356435
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.98343169,
0.33604571,
1.62368335
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.12028484,
0.7651347,
2.32077967
],
[
0.40380229,
-0.52493251,
1.94897103
],
[
1.34603559,
2.17253912,
0.10199544
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.953658,
2.86108294,
-1.01961067
],
[
2.41743284,
2.58610065,
0.77213777
],
[
-0.01749223,
2.74732931,
-1.27577533
],
[
1.32464861,
3.79753463,
-1.08488522
],
[
2.79030885,
1.88133025,
1.8491484
],
[
3.68016847,
2.24499598,
2.36085034
],
[
2.46432916,
0.24349017,
3.20791419
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32985263,
-1.16288578,
-0.44014994
],
[
-0.55403653,
-0.57913706,
-1.86618467
],
[
-1.87871872,
-2.44106457,
0.37626062
],
[
-3.01712648,
-0.44618519,
-0.33782517
],
[
-3.08242178,
-2.96283949,
0.84915613
],
[
-0.96242371,
-3.02268519,
0.46825341
],
[
-4.25421674,
-2.22393102,
0.72779115
],
[
-3.10252551,
-3.94650893,
1.31168765
],
[
-4.21849535,
-0.96262628,
0.13360396
],
[
-5.1945507,
-2.62740932,
1.09480123
],
[
-5.13265017,
-0.38190097,
0.03618516
],
[
-2.98710314,
0.54110247,
-0.79151417
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12726179020656306886202290322412377989122822833070108699189379946491271856359941242139057470760211735753214461498735634259361264753119952458851230279944927
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00103839,
0.00181008,
0.00082761
],
[
-1.14814276,
-0.13639491,
-0.98144077
],
[
-0.00093836,
0.0003393,
0.00203351
],
[
-0.00292469,
-0.00114026,
-0.00345058
],
[
-0.0338735,
0.02202756,
0.20946702
],
[
2.03782766,
1.85276036,
1.25443495
],
[
-0.0241796,
0.06225289,
-0.10521724
],
[
-0.0026018,
0.00207412,
-0.00180351
],
[
0.11865753,
0.02962308,
-0.01943363
],
[
0.00066458,
-0.00351181,
-0.0020655
],
[
-0.00292016,
0.00228118,
-0.00210069
],
[
-0.00716281,
0.00296623,
-0.00280399
],
[
-0.00236126,
-0.00039445,
0.00272528
],
[
-1.24575848,
-1.40864489,
0.07204309
],
[
0.51892818,
-0.43594003,
-0.51506431
],
[
0.00120009,
0.00018427,
-0.00275642
],
[
0.0008367,
0.00097267,
-0.0016137
],
[
-0.00052957,
-0.00145537,
0.00247988
],
[
-0.20908407,
0.01581979,
0.07313444
],
[
-0.00030082,
0.00116523,
0.00295164
],
[
0.00079251,
0.00159272,
0.00204101
],
[
-0.00007123,
-0.00390794,
0.00436553
],
[
0.00291722,
-0.00104255,
0.00595361
],
[
-0.00088051,
0.00083545,
0.00076868
],
[
-0.00141528,
0.00020796,
0.00290891
],
[
0.00085245,
-0.00179899,
0.00068189
],
[
-0.00057039,
-0.00268168,
0.00093327
]
] | null |
[] | null | null | null | -17,661.154422 | null | 0.297382 | 3.026395 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:35:04 |
12543418583185460506172769857619870065988988208259767011164282019663752950219206380220332523891828002117261478094966695427910109253558056688711324030706326
|
PO_1254341858318546050617276
|
{"dihedrals": [127.0, 120.0, 47.0], "hash": "958191873674652401209871984388681125228953220205102780624858866660669728408793551161151486048968854156720492383023239735334595244347988703697550116663575", "id": "MD_9581918736746524012098719"}
|
MD_9581918736746524012098719
| null |
[
"test_dih_beta120_907"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
8373496054438909640942527382880710409874911946422219388081306499256590596833077056604277774558373034500004283130457144388298266883163412615643434786777017
|
CO_8373496054438909640942527
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91612898,
0.76307675,
0.18314648
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91889785,
1.16549203,
1.07500478
],
[
2.16036579,
0.24954258,
-0.74361942
],
[
0.31288111,
1.73351268,
1.69666185
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.99298801,
2.05256344,
1.97766984
],
[
1.26487101,
2.11232592,
2.54415783
],
[
-1.68453484,
1.47535433,
1.51910075
],
[
-1.16872113,
2.27393597,
2.94663371
],
[
2.53527047,
1.82945689,
2.2270626
],
[
3.28204601,
2.15583165,
2.94933456
],
[
3.96534957,
0.96605345,
0.86848672
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32011495,
-1.16889063,
-0.42464661
],
[
-0.54518497,
-0.59013201,
-1.86593512
],
[
-1.85296584,
-2.36032474,
0.52506529
],
[
-3.03645583,
-0.50694307,
-0.44883079
],
[
-3.05128027,
-2.86079302,
1.03277005
],
[
-0.92098628,
-2.89076808,
0.71218367
],
[
-4.24269248,
-2.18134882,
0.8013009
],
[
-3.0514398,
-3.78011102,
1.61300009
],
[
-4.23321738,
-1.00093559,
0.05884511
],
[
-5.17784205,
-2.56877202,
1.19758374
],
[
-5.16216443,
-0.46766093,
-0.12808991
],
[
-3.02663938,
0.41622943,
-1.02468211
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
132308098075460693185677595122972960245328879670358626034974249907174619038646444372095225575151352408384535608904959704632972766435046177493359810182154
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00061138,
0.00159269,
0.00110056
],
[
-1.20919964,
-0.02141009,
-0.89896261
],
[
0.00080104,
0.00025383,
-0.00039853
],
[
-0.00249662,
-0.00060652,
-0.00115597
],
[
-0.01968416,
0.01281353,
0.05360856
],
[
2.08728577,
1.70319299,
1.241628
],
[
-0.02366406,
-0.00446512,
0.05706735
],
[
-0.00267874,
-0.00083573,
0.00047878
],
[
-0.01422659,
0.05349444,
0.02686957
],
[
0.00034842,
-0.00040688,
-0.00212538
],
[
-0.00334841,
-0.00102486,
0.00041046
],
[
-0.00579793,
-0.00228,
-0.00069045
],
[
0.00093892,
0.00128901,
-0.00259744
],
[
-1.11278286,
-1.49220107,
-0.07400546
],
[
0.53457191,
-0.30283617,
-0.42627999
],
[
0.00103862,
0.00019383,
-0.00191236
],
[
0.00128951,
0.00164003,
-0.00115752
],
[
-0.00021159,
-0.00139183,
0.00143124
],
[
-0.23084074,
0.06402972,
0.0183336
],
[
-0.00039937,
-0.00061157,
0.00115149
],
[
0.00029537,
0.00024986,
0.00045243
],
[
-0.00065497,
-0.00370282,
0.00211449
],
[
0.00197842,
-0.00194467,
0.00236359
],
[
-0.00104203,
-0.00033472,
-0.00032113
],
[
-0.00141034,
-0.00088215,
0.00080725
],
[
0.00011038,
-0.00194458,
0.00104766
],
[
-0.00083171,
-0.00187116,
0.00074179
]
] | null |
[] | null | null | null | -17,661.181075 | null | 0.279768 | 2.966356 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:08:22 |
5813993617249384241386756560783844186345753487361784125444080974097180325512367150960713814765555999208579534660205572058555292821783366638759745311564304
|
PO_5813993617249384241386756
|
{"dihedrals": [227.0, 120.0, 53.0], "hash": "10983222082486137111235825371688494491918318142616471227864530991319139226866761377674812586261006840744420209216377336336803994412798005054331263526977031", "id": "MD_1098322208248613711123582"}
|
MD_1098322208248613711123582
| null |
[
"test_dih_beta120_2158"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
5319373343894703290828413333942831416546388601518679169360398913470715448892854979981845001691568638604528915031820266559098316421017815567377406329875072
|
CO_5319373343894703290828413
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.56061948,
1.11657295,
1.87370731
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.74549308,
1.44660654,
2.54492192
],
[
-0.37297967,
0.92329954,
2.39460463
],
[
1.80901328,
1.29330896,
-0.18914348
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.81968273,
1.20468125,
-1.55957565
],
[
2.93300698,
1.6059648,
0.44943898
],
[
0.91979467,
1.32190459,
-2.00471962
],
[
2.60161863,
1.66230416,
-2.0050199
],
[
2.88487575,
1.66864339,
1.78788063
],
[
3.8247909,
1.92163588,
2.27634584
],
[
1.7761422,
1.52383535,
3.62683769
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32561853,
-1.16533124,
-0.43204067
],
[
-0.54948899,
-0.5939692,
-1.86701053
],
[
-2.97251923,
-0.39996767,
0.00787207
],
[
-1.89008066,
-2.54974236,
0.03803831
],
[
-4.14320925,
-0.99092326,
0.47469118
],
[
-2.92836047,
0.66964869,
-0.17449103
],
[
-4.19213802,
-2.3611965,
0.72285595
],
[
-5.0244038,
-0.37725471,
0.64595242
],
[
-3.06064403,
-3.14217425,
0.50562677
],
[
-5.10897811,
-2.81691348,
1.08834556
],
[
-3.08737659,
-4.21077241,
0.70509854
],
[
-1.00413208,
-3.16093852,
-0.12774739
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9519389091729590830057784763661448364331994978881929293688470256670846823195276416090770894779201925988743993572385452136644792123977920237618661728939469
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00193132,
-0.00028494,
0.0001046
],
[
-1.02766026,
-0.43929034,
-1.32054482
],
[
0.00048556,
0.00016285,
0.0010344
],
[
-0.0019182,
-0.00257579,
-0.0019125
],
[
0.07709913,
0.22503123,
0.37784559
],
[
1.65034055,
2.16680763,
1.27173028
],
[
0.05852418,
-0.12538648,
-0.14752366
],
[
-0.00109156,
0.00159315,
-0.00296135
],
[
0.09268167,
0.11176228,
0.01322174
],
[
-0.00127757,
-0.00416129,
0.0007555
],
[
-0.00228193,
0.00119611,
-0.00402055
],
[
-0.0048451,
0.00440009,
-0.00620634
],
[
-0.00127311,
-0.0024453,
0.00189962
],
[
-1.25241732,
-1.20680568,
0.19544985
],
[
0.59491727,
-0.62983406,
-0.44345597
],
[
0.00107882,
0.00076944,
-0.0025289
],
[
0.00287201,
0.00073913,
-0.00156785
],
[
-0.00081037,
0.00154891,
0.00138571
],
[
-0.17956173,
-0.11252346,
0.05001549
],
[
-0.00141323,
0.00071352,
0.00253734
],
[
0.00078081,
0.00009472,
0.00142825
],
[
-0.00288224,
0.0018919,
0.00325053
],
[
0.00022742,
0.00417728,
0.00268966
],
[
-0.00019579,
-0.00046729,
0.00229885
],
[
-0.00076121,
0.00013565,
0.0038898
],
[
-0.00041581,
0.00133328,
0.00118319
],
[
-0.00213331,
0.00141746,
0.00000155
]
] | null |
[] | null | null | null | -17,661.150181 | null | 0.316191 | 3.00599 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:27:39 |
11741218807443234438049440238504524907890269108091652760002726277455905700614191986032055419437504112836785430478427693350326827124091443230553526068104985
|
PO_1174121880744323443804944
|
{"dihedrals": [79.0, 120.0, 209.0], "hash": "19148974931907675594429556237159205371040818626451385140332305369659334943188460483231885391168471598025607453984876811258514261160535757427277768906123", "id": "MD_1914897493190767559442955"}
|
MD_1914897493190767559442955
| null |
[
"test_dih_beta120_334"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
10986136252272499621690496742058779913965539557543782574783800920025166579341468428399906722293644710396594190698208992358835328518213717084969446183000324
|
CO_1098613625227249962169049
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.68925726,
0.23068266,
0.79546595
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.72193828,
0.72283914,
1.6053836
],
[
1.78327777,
-0.78047937,
0.41876441
],
[
0.61873101,
2.34746129,
1.03410624
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.41387557,
3.19995348,
0.7290919
],
[
1.58964468,
2.8149074,
1.80858839
],
[
-1.27660877,
2.74946595,
0.45624507
],
[
-0.50352356,
3.98338217,
1.35908601
],
[
2.62426191,
2.01266431,
2.08320586
],
[
3.40039491,
2.43791493,
2.71715588
],
[
3.5756558,
0.09749848,
1.84549306
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.29991629,
-1.19790592,
-0.45491874
],
[
-0.55847074,
-0.57456756,
-1.86553348
],
[
-2.84172895,
-0.39948578,
0.35660733
],
[
-2.03750399,
-2.55601347,
-0.31500315
],
[
-4.01648354,
-0.98914398,
0.81850436
],
[
-2.70220414,
0.67217465,
0.44685823
],
[
-4.20632946,
-2.36323164,
0.713161
],
[
-4.78895832,
-0.366745,
1.26356591
],
[
-3.20875936,
-3.14977805,
0.14292751
],
[
-5.12458614,
-2.81885424,
1.07471604
],
[
-3.34082118,
-4.22561815,
0.05804577
],
[
-1.26045454,
-3.17844608,
-0.75842747
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3421380385815193415169304563444235711868409223635550384080295728945252764450581860401247224616833231031102589867261847249509148622337445774460707533578442
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00154667,
0.00270065,
0.0013269
],
[
-0.57856636,
-0.28612992,
-0.77992041
],
[
0.00022163,
-0.00025284,
-0.00009977
],
[
-0.0027967,
0.00124045,
-0.00124378
],
[
-0.18507252,
0.25968704,
0.15962049
],
[
2.65686354,
1.47977031,
1.30065675
],
[
-0.2855126,
-0.01139022,
-0.14452267
],
[
-0.0038866,
0.00141972,
-0.00009483
],
[
0.03005054,
0.14607077,
-0.01093237
],
[
0.00048881,
-0.00106342,
-0.00188808
],
[
-0.00287523,
0.00174616,
0.00074628
],
[
-0.00669635,
-0.00046241,
-0.00112038
],
[
0.00107731,
-0.00048066,
-0.00157332
],
[
-1.83799539,
-0.86582114,
-0.09211447
],
[
0.26038492,
-0.51987304,
-0.41928335
],
[
-0.00201484,
-0.00000838,
-0.00152507
],
[
0.00268336,
0.00016214,
-0.00212373
],
[
-0.00130154,
0.00091264,
0.00119683
],
[
-0.04095915,
-0.20980291,
-0.02092104
],
[
-0.00123399,
0.00018554,
0.00160912
],
[
-0.00008349,
-0.00013688,
0.00108682
],
[
-0.00255091,
0.00084753,
0.0033484
],
[
-0.00050515,
0.0030021,
0.00211772
],
[
0.00044352,
-0.00190137,
0.0013803
],
[
-0.00033303,
-0.00079599,
0.00278991
],
[
-0.00075963,
0.00016712,
0.0013087
],
[
-0.00061683,
0.00020702,
0.00017506
]
] | null |
[] | null | null | null | -17,661.04597 | null | 0.302369 | 3.30762 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:16:53 |
7643126394908325581756917232493978015763623391982139031029641866955517777170534976066965711702880691803227181869392440026263665736105653805227562155671012
|
PO_7643126394908325581756917
|
{"dihedrals": [183.0, 120.0, 191.0], "hash": "9295808525514556756108488956908641980361832612314337032786665920944743519739804650707708131274933193059368268658487724426532314419085653444376701739113249", "id": "MD_9295808525514556756108488"}
|
MD_9295808525514556756108488
| null |
[
"test_dih_beta120_1631"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
9752834454105877039659960619559916088725106587301454894994748987321906115276398973770778187429678515590316827109996825927899960704221328483185270876394229
|
CO_9752834454105877039659960
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91163881,
0.70573838,
0.21835509
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91579599,
1.12092453,
1.10282328
],
[
2.15444282,
0.13934938,
-0.6772753
],
[
0.32369481,
1.80948126,
1.65188084
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.9721947,
2.19493592,
1.89302007
],
[
1.27631831,
2.19860281,
2.49381479
],
[
-1.67970659,
1.62103252,
1.45512191
],
[
-1.15299626,
2.47919818,
2.84444445
],
[
2.54061977,
1.85638282,
2.21298279
],
[
3.28816556,
2.19507434,
2.92875619
],
[
3.95739633,
0.87703411,
0.92092678
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32271611,
-1.16258648,
-0.42144817
],
[
-0.5487563,
-0.59578543,
-1.86516344
],
[
-1.89184883,
-1.7703635,
1.04747038
],
[
-3.00512167,
-1.05565739,
-0.96771805
],
[
-3.10419132,
-2.23432349,
1.5510399
],
[
-0.98053795,
-1.87083802,
1.6349647
],
[
-4.26830652,
-2.108212,
0.79547142
],
[
-3.1406294,
-2.70065497,
2.532421
],
[
-4.21908248,
-1.51687097,
-0.46455952
],
[
-5.21342008,
-2.47422787,
1.18855597
],
[
-5.12605177,
-1.41832847,
-1.05602713
],
[
-2.96194883,
-0.59240268,
-1.9515003
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5542670404841438093329047878588658824293455178074614074321408218044105066835326913958867092514744518264887351791537965372026605105112747992524259815696900
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00055141,
0.00139518,
0.00144777
],
[
-1.15169842,
-0.0041362,
-0.95479931
],
[
0.00154657,
-0.00055842,
0.00022985
],
[
-0.00354929,
-0.00118863,
-0.000761
],
[
-0.03741837,
0.02950584,
0.07773016
],
[
2.00956188,
1.68189532,
1.3613685
],
[
-0.03997096,
-0.03011438,
0.04935626
],
[
-0.00312018,
-0.00102602,
0.00081661
],
[
-0.00418749,
0.06357565,
0.01453855
],
[
0.00039158,
0.00055455,
-0.00280153
],
[
-0.00433451,
-0.00151209,
0.0011804
],
[
-0.00709395,
-0.00310335,
-0.0000625
],
[
0.00121641,
0.00023099,
-0.002033
],
[
-1.07578743,
-1.58401718,
-0.01670937
],
[
0.48791463,
-0.06720229,
-0.64246615
],
[
0.00090072,
0.00022996,
-0.0017174
],
[
0.00185669,
0.00180817,
-0.0008315
],
[
-0.00001563,
0.00045501,
0.00206217
],
[
-0.17282052,
-0.08770253,
0.09653587
],
[
-0.0008575,
0.00109225,
0.00289283
],
[
0.00029315,
0.00199276,
0.0006985
],
[
-0.00148014,
-0.0003979,
0.00417486
],
[
0.00129325,
0.00249515,
0.0042584
],
[
-0.00100336,
0.00007358,
0.00072701
],
[
-0.00194645,
0.00059299,
0.00164798
],
[
0.00019743,
-0.00121812,
0.00177244
],
[
-0.00043952,
-0.0037203,
0.00074359
]
] | null |
[] | null | null | null | -17,661.177241 | null | 0.284333 | 2.953038 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:50:20 |
12798062145542418093201739034145679790374602797226386730937320981202989603293520529967643080380641908332826917808570200319123362531945985889965558380816138
|
PO_1279806214554241809320173
|
{"dihedrals": [223.0, 120.0, 89.0], "hash": "10686256185662301379518410233667047378232735363057228601383933889489372494387140406857967548592846680361219392403503643992128888665165759485799287144331428", "id": "MD_1068625618566230137951841"}
|
MD_1068625618566230137951841
| null |
[
"test_dih_beta120_2114"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
13200523738049062134000671941818159506505459190258778007023198881143834235959498388890236716360789949980901963927522282724599425399660288851391929755247972
|
CO_1320052373804906213400067
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.17405002,
0.21100314,
1.44633428
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.28542099,
0.67129572,
2.1647884
],
[
0.76675571,
-0.77786798,
1.63595542
],
[
1.13228723,
2.33798668,
0.33105249
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.55242052,
3.17463345,
-0.59080965
],
[
2.17791358,
2.78023078,
1.02122457
],
[
-0.4076997,
2.95944793,
-0.82223425
],
[
0.76972083,
4.15150428,
-0.45963492
],
[
2.74394331,
1.9498438,
1.90674955
],
[
3.6077896,
2.34636864,
2.43800181
],
[
2.76799235,
0.04396077,
2.90711935
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33375436,
-1.16211514,
-0.45596566
],
[
-0.56799965,
-0.57232364,
-1.8654438
],
[
-1.85414029,
-2.03613705,
0.88495211
],
[
-3.04362758,
-0.8439759,
-0.82959393
],
[
-3.05893573,
-2.53298632,
1.37743696
],
[
-0.91810217,
-2.33112149,
1.35710866
],
[
-4.2588655,
-2.18068911,
0.76683359
],
[
-3.05938927,
-3.20171657,
2.23451339
],
[
-4.24982526,
-1.33402639,
-0.33983619
],
[
-5.19935159,
-2.57076061,
1.14757943
],
[
-5.18359207,
-1.06327479,
-0.82655933
],
[
-3.03543537,
-0.18720735,
-1.69770175
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8267136443904803313264120815753585339179463861591624886087676322091818416251391487250375636938825479246612572134736452484173214309934465286270856501642619
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00045588,
0.00309764,
0.0021239
],
[
-1.14925268,
-0.18198115,
-0.76548585
],
[
-0.00170687,
0.00061306,
0.00445437
],
[
-0.00454757,
0.00030578,
-0.00422403
],
[
-0.02178928,
0.1097618,
0.09970073
],
[
2.173226,
1.7699938,
1.3833995
],
[
-0.10548845,
0.03633607,
-0.12428851
],
[
-0.00280068,
0.00226705,
-0.00192464
],
[
0.09845833,
0.06641421,
-0.0306782
],
[
0.00173897,
-0.00322692,
-0.00375394
],
[
-0.00404042,
0.00339293,
-0.00152337
],
[
-0.00850721,
0.00218441,
-0.00193801
],
[
-0.00424556,
0.00009365,
0.00601519
],
[
-1.35755687,
-1.4388672,
-0.09384358
],
[
0.54287146,
-0.41328722,
-0.5210309
],
[
-0.00002965,
0.00059857,
-0.00137005
],
[
0.00296214,
0.00030989,
-0.00135264
],
[
-0.00020621,
-0.00026194,
0.00204431
],
[
-0.15715903,
0.04015611,
0.03417251
],
[
-0.00093869,
0.00095805,
0.00349501
],
[
0.00043003,
0.00209643,
0.00022943
],
[
-0.00128257,
-0.0001541,
0.00554115
],
[
0.00196071,
0.00074511,
0.00486418
],
[
-0.00125751,
0.00110722,
0.00074021
],
[
-0.00175667,
0.00215668,
0.00295588
],
[
0.00033356,
-0.00045779,
0.00164771
],
[
0.00012885,
-0.00435215,
0.00002966
]
] | null |
[] | null | null | null | -17,661.124498 | null | 0.297939 | 3.125633 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:55:39 |
3656422148920525565275372706937258153258485022415375933291220607768424319879112759668043568880091240512758182184619427794537531115269387195755080000675141
|
PO_3656422148920525565275372
|
{"dihedrals": [143.0, 120.0, 77.0], "hash": "7199412947648954453572109514651538619604040390081127247427784341461019428865658248671823029493212474717337259119118968065101456193923564677674508816614744", "id": "MD_7199412947648954453572109"}
|
MD_7199412947648954453572109
| null |
[
"test_dih_beta120_1112"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
11721036468310347472434547570664631751660643160791058899659952539197242709538924030029594942948461443418544885971148536283096458707914563478660068304664758
|
CO_1172103646831034747243454
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.51005349,
1.44282927,
1.81233431
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.70153218,
1.74745271,
2.48441006
],
[
-0.466223,
1.51731756,
2.28260023
],
[
1.86395556,
0.94849236,
-0.12904987
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.92104558,
0.55693351,
-1.4441451
],
[
2.99303132,
1.23342976,
0.51157479
],
[
1.07354477,
0.70677323,
-1.9742238
],
[
2.78244058,
0.79896618,
-1.91236772
],
[
2.89539252,
1.61694948,
1.79306199
],
[
3.83988519,
1.84470681,
2.28437473
],
[
1.69441214,
2.07430533,
3.51918032
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32295988,
-1.16561316,
-0.43171886
],
[
-0.56027699,
-0.60448051,
-1.86678884
],
[
-2.998745,
-1.25337988,
-0.9821177
],
[
-1.86980548,
-1.5969199,
1.11449031
],
[
-4.18251954,
-1.73253214,
-0.42442252
],
[
-2.97807453,
-0.92845594,
-2.02099574
],
[
-4.20932151,
-2.14262038,
0.90518274
],
[
-5.08442929,
-1.78483376,
-1.02931565
],
[
-3.04941843,
-2.07494858,
1.67573842
],
[
-5.13187445,
-2.51743623,
1.34133448
],
[
-3.06542726,
-2.40077752,
2.71304669
],
[
-0.96246867,
-1.54529633,
1.71443434
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4167777409334380856818695139288427675061337897833558278467040252328638915963164354854570150744243860750319712601087552125309090777870823642361707309298641
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00493905,
0.00019889,
0.00092189
],
[
-1.06367552,
-0.64023016,
-1.42633449
],
[
-0.00300204,
-0.00237171,
-0.00128748
],
[
-0.00025857,
0.00007501,
0.00723827
],
[
0.15051418,
0.42572358,
0.45015034
],
[
1.48285318,
2.18848228,
1.44050538
],
[
0.19774444,
-0.09044581,
-0.24200584
],
[
0.00240526,
-0.00445108,
0.00210161
],
[
0.22516109,
0.18492149,
-0.04064992
],
[
0.00531351,
0.0006226,
-0.00341453
],
[
-0.00209943,
-0.00125566,
0.00114237
],
[
0.00281871,
-0.00683904,
0.00083965
],
[
0.00007926,
-0.00024931,
0.00013525
],
[
-1.46307424,
-1.81183688,
0.01874785
],
[
0.5912446,
-0.1538681,
-0.35771676
],
[
0.00126247,
0.00073131,
-0.00534392
],
[
-0.00030481,
0.00210892,
0.00836186
],
[
0.00061329,
0.00031027,
0.00208167
],
[
-0.12454099,
-0.08494955,
0.1457181
],
[
-0.00149802,
-0.00071374,
0.00004959
],
[
0.00117827,
-0.00272506,
0.00294653
],
[
-0.00033519,
-0.00280576,
-0.00096977
],
[
-0.00094781,
-0.00159012,
-0.00019603
],
[
0.00081985,
-0.00188096,
-0.00206717
],
[
-0.00126714,
-0.00215016,
0.00000434
],
[
0.00104209,
0.00173038,
-0.00181116
],
[
0.00289261,
0.00345836,
0.00085236
]
] | null |
[] | null | null | null | -17,661.060118 | null | 0.35124 | 3.010542 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:59:46 |
8802974346707872066944923725589654297718641704033866920293455557633647964644564305639801235488414203088563157064977197427672698807465070941239287239383955
|
PO_8802974346707872066944923
|
{"dihedrals": [63.0, 120.0, 281.0], "hash": "13290935064854742011161483480731991963463960119109296181755061124841818720276253204658423933782818552566161507038529030478208675655106659357444276577939060", "id": "MD_1329093506485474201116148"}
|
MD_1329093506485474201116148
| null |
[
"test_dih_beta120_146"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
8701317113307491780466524681779871529170139243395295299320063521739654998857196809952637738774262577810534415213249934116226063493981267906232241945653939
|
CO_8701317113307491780466524
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.66704456,
0.80261293,
1.85563227
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.84157196,
1.16435294,
2.52826613
],
[
-0.17794779,
0.34559637,
2.36461495
],
[
1.69803446,
1.6291503,
-0.16858434
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.61282409,
1.83641285,
-1.52351404
],
[
2.81026929,
1.97793832,
0.47285196
],
[
0.6730036,
1.89556161,
-1.89084476
],
[
2.27981408,
2.49936869,
-1.89035278
],
[
2.86569561,
1.73600835,
1.78991841
],
[
3.79489298,
2.0266062,
2.27806595
],
[
1.95144859,
1.0023855,
3.5955572
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33012484,
-1.15792647,
-0.42860753
],
[
-0.54571534,
-0.59412358,
-1.8665724
],
[
-2.16317788,
-2.52505262,
-0.39961342
],
[
-2.71472627,
-0.34752335,
0.47898905
],
[
-3.34959207,
-3.03975842,
0.11168198
],
[
-1.47945689,
-3.1757337,
-0.94338046
],
[
-4.22447411,
-2.20960951,
0.81036174
],
[
-3.59188757,
-4.08989338,
-0.03216575
],
[
-3.90439744,
-0.8676355,
0.98966458
],
[
-5.15198421,
-2.60952676,
1.21242334
],
[
-4.58644767,
-0.21602319,
1.53129998
],
[
-2.47294442,
0.6986083,
0.61600413
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6060377650844827818402989162629644682618169283505171355267252366497825923968727021352864377822617000243685035385644479757542030952642429253110247731683507
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00119396,
0.00064862,
3.4e-7
],
[
-0.97470086,
-0.30777576,
-1.21877893
],
[
0.00027514,
0.00119367,
0.00117099
],
[
-0.00140199,
-0.00048635,
-0.00219317
],
[
0.01880733,
0.13488666,
0.29133128
],
[
1.94844469,
1.94386811,
1.08593788
],
[
0.04979083,
-0.05205659,
-0.10785958
],
[
-0.00146291,
0.00204519,
-0.00195617
],
[
0.07717911,
0.04124462,
0.02210803
],
[
-0.0008942,
-0.00326394,
-0.00007577
],
[
-0.00341444,
0.00202283,
-0.00319619
],
[
-0.00610551,
0.00454355,
-0.00396747
],
[
-0.00207989,
-0.00042439,
0.00154648
],
[
-1.0314816,
-1.27776444,
0.09871604
],
[
0.36301202,
-0.10870005,
-0.28883375
],
[
0.00165443,
0.00012148,
-0.00179941
],
[
0.00226429,
0.00101193,
-0.00175985
],
[
0.00037073,
-0.00175795,
-0.00022614
],
[
-0.43584187,
-0.36389672,
0.13166574
],
[
-0.00089683,
-0.00229473,
0.00020877
],
[
0.00115208,
0.00049927,
0.0000747
],
[
-0.00181201,
-0.00382484,
-0.00040548
],
[
0.00176723,
-0.00316978,
-0.00116503
],
[
-0.00117259,
-0.00064022,
0.00004108
],
[
-0.00206241,
-0.00126507,
0.00002644
],
[
-0.00029661,
-0.00147252,
-0.00138416
],
[
-0.00228812,
-0.00329259,
0.00077334
]
] | null |
[] | null | null | null | -17,661.149994 | null | 0.29085 | 2.95877 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:09:47 |
9749093190004818014005363104094590220412367999905222127869176385332070131419147075930216995223916033269517999810954276484190523622066857482752148158158612
|
PO_9749093190004818014005363
|
{"dihedrals": [95.0, 120.0, 5.0], "hash": "9469589190672128943985788266618757075164210452502250578686053790569693295761434813173190070192692845711493026332286264659495944524253769741353240508291935", "id": "MD_9469589190672128943985788"}
|
MD_9469589190672128943985788
| null |
[
"test_dih_beta120_500"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
4943451042793130368896203888334906188197166501802111940712939340137677777381994828610217699938356003540142518128824548622829378825832426894187690346998141
|
CO_4943451042793130368896203
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.98251276,
0.33538279,
1.62346544
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.11944531,
0.76406907,
2.32066894
],
[
0.40304488,
-0.52614788,
1.94760997
],
[
1.34603559,
2.17253912,
0.10199544
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.953658,
2.86108294,
-1.01961067
],
[
2.41753552,
2.58553935,
0.77235395
],
[
-0.01749223,
2.74732931,
-1.27577533
],
[
1.3262175,
3.79672812,
-1.08693688
],
[
2.78986949,
1.88022706,
1.84919339
],
[
3.67987362,
2.24335714,
2.3609668
],
[
2.46347948,
0.24202602,
3.20756463
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32640684,
-1.16460821,
-0.43490782
],
[
-0.55035254,
-0.58263782,
-1.86653859
],
[
-2.9300607,
-0.38539743,
0.13208272
],
[
-1.9342431,
-2.56415091,
-0.08124901
],
[
-4.0999562,
-0.97490322,
0.60389326
],
[
-2.85438423,
0.69365229,
0.04317686
],
[
-4.19130569,
-2.35853826,
0.73418071
],
[
-4.94625701,
-0.34772303,
0.87354327
],
[
-3.10264327,
-3.15564016,
0.39116516
],
[
-5.10631817,
-2.812749,
1.10591531
],
[
-3.16104993,
-4.23629434,
0.49655766
],
[
-1.08247975,
-3.18972013,
-0.34584712
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10385260338841100838671977724420429991852093146052901450568327712579662540692493821271210554530052147581264663375969621288338537606014107976758007454372143
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00047578,
0.00170332,
0.00082026
],
[
-1.12575307,
-0.12987528,
-0.98720969
],
[
-0.00092014,
0.00076069,
0.00183587
],
[
-0.0024217,
-0.00080776,
-0.0025249
],
[
-0.0361917,
0.02267583,
0.20508193
],
[
2.13442184,
1.823945,
1.16646419
],
[
-0.0236429,
0.05471467,
-0.09565768
],
[
-0.00229655,
0.0016325,
-0.00086325
],
[
0.11970529,
0.03127374,
-0.02769597
],
[
-0.00035438,
-0.00289455,
-0.00077051
],
[
-0.00351841,
0.00164673,
-0.00179583
],
[
-0.00669034,
0.00294203,
-0.00193038
],
[
-0.00269369,
-0.00020231,
0.00242596
],
[
-1.42949025,
-1.00327257,
0.12980633
],
[
0.5330027,
-0.65070099,
-0.43959678
],
[
0.00112431,
0.00012256,
-0.00313525
],
[
0.00063791,
0.00081337,
-0.0015556
],
[
-0.00121159,
0.00105955,
0.00120425
],
[
-0.14442475,
-0.15895893,
0.04456009
],
[
-0.00156859,
-0.00026601,
0.00159521
],
[
-0.00041084,
-0.00031552,
0.00131674
],
[
-0.0029869,
0.00127977,
0.00188479
],
[
-0.00040439,
0.00282123,
0.0020204
],
[
-0.00043625,
-0.00099451,
0.00107357
],
[
-0.00123996,
-0.00084751,
0.0016689
],
[
-0.00113734,
0.00091536,
0.00041865
],
[
-0.00157411,
0.0008296,
0.0005587
]
] | null |
[] | null | null | null | -17,661.164938 | null | 0.295047 | 3.040258 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:46:14 |
10890703481714938697839909331906268251570985461896271788572133137785338561554992960882457436132554318039586425235777010024460387355333770165147676050722338
|
PO_1089070348171493869783990
|
{"dihedrals": [127.0, 120.0, 203.0], "hash": "5815656051261260415534257452972656047471841086499253277451168623779805266168746143620738491507094633028099963851594371729648696236622583366132636060920770", "id": "MD_5815656051261260415534257"}
|
MD_5815656051261260415534257
| null |
[
"test_dih_beta120_933"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
5604132979150865419885239621698268038133384304845869916777897158645944649896797432890537191914476762872449471257494398125170561292825885387394519634064556
|
CO_5604132979150865419885239
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.51957638,
0.15800926,
1.05195179
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.57352729,
0.65231813,
1.83335935
],
[
1.45229246,
-0.9142245,
0.90712877
],
[
0.75970723,
2.40736742,
0.81651047
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.14825141,
3.31027776,
0.32010632
],
[
1.75016416,
2.87857648,
1.56414921
],
[
-1.04913711,
2.92302975,
0.07487803
],
[
-0.16132851,
4.19460563,
0.80603805
],
[
2.64753203,
2.0125338,
2.04897829
],
[
3.44953365,
2.44377482,
2.64577496
],
[
3.30575508,
-0.02509465,
2.26060996
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32698455,
-1.17584693,
-0.48559542
],
[
-0.58163153,
-0.56525426,
-1.86456137
],
[
-1.92199756,
-1.67857344,
1.08520336
],
[
-2.97588359,
-1.16841802,
-1.0207988
],
[
-3.13242041,
-2.16203714,
1.57231272
],
[
-1.03749241,
-1.68627937,
1.72015851
],
[
-4.26676063,
-2.15048196,
0.76239175
],
[
-3.19148603,
-2.55328935,
2.58487157
],
[
-4.18877837,
-1.65152084,
-0.53472113
],
[
-5.21039883,
-2.53277868,
1.1433595
],
[
-5.07156643,
-1.6418909,
-1.16933797
],
[
-2.91101238,
-0.77903573,
-2.03498278
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5676071014010543391940032396664282184430343412529223457093189157355707152555007661859367970208220848117121511041898876782493893301211591909639074588756946
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00087134,
0.00261801,
0.00255961
],
[
-0.85592928,
-0.4249386,
-0.52989272
],
[
-0.00045303,
-0.00141147,
0.00232934
],
[
-0.00345442,
0.00180836,
-0.00321876
],
[
-0.12343078,
0.35710967,
0.05109536
],
[
2.414499,
1.63644871,
1.51531558
],
[
-0.21154512,
-0.03774735,
-0.18185217
],
[
-0.00391228,
0.00213289,
-0.0013459
],
[
0.03601093,
0.1130688,
-0.01166707
],
[
0.00078046,
-0.00180974,
-0.00204176
],
[
-0.00285732,
0.00241372,
-0.00039607
],
[
-0.00794805,
-0.00041429,
-0.00225666
],
[
-0.00151816,
-0.00271863,
0.0025334
],
[
-1.62099409,
-1.35806913,
-0.3707735
],
[
0.51905301,
-0.19657795,
-0.5966283
],
[
-0.00295743,
4.1e-7,
0.00100433
],
[
0.00498351,
-0.00018451,
-0.0021546
],
[
0.00042555,
0.00031313,
0.00186695
],
[
-0.13829082,
-0.09772172,
0.11010456
],
[
-0.00032511,
0.0009605,
0.00317922
],
[
0.00176235,
0.00100346,
-0.0005105
],
[
-0.00222151,
0.00038088,
0.00429547
],
[
0.00161575,
0.00200337,
0.00393752
],
[
-0.0013657,
0.00106766,
0.00042085
],
[
-0.00220087,
0.00219665,
0.00193945
],
[
-0.00036384,
0.00093214,
0.00175399
],
[
-0.00023411,
-0.00286498,
0.00040239
]
] | null |
[] | null | null | null | -17,661.071595 | null | 0.310979 | 3.286936 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:28:29 |
11258002076501069996258862187550877760006991194913269995008299852432340951608671454018361060360400936107356630370402199395932125402919996977741861148088673
|
PO_1125800207650106999625886
|
{"dihedrals": [171.0, 120.0, 95.0], "hash": "535629692275919071653902256025440065232567422476137803047431552388091023145873183360387054342055857310629435773934913980589167392500247936670720257208064", "id": "MD_5356296922759190716539022"}
|
MD_5356296922759190716539022
| null |
[
"test_dih_beta120_1465"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
7264706445028293530923414506717157264059857280588831011492122075880695376043497094336847852298478788616724490394017666551557094866604814843502560333128483
|
CO_7264706445028293530923414
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.93873578,
0.38524902,
1.66691858
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.08173429,
0.80716765,
2.35832081
],
[
0.31845874,
-0.43102875,
2.02975039
],
[
1.39694374,
2.11848945,
0.05320513
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.04913432,
2.7589278,
-1.11080534
],
[
2.4745744,
2.52654761,
0.71724764
],
[
0.07803249,
2.66964911,
-1.37666911
],
[
1.45924931,
3.67455754,
-1.22156245
],
[
2.8029476,
1.86830261,
1.83719302
],
[
3.69903505,
2.22464027,
2.34322436
],
[
2.39156118,
0.32300793,
3.27872378
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32464455,
-1.16368624,
-0.42995409
],
[
-0.54442704,
-0.57893953,
-1.86660218
],
[
-3.08821093,
-0.68298602,
-0.58368933
],
[
-1.75597065,
-2.22271286,
0.70615464
],
[
-4.24325643,
-1.22400696,
-0.02989856
],
[
-3.15304694,
0.13235771,
-1.30111337
],
[
-4.1580391,
-2.26618551,
0.89337752
],
[
-5.21622223,
-0.83572418,
-0.32075427
],
[
-2.91345999,
-2.76605348,
1.26249621
],
[
-5.06385622,
-2.68771433,
1.32176109
],
[
-2.84292445,
-3.57950306,
1.98057033
],
[
-0.78108809,
-2.61798856,
0.98780511
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2704836173118725911233794860584609339119239229500121271175600247423260056155184342900723691425452169182294793564641951938645044118786019314503463087477969
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00065001,
0.00167986,
0.00064974
],
[
-1.1357543,
-0.1293204,
-1.00922796
],
[
-0.00018116,
0.00087063,
0.00193326
],
[
-0.00254067,
-0.00038823,
-0.00352147
],
[
-0.02187046,
0.04101451,
0.20391745
],
[
1.90964202,
1.89955662,
1.34985022
],
[
-0.01152609,
0.05305024,
-0.10836259
],
[
-0.00226604,
0.00174107,
-0.00120437
],
[
0.11167838,
0.02071299,
-0.01015108
],
[
-0.00005964,
-0.00372814,
-0.00129786
],
[
-0.00367624,
0.00149324,
-0.00245403
],
[
-0.00694773,
0.0028433,
-0.00266295
],
[
-0.0023259,
-0.00059226,
0.00228408
],
[
-1.39703186,
-1.29358586,
-0.20061537
],
[
0.84839149,
-0.54435238,
-0.26623131
],
[
0.00079164,
0.00048507,
-0.00188391
],
[
0.00165412,
0.00069257,
-0.00170944
],
[
-0.00137777,
0.00205538,
0.00059237
],
[
-0.27391757,
-0.06415106,
0.04298349
],
[
-0.00239048,
0.00176203,
0.00189402
],
[
0.00016292,
0.00101249,
0.00096925
],
[
-0.00370256,
0.00166291,
0.00105083
],
[
-0.00122284,
0.00452919,
0.00083679
],
[
-0.00102345,
-0.00012532,
0.00119229
],
[
-0.00153166,
0.00089508,
0.00287872
],
[
-0.00145169,
0.00100549,
-0.00005608
],
[
-0.00217248,
-0.00081901,
-0.00165408
]
] | null |
[] | null | null | null | -17,661.140104 | null | 0.306879 | 3.01283 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:12:03 |
7362284760473717210052354384356086023398850802256959971717652902774246725954388215457908402011094496461521038948020892627895249852493805423198521981684577
|
PO_7362284760473717210052354
|
{"dihedrals": [123.0, 120.0, 245.0], "hash": "6714576246274903735928831086773510899799048463182246647490685774948055545438108236099859165228391165620102295418873435172187093540064145260771123859910087", "id": "MD_6714576246274903735928831"}
|
MD_6714576246274903735928831
| null |
[
"test_dih_beta120_890"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
6367029748756255316874433074194002808475137882191112246967902734065760744506612975888218807548704285079320756065280292263861001313461500042711473819543198
|
CO_6367029748756255316874433
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.21116733,
0.18966317,
1.40381217
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.31334804,
0.65597952,
2.13272303
],
[
0.83818891,
-0.81928043,
1.55624802
],
[
1.07762353,
2.36565273,
0.39539509
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.44972276,
3.22734315,
-0.47021643
],
[
2.11471999,
2.81200521,
1.09513246
],
[
-0.50490125,
2.98653463,
-0.69912086
],
[
0.63032597,
4.20352268,
-0.28828021
],
[
2.72297026,
1.96086943,
1.93176641
],
[
3.57830802,
2.3629769,
2.4724406
],
[
2.82511218,
0.01259947,
2.84099397
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33219308,
-1.16650666,
-0.4617792
],
[
-0.56853615,
-0.56830404,
-1.86562403
],
[
-1.84010478,
-2.22121842,
0.71060942
],
[
-3.05422671,
-0.65836713,
-0.65407449
],
[
-3.04168828,
-2.7279152,
1.20375275
],
[
-0.89572103,
-2.64847737,
1.04569595
],
[
-4.25050947,
-2.19575435,
0.76796074
],
[
-3.03197986,
-3.54121054,
1.92503314
],
[
-4.25504509,
-1.15764043,
-0.16302626
],
[
-5.18906357,
-2.59066979,
1.14849962
],
[
-5.19797026,
-0.74303975,
-0.51113911
],
[
-3.05701168,
0.15083605,
-1.38181702
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9740068005955900872804399397857350942961764562050109176783103415615190849289630799625459330824318061949857278296291834507069961049331925290463322788565436
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00054318,
0.00275543,
0.00215181
],
[
-1.18896896,
-0.19978294,
-0.7021939
],
[
-0.00188921,
0.00003918,
0.00385323
],
[
-0.00387456,
-0.00028866,
-0.00449313
],
[
-0.01799517,
0.09895942,
0.09498057
],
[
2.24302277,
1.75901363,
1.35107353
],
[
-0.11058051,
0.03193396,
-0.13744072
],
[
-0.00278899,
0.00199986,
-0.00200205
],
[
0.09610369,
0.07595166,
-0.02902671
],
[
0.00135386,
-0.00275042,
-0.00312156
],
[
-0.00344675,
0.00277591,
-0.00136217
],
[
-0.00814891,
0.00176831,
-0.00196715
],
[
-0.0040885,
-0.00053544,
0.00563566
],
[
-1.41864199,
-1.39205292,
-0.16849541
],
[
0.5893577,
-0.42360501,
-0.45608468
],
[
-0.00035453,
0.00053164,
-0.00083382
],
[
0.00348234,
0.00006677,
-0.00159996
],
[
-0.00049354,
-0.0005892,
0.00245291
],
[
-0.17233674,
0.04407014,
0.02936529
],
[
-0.00036733,
0.00130164,
0.003159
],
[
0.00064139,
0.00202379,
0.00107245
],
[
-0.00095258,
-0.00175551,
0.00552254
],
[
0.00227131,
0.00030107,
0.00524403
],
[
-0.00103974,
0.00113849,
0.00040293
],
[
-0.00154601,
0.00135706,
0.00284331
],
[
0.00075309,
-0.0008094,
0.00133023
],
[
-0.00001531,
-0.00381846,
-0.00046626
]
] | null |
[] | null | null | null | -17,661.128984 | null | 0.300119 | 3.15447 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:27:01 |
8067864448412747780698541025334945847951518928494406864611136833106049417040255457156036470102029897119139034061468446793443273446757367042766698014037529
|
PO_8067864448412747780698541
|
{"dihedrals": [147.0, 120.0, 65.0], "hash": "4049877607442133584701485325287694557368048224343555905641055126403359873546943293319193352018115845732168042440732143487715721953717544882169668329243506", "id": "MD_4049877607442133584701485"}
|
MD_4049877607442133584701485
| null |
[
"test_dih_beta120_1160"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
10777161044460701348900956871699996198961329933613799641095495070840423489914621886698924037172110445203162722793106584878138013036036328777193721492664708
|
CO_1077716104446070134890095
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.44729616,
0.14545088,
1.13705635
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.50756372,
0.63478808,
1.91202172
],
[
1.30598379,
-0.92736084,
1.06581563
],
[
0.81019078,
2.41545327,
0.74385009
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.05320982,
3.32470675,
0.18362641
],
[
1.80764149,
2.88187622,
1.48504243
],
[
-0.96531612,
2.96039417,
-0.05518612
],
[
-0.03718595,
4.23549246,
0.6178883
],
[
2.64887483,
2.00170072,
2.04073693
],
[
3.4607871,
2.42789963,
2.62761032
],
[
3.19074351,
-0.04866014,
2.4056179
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32930854,
-1.17732179,
-0.48972494
],
[
-0.58017892,
-0.56287903,
-1.86562361
],
[
-2.17309144,
-2.51932255,
-0.41983333
],
[
-2.71472627,
-0.34752335,
0.47898905
],
[
-3.3714144,
-3.02851754,
0.06895779
],
[
-1.49064186,
-3.16930831,
-0.96614263
],
[
-4.24649497,
-2.19846223,
0.76684418
],
[
-3.6229589,
-4.07374243,
-0.09308462
],
[
-3.91465714,
-0.86253058,
0.96912941
],
[
-5.18356534,
-2.59348312,
1.15101389
],
[
-4.59557109,
-0.21218834,
1.51345979
],
[
-2.4643579,
0.69212512,
0.64271072
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10027375647710657655255153534507322849231642820934195846086109823626558168778745872499045826438684909251039815034994298889425334014919691483092097720241304
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00057565,
0.00260291,
0.00211969
],
[
-0.94654141,
-0.34573031,
-0.45353638
],
[
-0.00077134,
-0.00156734,
0.00221531
],
[
-0.0016392,
0.00140327,
-0.00340339
],
[
-0.06314534,
0.23003056,
0.03363686
],
[
2.82497784,
1.5207238,
1.12872878
],
[
-0.20992725,
-0.01196695,
-0.18297493
],
[
-0.00322901,
0.00206979,
-0.00159825
],
[
0.06118726,
0.14317845,
-0.0462666
],
[
-0.00018878,
-0.00160046,
-0.00038819
],
[
-0.00228105,
0.00260849,
-0.00077493
],
[
-0.00715905,
-0.00042658,
-0.0020249
],
[
-0.00207156,
-0.00209316,
0.00274127
],
[
-1.61795369,
-1.01694875,
-0.39699622
],
[
0.40148378,
-0.09528571,
-0.23519147
],
[
-0.00215383,
-0.00016938,
0.00058176
],
[
0.0047154,
-0.00071116,
-0.00224783
],
[
-0.00007735,
-0.0015535,
0.00036556
],
[
-0.43443477,
-0.40990581,
0.15253132
],
[
0.00080995,
-0.00252748,
0.0001411
],
[
0.00204931,
-0.00028472,
0.00031071
],
[
-0.00264722,
-0.00384079,
0.00069474
],
[
0.00222092,
-0.00344069,
0.00025082
],
[
-0.00045822,
0.00039024,
0.00026565
],
[
-0.00132068,
-0.0009874,
0.00061936
],
[
-0.00048016,
-0.00118201,
-0.00063493
],
[
-0.00154019,
-0.00278531,
0.0008351
]
] | null |
[] | null | null | null | -17,661.054445 | null | 0.307123 | 3.401048 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:13:24 |
8073423723109211997231994461648682653517852482211739321727030554717320911351881040431670345276904249361187861133835971893543686517292287956342827547335550
|
PO_8073423723109211997231994
|
{"dihedrals": [167.0, 120.0, 5.0], "hash": "12402963265197216354050686420369504213548391832433424985304894268276145398297947561132933458498293066568777395980037175955768630224396343573389801660706099", "id": "MD_1240296326519721635405068"}
|
MD_1240296326519721635405068
| null |
[
"test_dih_beta120_1400"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
10413847048927949046135175017797457633800498057304600308049479570417920282751864936930118733970787197862204582885747461461222622450164391009026255537826925
|
CO_1041384704892794904613517
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.6922688,
0.23284338,
0.79413807
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.72723752,
0.72693383,
1.60000076
],
[
1.78901691,
-0.77771033,
0.416191
],
[
0.61873101,
2.34746129,
1.03410624
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.41387557,
3.19995348,
0.7290919
],
[
1.59150939,
2.8163835,
1.80613992
],
[
-1.27660877,
2.74946595,
0.45624507
],
[
-0.50078922,
3.98707136,
1.35445326
],
[
2.62905782,
2.01695708,
2.07707067
],
[
3.40750535,
2.44484137,
2.70633395
],
[
3.58382691,
0.1038052,
1.83540316
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30842843,
-1.18654122,
-0.45439343
],
[
-0.5616302,
-0.58236826,
-1.86475017
],
[
-2.18159303,
-1.06500345,
1.13171907
],
[
-2.68487884,
-1.86284776,
-1.0871071
],
[
-3.36185917,
-1.63379654,
1.59842808
],
[
-1.52623728,
-0.52557214,
1.81259705
],
[
-4.20565457,
-2.32021393,
0.72550821
],
[
-3.62681368,
-1.54237008,
2.64889472
],
[
-3.8670633,
-2.43424852,
-0.61912553
],
[
-5.12764489,
-2.76158079,
1.09533069
],
[
-4.52529709,
-2.96180062,
-1.30517089
],
[
-2.42198151,
-1.94297898,
-2.14032095
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4542661286448777873772871431228582372597277111114224031740031729833882685267767070792871710582557582554400536698441632082869882762362929805457563211621722
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00071525,
-0.00196023,
-0.00008827
],
[
-0.53737886,
-0.29969775,
-0.82163224
],
[
0.00075228,
0.00104834,
0.00387607
],
[
-0.00453746,
0.00147232,
-0.00040831
],
[
-0.22140134,
0.35185389,
0.1511901
],
[
2.45995566,
1.52440445,
1.5058873
],
[
-0.25089175,
-0.06669122,
-0.1389941
],
[
-0.00259294,
0.00309779,
0.00282222
],
[
0.00924424,
0.11459691,
-0.00339335
],
[
0.00093644,
0.00460998,
-0.00025911
],
[
-0.00606197,
-0.00077463,
0.00076066
],
[
-0.00637892,
-0.00032388,
0.0033097
],
[
0.00060534,
-0.00361189,
0.00131878
],
[
-1.69769887,
-1.13068355,
-0.08687622
],
[
0.43661825,
-0.42515311,
-0.81134485
],
[
-0.0051592,
0.00084988,
-0.0009544
],
[
0.00420154,
0.00017569,
0.00350177
],
[
0.00098029,
0.00002395,
-0.00025259
],
[
-0.17665725,
-0.0787215,
0.17729712
],
[
-0.00050354,
0.00017838,
0.00180435
],
[
0.00163659,
-0.0008291,
-0.00033941
],
[
-0.00034443,
0.00140625,
0.00148731
],
[
0.00142498,
0.00145865,
0.00325555
],
[
-0.00046847,
0.00150657,
0.00145758
],
[
-0.0030084,
0.00069284,
0.0013142
],
[
-0.00134052,
0.00156362,
0.00149861
],
[
-0.00121644,
-0.00049265,
0.00376151
]
] | null |
[] | null | null | null | -17,661.074469 | null | 0.315953 | 3.262344 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:31:40 |
4141166759252018232188644710234721234073968568520227200861074776198384748087306365657814845272352598683478556351960828022943591068385099154838260604709111
|
PO_4141166759252018232188644
|
{"dihedrals": [183.0, 120.0, 131.0], "hash": "2423500218167201089519317073631203908244125067587124083840515193672116843071105025651008407104082688261516889119473974721881131342438062451014160137027715", "id": "MD_2423500218167201089519317"}
|
MD_2423500218167201089519317
| null |
[
"test_dih_beta120_1621"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
2205774111252691711876493163413927946339911189143732066597991156234602691714689469860439226090138605114705434700719414409490031160848378397959447143732438
|
CO_2205774111252691711876493
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.39463448,
0.14458625,
1.19866104
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.46279711,
0.63035871,
1.96503136
],
[
1.20041999,
-0.92268915,
1.18064697
],
[
0.86201679,
2.41750776,
0.67171587
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.04432251,
3.32780006,
0.04817996
],
[
1.86675814,
2.88057685,
1.40538219
],
[
-0.87816167,
2.98716803,
-0.18566984
],
[
0.09056868,
4.25974389,
0.43256998
],
[
2.65992149,
1.99571722,
2.02186784
],
[
3.4803118,
2.41812131,
2.5996442
],
[
3.10849125,
-0.0521001,
2.50798996
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32734307,
-1.17851275,
-0.4834148
],
[
-0.57970282,
-0.56432679,
-1.86571198
],
[
-2.84222043,
-0.39395375,
0.34788947
],
[
-2.03750399,
-2.55601347,
-0.31500315
],
[
-4.02219139,
-0.98091005,
0.80011715
],
[
-2.69710531,
0.6771944,
0.43642117
],
[
-4.21398907,
-2.35499668,
0.69535753
],
[
-4.79748368,
-0.35639076,
1.23730927
],
[
-3.21395737,
-3.14590685,
0.13512019
],
[
-5.13656245,
-2.80762179,
1.0497651
],
[
-3.34890009,
-4.22154294,
0.05163763
],
[
-1.25837651,
-3.18009378,
-0.75232202
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
850031266215824317816899517290083925842756277411230442146715345232098663341989385931934098164938061097685833223483589460994529394525241313910728577553616
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00055589,
0.00232917,
0.00216506
],
[
-1.04302766,
-0.31038978,
-0.47578702
],
[
-0.0011538,
-0.00101252,
0.0020351
],
[
-0.00185,
0.0002106,
-0.00404487
],
[
-0.04452871,
0.19608445,
0.03774894
],
[
2.6395477,
1.59717072,
1.20752149
],
[
-0.18073576,
-0.0032582,
-0.17933263
],
[
-0.00261612,
0.00174524,
-0.00173305
],
[
0.07235869,
0.12764879,
-0.03979816
],
[
-0.00021317,
-0.00209051,
-0.00053024
],
[
-0.00199127,
0.00215112,
-0.00127095
],
[
-0.0063453,
0.00027283,
-0.00213357
],
[
-0.00250476,
-0.00184175,
0.00311116
],
[
-1.77569764,
-0.78377265,
-0.20045842
],
[
0.42443602,
-0.61626947,
-0.36126009
],
[
-0.00221072,
6.3e-7,
0.00000379
],
[
0.00516478,
-0.00105149,
-0.00190851
],
[
-0.00087434,
0.00053967,
0.00168129
],
[
-0.07490129,
-0.21001117,
-0.00203821
],
[
-0.00073105,
0.0002562,
0.00259358
],
[
0.00040669,
-0.0004196,
0.00162025
],
[
-0.00243517,
0.00033193,
0.003431
],
[
0.00054285,
0.00247495,
0.00357312
],
[
0.00039382,
-0.0014643,
0.00113285
],
[
-0.00025863,
-0.00089734,
0.00261426
],
[
-0.00036312,
0.0003373,
0.00078932
],
[
-0.00096793,
0.00092516,
0.00027451
]
] | null |
[] | null | null | null | -17,661.094059 | null | 0.302862 | 3.313046 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:29:05 |
4556161802334409472174964795510478387480426971264332031514890355969117601099394002471989408847580484958258379805457159360689370653879916703550624828160259
|
PO_4556161802334409472174964
|
{"dihedrals": [163.0, 120.0, 191.0], "hash": "2005876733346306198948779850174849926742053072170007981852288905547969924733054206215814305345909518272486841337793339345365796320338163148260888993198734", "id": "MD_2005876733346306198948779"}
|
MD_2005876733346306198948779
| null |
[
"test_dih_beta120_1381"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
8613128088381049422887188570351874693663069495619725784791282877832463028703800138591984578655750531154321023815425992858492092500021846432040852272358757
|
CO_8613128088381049422887188
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.55554412,
1.22576809,
1.86476848
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.74538405,
1.54999451,
2.52917321
],
[
-0.38268938,
1.12750033,
2.40224919
],
[
1.82824654,
1.20689857,
-0.18160511
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.85536715,
1.04227661,
-1.54476949
],
[
2.95896873,
1.51245264,
0.44846407
],
[
0.96755251,
1.17017525,
-2.01073095
],
[
2.66127989,
1.4449359,
-2.0004225
],
[
2.90320917,
1.66619399,
1.77806771
],
[
3.84865476,
1.90871083,
2.26095083
],
[
1.76301458,
1.70277406,
3.60327464
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33241882,
-1.15705494,
-0.43229636
],
[
-0.55847634,
-0.60752514,
-1.86565814
],
[
-2.40313249,
-0.77201609,
0.99227319
],
[
-2.49010365,
-2.16485975,
-0.9557198
],
[
-3.57886956,
-1.35564882,
1.45558572
],
[
-1.93854344,
0.02489216,
1.56139688
],
[
-4.21238315,
-2.35116739,
0.71663934
],
[
-4.00736338,
-1.02350812,
2.39811182
],
[
-3.66465324,
-2.75445513,
-0.49722334
],
[
-5.13243373,
-2.80160066,
1.08037707
],
[
-4.15561964,
-3.52054189,
-1.09242686
],
[
-2.07172083,
-2.47830862,
-1.91156899
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10307303774006343235608707181713942160468040019930618901311668954904864370789053989969079268615470593035106223602075563224127898409357504470896349079332330
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00178674,
0.0013861,
-0.00007411
],
[
-0.90117166,
-0.35683578,
-1.27255328
],
[
0.00058536,
0.00216373,
0.00062931
],
[
-0.00236105,
-0.00138657,
-0.0026332
],
[
0.16552297,
0.23852096,
0.29274199
],
[
1.63223473,
2.09052888,
1.38799111
],
[
0.02446199,
-0.14999392,
-0.16208915
],
[
-0.00050434,
0.00073115,
-0.00330168
],
[
0.11287246,
0.13441181,
-0.00645753
],
[
-0.00175232,
-0.00284454,
0.00081283
],
[
-0.0014225,
0.00108552,
-0.00437971
],
[
-0.00424104,
0.00435295,
-0.00612437
],
[
-0.00146449,
0.00147453,
0.00136704
],
[
-1.20167187,
-1.24260748,
0.41404671
],
[
0.23440543,
-0.52206854,
-0.62764672
],
[
-0.00026662,
0.00013928,
0.0013367
],
[
0.00646653,
-0.00048972,
-0.00059046
],
[
-0.00007883,
0.00005009,
0.00172257
],
[
-0.06058303,
-0.19983954,
-0.02771621
],
[
-0.00052089,
-0.00105128,
0.00283669
],
[
0.00210041,
-0.00278385,
0.00035455
],
[
-0.00115862,
0.00021471,
0.00349658
],
[
0.00240434,
0.00088065,
0.00440108
],
[
-0.00113215,
-0.00066579,
-0.00046207
],
[
-0.00139975,
0.00131679,
0.00051205
],
[
-0.00179797,
0.00186097,
0.00006077
],
[
-0.00131382,
0.00144888,
0.00171852
]
] | null |
[] | null | null | null | -17,661.097065 | null | 0.307608 | 2.993496 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:30:52 |
9574761742545231236200017877421590627521936376761766021799697066896616116939045483885099939591080116182851262202460634387461984083052237320655768946822478
|
PO_9574761742545231236200017
|
{"dihedrals": [75.0, 120.0, 149.0], "hash": "5441613612718053343943090799146994574493950932411546527152648499811510418015576123879529251667927826462613375593504265044435839344594374237862511605339761", "id": "MD_5441613612718053343943090"}
|
MD_5441613612718053343943090
| null |
[
"test_dih_beta120_274"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
3942391267369026923647519994113074771196844216987901444820296913959144158401975074567589199152507425603606948840749957487415342592596217446547413349198317
|
CO_3942391267369026923647519
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.91913675,
0.89376456,
0.11889568
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.92050937,
1.27447047,
1.02136455
],
[
2.16128695,
0.49582634,
-0.86370449
],
[
0.30258397,
1.57383178,
1.77367826
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-1.01330004,
1.75312337,
2.12347368
],
[
1.25428733,
1.93317289,
2.63068896
],
[
-1.67368891,
1.17465726,
1.6225181
],
[
-1.17093875,
1.86171717,
3.11464177
],
[
2.52918195,
1.78346204,
2.2481145
],
[
3.27574934,
2.08887914,
2.97971382
],
[
3.971169,
1.17649417,
0.7685013
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32808828,
-1.16359695,
-0.43305511
],
[
-0.56550441,
-0.60037509,
-1.86507408
],
[
-2.83400466,
-0.39658352,
0.37545353
],
[
-2.22091005,
-2.45309426,
-0.63466093
],
[
-4.07511949,
-0.93183547,
0.71525851
],
[
-2.6902903,
0.67106901,
0.47582169
],
[
-4.38402017,
-2.24960846,
0.40121483
],
[
-4.81616394,
-0.29607837,
1.19340839
],
[
-3.45328422,
-3.00547576,
-0.30548585
],
[
-5.35280264,
-2.66743854,
0.66199429
],
[
-3.69284401,
-4.01794693,
-0.62056014
],
[
-1.51193743,
-3.05609122,
-1.20309758
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1193821798584131885676872943065853426778629975962028466079698761787422273882704444008952922880820404151298635839696971206886610711181003545059398307730516
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00061057,
0.00207494,
0.00063423
],
[
-1.24506999,
-0.04058255,
-0.80242355
],
[
0.00134019,
0.00038715,
-0.0009062
],
[
-0.00108226,
0.00073232,
-0.00270766
],
[
0.05059746,
0.01834205,
0.03226122
],
[
2.27662357,
1.59149312,
0.97736335
],
[
0.04930461,
0.08457471,
0.09146372
],
[
-0.00226998,
-0.00095437,
0.00054232
],
[
0.21824663,
0.13559409,
0.38207322
],
[
0.00012428,
0.00044883,
-0.00246873
],
[
-0.00291472,
-0.00082904,
0.00155579
],
[
-0.00439606,
-0.00298272,
-0.00022904
],
[
0.00053573,
0.0014098,
-0.00290313
],
[
-1.10751394,
-0.97470155,
0.42311895
],
[
-0.63988656,
-0.14362447,
-1.46074944
],
[
0.00103624,
0.00040036,
-0.00181343
],
[
0.00240486,
0.00134665,
-0.00064297
],
[
-0.00314836,
0.00019078,
-0.00148997
],
[
0.41350146,
-0.66840155,
0.35542483
],
[
-0.00206887,
-0.0020123,
0.00115067
],
[
-0.00212708,
-0.00227563,
0.00217624
],
[
-0.00057825,
-0.00039478,
0.00503
],
[
-0.00177737,
0.00254204,
-0.00008354
],
[
0.00000145,
-0.00222824,
0.0005972
],
[
-0.00103029,
-0.00104043,
0.00011441
],
[
0.00044391,
-0.00048313,
0.00187604
],
[
-0.00090723,
0.00097391,
0.00103546
]
] | null |
[] | null | null | null | -17,660.910589 | null | 0.338414 | 2.944674 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:32:12 |
639767571432712514185140522258886428491776410087373531520610794910428440994295364887539266560294468581060193452971477923796352213628728889982617706696388
|
PO_6397675714327125141851405
|
{"dihedrals": [235.0, 120.0, 173.0], "hash": "12982532741145752935187181739084985317833540386546216930593750276059826067218430334732307501035123185155726925388258940964020057915705256579082631264282229", "id": "MD_1298253274114575293518718"}
|
MD_1298253274114575293518718
| null |
[
"test_dih_beta120_2278"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
8998179954238848920307048922688965256797111797509352684141012549708653656915075664935023690484041061186700731026451928296860961350204609912739746992820681
|
CO_8998179954238848920307048
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.96151507,
0.41094695,
1.67719416
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.10564002,
0.84289835,
2.35928828
],
[
0.36380359,
-0.3987597,
2.0758351
],
[
1.39694374,
2.11848945,
0.05320513
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.04913432,
2.7589278,
-1.11080534
],
[
2.47721165,
2.54131382,
0.70441607
],
[
0.07803249,
2.66964911,
-1.37666911
],
[
1.46096125,
3.67375827,
-1.22192472
],
[
2.82115801,
1.90025552,
1.82723519
],
[
3.7186509,
2.26745841,
2.32297305
],
[
2.41707841,
0.36538235,
3.28270113
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33100619,
-1.15481624,
-0.43025423
],
[
-0.54943664,
-0.58481578,
-1.86587883
],
[
-3.00993144,
-1.2037169,
-0.96728153
],
[
-1.86980548,
-1.5969199,
1.11449031
],
[
-4.20541413,
-1.63604576,
-0.39676185
],
[
-2.98773961,
-0.87466591,
-2.00451424
],
[
-4.23327048,
-2.04620643,
0.93251883
],
[
-5.11574541,
-1.6507772,
-0.99088128
],
[
-3.06106125,
-2.03216887,
1.68669619
],
[
-5.1650527,
-2.38237256,
1.38007674
],
[
-3.07656904,
-2.36517644,
2.72159732
],
[
-0.95831175,
-1.63265932,
1.70088616
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7270406633639193016939564029085291295317443664125786643676846346812136591527531438632828652422451782934083834956337741731736239576440516900294573396951411
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00074626,
0.00315017,
-0.00050582
],
[
-0.90101686,
-0.03621647,
-0.84478289
],
[
0.00166928,
0.00291354,
0.00304717
],
[
-0.00083232,
0.0040353,
-0.00318408
],
[
-0.00340119,
0.20984047,
0.01016783
],
[
1.89452672,
1.79419936,
1.48332377
],
[
-0.07417217,
0.01372052,
-0.13388619
],
[
-0.00334365,
-0.00190021,
0.00092582
],
[
0.10618889,
0.02928115,
-0.02434821
],
[
-0.00441975,
-0.00864088,
0.0012924
],
[
-0.00494263,
-0.00051556,
-0.00343622
],
[
-0.00739553,
0.00043536,
-0.00374991
],
[
-0.00381388,
0.00176658,
-2e-7
],
[
-1.22089996,
-1.55202302,
-0.22233322
],
[
0.64264358,
-0.06716405,
-0.27684187
],
[
0.00628414,
-0.00358695,
0.00167457
],
[
0.00185455,
0.00080662,
-0.00944852
],
[
-0.00156862,
-0.00043688,
-0.00040439
],
[
-0.41280766,
-0.38427045,
0.02462828
],
[
-0.00442365,
-0.00147935,
-0.00149752
],
[
-0.00046717,
0.00006614,
-0.00280471
],
[
0.00050111,
-0.00211452,
0.00156345
],
[
-0.00090154,
0.00018027,
-0.00258298
],
[
-0.00501094,
-0.00135016,
-0.00223737
],
[
-0.00269869,
-0.00180148,
0.00144864
],
[
-0.00101084,
-0.00139451,
0.0021695
],
[
0.00020504,
0.00249901,
0.00180267
]
] | null |
[] | null | null | null | -17,661.054845 | null | 0.298541 | 3.001438 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:26:17 |
6866398427930416064979043848434982466809921646184633943122325986313165424702513933538622163820843017239044082659253443950546947680479813986270870808971610
|
PO_6866398427930416064979043
|
{"dihedrals": [123.0, 120.0, 281.0], "hash": "9416078224126388773207206299175695008374373439902724600662074299737989026249945965586682515262871741590985952134122641443513272083400353884791084141007560", "id": "MD_9416078224126388773207206"}
|
MD_9416078224126388773207206
| null |
[
"test_dih_beta120_896"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
9869308260601612512089482191385886172354789797086931885824556273982024898118196668803135690060193754876348375193313758937133862585595062141601062033458364
|
CO_9869308260601612512089482
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.80594388,
0.35630921,
0.56110117
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.82818505,
0.83368885,
1.39281018
],
[
1.991382,
-0.53343695,
-0.03039515
],
[
0.49816545,
2.23642067,
1.24373659
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.64139303,
2.99339149,
1.12350892
],
[
1.46125118,
2.6870029,
2.03865365
],
[
-1.46057177,
2.49011504,
0.8114961
],
[
-0.78486426,
3.64755851,
1.87855326
],
[
2.60249937,
1.99143856,
2.10890835
],
[
3.36527084,
2.39810233,
2.77076967
],
[
3.77416415,
0.30660869,
1.46203494
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.30068366,
-1.18773633,
-0.42843556
],
[
-0.54226905,
-0.58224404,
-1.86514505
],
[
-1.83811601,
-2.09987257,
0.8312658
],
[
-3.05247353,
-0.74737429,
-0.74606388
],
[
-3.04123565,
-2.58185859,
1.34393073
],
[
-0.89285153,
-2.44188097,
1.24924022
],
[
-4.25021561,
-2.14497263,
0.81114247
],
[
-3.0333306,
-3.30078373,
2.15931934
],
[
-4.25519387,
-1.22428884,
-0.23579974
],
[
-5.18875219,
-2.52314975,
1.20836929
],
[
-5.19791245,
-0.88373376,
-0.6571362
],
[
-3.05316408,
-0.02916371,
-1.56415941
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8914900288220234054640690613286423135674586390535956270703210668670309314414232592335044758527655460079145713154704320110910528331666985297183410204109409
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00099286,
-0.00076631,
-0.00339658
],
[
-0.6565851,
-0.13057009,
-1.04881769
],
[
0.00266148,
0.00091518,
0.00112447
],
[
-0.00482823,
0.00281564,
-0.00519503
],
[
-0.19661456,
0.18491183,
0.18921542
],
[
2.23373927,
1.60026657,
1.51701696
],
[
-0.21876312,
-0.03684486,
-0.06838089
],
[
-0.0041097,
0.00254672,
0.00454299
],
[
0.00607442,
0.07650163,
0.02235044
],
[
0.00121273,
0.00742259,
-0.0012646
],
[
-0.00599326,
-0.00120514,
0.00135134
],
[
-0.00757818,
-0.00271072,
0.00396642
],
[
0.00373785,
-0.00154793,
-0.00397977
],
[
-1.44092884,
-1.56606146,
-0.10566525
],
[
0.49055452,
-0.11998238,
-0.53015798
],
[
-0.00427214,
0.00132674,
-0.00550752
],
[
0.00035523,
0.00235617,
0.0048342
],
[
0.00007929,
0.00113747,
0.00029782
],
[
-0.20134798,
-0.0160146,
0.01121156
],
[
-0.00023664,
0.00011188,
0.00276537
],
[
0.00012118,
0.00157274,
-0.00015515
],
[
0.00034792,
0.00028331,
0.00210227
],
[
0.00247985,
-0.00026474,
0.00385173
],
[
0.00069432,
-0.00066692,
0.00169627
],
[
-0.00253314,
0.00065883,
0.00275589
],
[
0.00051692,
-0.0005449,
0.00158839
],
[
0.00022305,
-0.00564725,
0.00184891
]
] | null |
[] | null | null | null | -17,661.10018 | null | 0.302874 | 3.138755 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:03:07 |
329433661002071024621411176672122557414186474708309785276786785040695564137275159938038174313506692195158444432846580889217479983184613319852578050671820
|
PO_3294336610020710246214111
|
{"dihedrals": [195.0, 120.0, 71.0], "hash": "8361852835187311039577269986603609246987129968660745848750745805624733366643097356942749010278037655778458493587847205667635155271321548027451858663679373", "id": "MD_8361852835187311039577269"}
|
MD_8361852835187311039577269
| null |
[
"test_dih_beta120_1761"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
570160098775634118090815750398952759691457902924186545426449414742676956388964011472618939911774092139790512974133961449918068720180502995955131642377805
|
CO_5701600987756341180908157
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.56062728,
1.12006749,
1.87360863
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.74515343,
1.45258643,
2.54432649
],
[
-0.37331215,
0.92963901,
2.39474686
],
[
1.80901328,
1.29330896,
-0.18914348
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.81968273,
1.20468125,
-1.55957565
],
[
2.932912,
1.60784627,
0.44885198
],
[
0.91979467,
1.32190459,
-2.00471962
],
[
2.60111084,
1.66362441,
-2.00460343
],
[
2.88463358,
1.67338917,
1.78716831
],
[
3.82420919,
1.92849673,
2.27528287
],
[
1.77517317,
1.53371006,
3.62599769
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32476662,
-1.16539978,
-0.43106818
],
[
-0.5460411,
-0.59012022,
-1.86714266
],
[
-3.07172609,
-0.55771397,
-0.41000201
],
[
-1.77374152,
-2.37413692,
0.50091093
],
[
-4.22834471,
-1.13118791,
0.10604189
],
[
-3.11945513,
0.38068768,
-0.95758173
],
[
-4.16226922,
-2.32873151,
0.8189686
],
[
-5.18860373,
-0.64549213,
-0.04951994
],
[
-2.93379764,
-2.9495252,
1.01881428
],
[
-5.07009797,
-2.77415388,
1.21812834
],
[
-2.87691654,
-3.8804032,
1.57796911
],
[
-0.81126642,
-2.85779669,
0.6564475
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9823019089973297345808056816561566294303148225984995610067274729665353882803710289148534026762528472987601431672057458368580228899598590897967551396738743
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00232044,
-0.00073682,
0.00011261
],
[
-1.0502187,
-0.42950798,
-1.32408845
],
[
0.00094399,
-0.00060773,
0.00153993
],
[
-0.00169522,
-0.00334842,
-0.0025727
],
[
0.08418327,
0.22623218,
0.3819883
],
[
1.53628425,
2.21540403,
1.38195611
],
[
0.061565,
-0.12680212,
-0.15409637
],
[
-0.00111833,
0.00135269,
-0.00342626
],
[
0.09067099,
0.10999275,
0.01792153
],
[
-0.00118924,
-0.00534569,
0.00079617
],
[
-0.00206389,
0.00051193,
-0.00446728
],
[
-0.00510133,
0.00368244,
-0.00711308
],
[
-0.00080189,
-0.00390048,
0.00230042
],
[
-1.2730488,
-1.36384463,
-0.02862624
],
[
0.83648818,
-0.60419322,
-0.32076906
],
[
0.00104745,
0.00115363,
-0.00215754
],
[
0.00321161,
0.00063919,
-0.0017843
],
[
-0.00098668,
0.00228499,
0.00105223
],
[
-0.27036826,
-0.03834466,
0.0473699
],
[
-0.00212733,
0.00203177,
0.00245298
],
[
0.0015181,
0.00125793,
0.00142428
],
[
-0.00370116,
0.00244136,
0.00241168
],
[
-0.00053106,
0.00550516,
0.0019552
],
[
-0.00071669,
0.00039112,
0.00223098
],
[
-0.00125976,
0.00147954,
0.0043462
],
[
-0.00043665,
0.00177031,
0.00078295
],
[
-0.0028683,
0.00050074,
-0.0015402
]
] | null |
[] | null | null | null | -17,661.131739 | null | 0.328788 | 3.029519 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:56:36 |
8672949808541686882048484467728250085362351658086296416638430801154444822558869603602977712970102040361060988888192236006205753904094854747538179270496199
|
PO_8672949808541686882048484
|
{"dihedrals": [79.0, 120.0, 233.0], "hash": "2446462977805831010588349962558994565173179632492620908923387981237768188513545964595087151404441197882507886956964952950811799234441646106679223825119467", "id": "MD_2446462977805831010588349"}
|
MD_2446462977805831010588349
| null |
[
"test_dih_beta120_338"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
10390224844517291891080688652494535265735854090752458690246006207656858338756622801501327261014115133187996802076270549102349702252973843168794077136454753
|
CO_1039022484451729189108068
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.52779029,
1.28433225,
1.85217269
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.7152241,
1.60815608,
2.52247028
],
[
-0.43369795,
1.2256178,
2.35425547
],
[
1.84386239,
1.12034478,
-0.16903184
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.88424391,
0.87965606,
-1.5205093
],
[
2.96977419,
1.42614671,
0.4684657
],
[
1.00922706,
1.01657713,
-2.00763466
],
[
2.71041567,
1.22915399,
-1.98360386
],
[
2.88887204,
1.65540637,
1.78722778
],
[
3.82989685,
1.90470451,
2.27494719
],
[
1.72068609,
1.81526238,
3.5876841
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32661814,
-1.16211683,
-0.43117782
],
[
-0.55241661,
-0.59656648,
-1.86714072
],
[
-3.05474129,
-1.02735787,
-0.87806131
],
[
-1.80507569,
-1.8254226,
1.01979819
],
[
-4.22959767,
-1.50868242,
-0.30671738
],
[
-3.08207656,
-0.52509334,
-1.84344057
],
[
-4.19285249,
-2.14846271,
0.93014246
],
[
-5.17566195,
-1.38634566,
-0.82834137
],
[
-2.97851808,
-2.30758269,
1.59400656
],
[
-5.11017614,
-2.52629289,
1.37466501
],
[
-2.94627499,
-2.81265087,
2.5564518
],
[
-0.85432796,
-1.95070012,
1.53521715
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1845034345481477519267440859690978545404069335940714846662634362210476382673498258765891955754031615167286250776200643612607257268140842202226658362998554
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.00482205,
-0.00035065,
0.00115085
],
[
-1.05748065,
-0.5378427,
-1.38142541
],
[
-0.0033365,
-0.00274025,
-0.00122908
],
[
0.00040779,
-0.00048884,
0.00797377
],
[
0.11014006,
0.34557458,
0.40234364
],
[
1.44856786,
2.18743615,
1.46467237
],
[
0.09137133,
-0.13948606,
-0.17314141
],
[
0.00293534,
-0.00448383,
0.00133742
],
[
0.13577353,
0.14534702,
-0.00609345
],
[
0.00559711,
0.00187718,
-0.00375697
],
[
-0.0018333,
-0.00184795,
0.00118049
],
[
0.00315336,
-0.00758206,
0.00016561
],
[
0.00027359,
0.00006218,
0.0004522
],
[
-1.28221053,
-1.68960867,
-0.14095559
],
[
0.72913812,
-0.21806714,
-0.27780792
],
[
0.00039296,
0.00153227,
-0.0053978
],
[
0.00040611,
0.00151515,
0.00875016
],
[
0.00098585,
0.00009745,
0.00226432
],
[
-0.18254093,
-0.07710335,
0.09991121
],
[
-0.00139338,
-0.00001537,
0.00018588
],
[
0.00147422,
-0.0029472,
0.00227544
],
[
-0.00050777,
-0.00231752,
-0.00089936
],
[
-0.00123184,
-0.00120929,
0.00014724
],
[
0.00079791,
-0.00145798,
-0.00244271
],
[
-0.00153408,
-0.00133448,
0.00013919
],
[
0.00158324,
0.00223759,
-0.00103931
],
[
0.00389262,
0.00320373,
0.00123919
]
] | null |
[] | null | null | null | -17,661.114886 | null | 0.335035 | 3.004745 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:31:30 |
4870044369408948124172697150765469972507004247228150471836160920120561010613396839957627278081239131808594584387424759241898878387083771273421704186774315
|
PO_4870044369408948124172697
|
{"dihedrals": [71.0, 120.0, 269.0], "hash": "11507958772218817804821370124589621365658059399308885566900572466994267876547591100767047429194943145729536331979789554701943664738431187050705955337077219", "id": "MD_1150795877221881780482137"}
|
MD_1150795877221881780482137
| null |
[
"test_dih_beta120_244"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
1711705671401419084843151950760235555787198212917886436308666514162048022788330372087749547077383458824609073827082753593758368623770486778615420508584004
|
CO_1711705671401419084843151
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.62874595,
0.91978122,
1.87258341
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.80501793,
1.27964842,
2.5431181
],
[
-0.25264238,
0.56395373,
2.39913877
],
[
1.73063141,
1.54748568,
-0.18130556
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.67368261,
1.68271587,
-1.54678081
],
[
2.84626516,
1.89343977,
0.4559341
],
[
0.74248935,
1.75855484,
-1.93255347
],
[
2.37132267,
2.29912014,
-1.93678929
],
[
2.86944868,
1.74403489,
1.78729455
],
[
3.80225396,
2.02803442,
2.27231473
],
[
1.88332865,
1.20242166,
3.62262271
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33491935,
-1.15228636,
-0.43167903
],
[
-0.55671006,
-0.59607376,
-1.86574835
],
[
-1.94892932,
-1.61538528,
1.10599853
],
[
-2.94039188,
-1.28416009,
-1.06241017
],
[
-3.15513705,
-2.12178991,
1.57887253
],
[
-1.08234829,
-1.57049281,
1.76360354
],
[
-4.25934592,
-2.20644586,
0.73170616
],
[
-3.23356273,
-2.46202519,
2.60851381
],
[
-4.15096256,
-1.78881818,
-0.59108964
],
[
-5.20013719,
-2.60521823,
1.10264216
],
[
-5.00690263,
-1.86031797,
-1.25781182
],
[
-2.85262972,
-0.95994612,
-2.09769412
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2923024856304768793008116168448939766585032515761783943989119056881342004270161915589020603567453996667235602300319562296474051502812036375296585722159127
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
-0.0012162,
-0.00056687,
0.0010769
],
[
-1.03851293,
-0.20053623,
-1.22519182
],
[
0.00088642,
0.00072713,
0.00113261
],
[
-0.00125598,
-0.00196355,
-0.00338687
],
[
0.07129119,
0.13036311,
0.27269967
],
[
1.52992673,
2.08662133,
1.46738083
],
[
0.04848313,
-0.10101203,
-0.12504672
],
[
0.00105814,
0.0027294,
-0.00356491
],
[
0.06817617,
0.05453593,
0.0336284
],
[
0.00367091,
-0.00202002,
-0.00270479
],
[
-0.00203699,
0.00215389,
-0.00284738
],
[
-0.00389579,
0.00586369,
-0.00379455
],
[
-0.00114628,
-0.00125282,
0.00260735
],
[
-1.00042707,
-1.56728642,
0.20869539
],
[
0.48156532,
-0.40790244,
-0.78905561
],
[
-0.00244169,
0.0024111,
-0.00183548
],
[
0.00376697,
0.00076952,
0.00370993
],
[
-0.00051226,
0.00044553,
-0.00028433
],
[
-0.15874477,
-0.00811223,
0.14728817
],
[
0.00042049,
0.00153969,
0.002706
],
[
0.00097992,
0.00130645,
-0.00082215
],
[
-0.00062487,
0.0016513,
0.00255549
],
[
0.00196683,
0.00251491,
0.0042817
],
[
0.00068288,
0.0007503,
0.00259571
],
[
-0.00185671,
0.00081746,
0.0027097
],
[
0.00018237,
-0.00114632,
0.00218555
],
[
-0.00038594,
-0.0034018,
0.0032812
]
] | null |
[] | null | null | null | -17,661.128375 | null | 0.308604 | 2.974537 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:01:56 |
690011718657354872059171858751862555345686452770438114202403647114773595228655882373342861111160779521243615855482029095409500014286034563388753883307485
|
PO_6900117186573548720591718
|
{"dihedrals": [91.0, 120.0, 101.0], "hash": "2177989722360563733877523536000237377118012203481502132048657709119747501810195672185604689524192246062477669900153392980347567222983821636503703891230621", "id": "MD_2177989722360563733877523"}
|
MD_2177989722360563733877523
| null |
[
"test_dih_beta120_466"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
854817060724457914456499070773812163175185618269730987565140790012713773118142126709737478087403456082989087762740124107239773440414587813634029088524495
|
CO_8548170607244579144564990
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.80737824,
0.35889972,
0.55595246
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.82880165,
0.83536024,
1.38876468
],
[
1.99284171,
-0.52759295,
-0.04035458
],
[
0.49816545,
2.23642067,
1.24373659
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.64139303,
2.99339149,
1.12350892
],
[
1.46016825,
2.68610328,
2.03979015
],
[
-1.46057177,
2.49011504,
0.8114961
],
[
-0.78633379,
3.6471038,
1.87895141
],
[
2.60152365,
1.99047215,
2.10903062
],
[
3.36329288,
2.39505265,
2.77330343
],
[
3.77564069,
0.30956834,
1.45601384
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.29946138,
-1.19018304,
-0.42823038
],
[
-0.54051813,
-0.58637889,
-1.86538872
],
[
-2.11547546,
-2.5439201,
-0.30829336
],
[
-2.77269337,
-0.32506652,
0.36708329
],
[
-3.31301158,
-3.05475215,
0.18178977
],
[
-1.38759336,
-3.21271899,
-0.76582714
],
[
-4.24518797,
-2.20154847,
0.76821671
],
[
-3.51903063,
-4.11962964,
0.10738511
],
[
-3.9716677,
-0.840094,
0.85820914
],
[
-5.18178742,
-2.59760203,
1.1523184
],
[
-4.69886743,
-0.17104755,
1.3125955
],
[
-2.57654043,
0.73554372,
0.43462226
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1912887624418069923799416507935731284568643066190102589513463323127855074491865076011098289798207451071221007866414651817958176415623266653162744783351545
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00121411,
0.00285391,
0.0014236
],
[
-0.62660695,
-0.08744598,
-1.05067437
],
[
0.00146148,
-0.00081307,
-0.00002459
],
[
-0.00442761,
0.00008158,
0.00041314
],
[
-0.14739268,
0.10048073,
0.18976705
],
[
2.67942659,
1.43541767,
1.20521514
],
[
-0.26086489,
0.00463621,
-0.0582559
],
[
-0.0047409,
0.00070148,
0.00104843
],
[
0.04114801,
0.17344216,
0.02125064
],
[
0.00067399,
-0.00054485,
-0.00195778
],
[
-0.00437764,
0.00098045,
0.00235687
],
[
-0.00816225,
-0.00183769,
-0.00042089
],
[
0.00172948,
-0.00002589,
-0.00235263
],
[
-1.42675694,
-1.20492069,
-0.02884295
],
[
0.24903793,
0.06299021,
-0.41064835
],
[
-0.00104545,
-0.00083475,
-0.00241321
],
[
0.0013368,
0.00148774,
-0.00178938
],
[
0.00040258,
-0.00150368,
0.00058457
],
[
-0.49797973,
-0.46927237,
0.12022602
],
[
0.0013742,
-0.00276319,
0.00154182
],
[
0.00274313,
0.00034819,
0.00087594
],
[
-0.00180642,
-0.00409595,
0.00207369
],
[
0.00401709,
-0.00376156,
0.00317985
],
[
-0.00027023,
0.00035791,
0.00069217
],
[
0.00014354,
-0.00143944,
0.00327115
],
[
0.00044491,
-0.00099464,
0.00025517
],
[
-0.00072216,
-0.00352451,
0.00320482
]
] | null |
[] | null | null | null | -17,661.033896 | null | 0.308093 | 3.269907 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:14:07 |
7453233838923891307784733560581156037306300877834851328244694295738104448439029994070353804598172063342543462017018944693790845737043653103959783575936009
|
PO_7453233838923891307784733
|
{"dihedrals": [195.0, 120.0, 11.0], "hash": "10973303331251867633586086596999211282370200022750817533199443528763774487012826508387042825898948046920267320585584719678547241679355371762824481047550329", "id": "MD_1097330333125186763358608"}
|
MD_1097330333125186763358608
| null |
[
"test_dih_beta120_1751"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
10203072606074083777940786031352975789285532556994198520207494390142068350648191456513637240963596177452045122575212198410060183630138245697545815233211398
|
CO_1020307260607408377794078
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.68212509,
0.86047013,
1.86783277
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.84750021,
1.25765714,
2.53463252
],
[
-0.15333599,
0.44602196,
2.4193413
],
[
1.66245448,
1.70861435,
-0.15089167
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.54633955,
1.98602498,
-1.49089678
],
[
2.77104189,
2.09205486,
0.47854719
],
[
0.59886956,
2.02716557,
-1.84061248
],
[
2.18125362,
2.69474287,
-1.82764336
],
[
2.85605036,
1.84556253,
1.7906491
],
[
3.78199675,
2.1618856,
2.26896289
],
[
1.95192763,
1.12143857,
3.60616426
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33260942,
-1.15204489,
-0.42657728
],
[
-0.54788909,
-0.59649228,
-1.86584614
],
[
-2.87462745,
-1.58791909,
-1.05004256
],
[
-2.0095976,
-1.24456587,
1.16660591
],
[
-4.07373669,
-2.05604565,
-0.51365117
],
[
-2.7477204,
-1.53078968,
-2.12965731
],
[
-4.24043018,
-2.11563437,
0.86518777
],
[
-4.87805129,
-2.36878118,
-1.17492889
],
[
-3.2020138,
-1.71372077,
1.70555224
],
[
-5.17452966,
-2.47726839,
1.2874329
],
[
-3.32436227,
-1.77006079,
2.78456149
],
[
-1.19704855,
-0.9718912,
1.82784332
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9964949231514016641724452643351212661601397354134066428454247283991296926657039270887164389801731242994846479353374044914720181877024819070749736092618419
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00173888,
0.00168821,
-0.00285508
],
[
-0.92351978,
0.14985764,
-0.94192085
],
[
0.00164789,
0.0000668,
0.00196044
],
[
0.00248546,
-0.0032218,
-0.00396704
],
[
0.12835693,
0.14145517,
0.02098271
],
[
1.62493375,
1.92546575,
1.52333388
],
[
0.01167859,
-0.13496091,
-0.14664983
],
[
-0.00390824,
-0.00126016,
0.00185417
],
[
0.07879385,
0.0256182,
0.01318592
],
[
-0.00664672,
-0.00520785,
0.00362797
],
[
-0.00197646,
-0.00273819,
-0.00464437
],
[
-0.00578906,
0.00088848,
-0.00471473
],
[
-0.00098713,
-0.0016255,
-0.00300065
],
[
-1.07143511,
-1.55422474,
-0.08406453
],
[
0.50207857,
-0.13012056,
-0.44418006
],
[
0.00686593,
-0.00405725,
0.00299566
],
[
0.00356134,
0.00061619,
-0.00932326
],
[
0.00037415,
0.00006041,
-0.00111326
],
[
-0.33315008,
-0.40424037,
0.08032064
],
[
-0.00604379,
-0.00279628,
-0.00239133
],
[
-0.0001786,
-0.00022695,
-0.0016203
],
[
0.00006027,
-0.00090782,
0.00309109
],
[
0.00004604,
0.00048921,
-0.00192139
],
[
-0.00436735,
-0.00223564,
-0.00241033
],
[
-0.00264155,
-0.00074765,
0.00133366
],
[
-0.00088012,
-0.00040558,
0.00167751
],
[
-0.00109765,
0.00277118,
0.00041334
]
] | null |
[] | null | null | null | -17,661.039652 | null | 0.294057 | 2.94421 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:11:49 |
3601186929572703975973450801177227864999744574153552241696841669869786981763169303964250555407332811296245476128252141953496710281007464036904729583136047
|
PO_3601186929572703975973450
|
{"dihedrals": [99.0, 120.0, 299.0], "hash": "11223089326763436372384494615304351189093625948375140919640289401156280531918379010677527523983387769182433052763650761929428357855074056275020578752941639", "id": "MD_1122308932676343637238449"}
|
MD_1122308932676343637238449
| null |
[
"test_dih_beta120_599"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
11542841725909797782179304255682178552659690622357040616585148088450278815908162374304017130136577338286711658168850518676742250930038082007164001782427923
|
CO_1154284172590979778217930
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.34066664,
0.14932105,
1.26001483
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.41691528,
0.63051058,
2.017762
],
[
1.09536981,
-0.90780987,
1.29028829
],
[
0.91493277,
2.41352088,
0.60045926
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.14387041,
3.31954262,
-0.08557316
],
[
1.9277305,
2.87227976,
1.3263933
],
[
-0.78809839,
3.00322089,
-0.31593745
],
[
0.2241001,
4.2696863,
0.24478268
],
[
2.67168682,
1.98805255,
2.00269296
],
[
3.50185408,
2.40554225,
2.57007411
],
[
3.02533498,
-0.04676065,
2.60815265
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33188822,
-1.1705059,
-0.47536602
],
[
-0.57687576,
-0.57235548,
-1.86561322
],
[
-2.56734215,
-0.56629403,
0.80144103
],
[
-2.28700758,
-2.39597028,
-0.72823101
],
[
-3.72942687,
-1.16184212,
1.28848001
],
[
-2.22948601,
0.38192665,
1.20646807
],
[
-4.17215288,
-2.37467496,
0.77057735
],
[
-4.29193279,
-0.6711478,
2.07907768
],
[
-3.44502794,
-2.99420125,
-0.24345675
],
[
-5.07959227,
-2.83479444,
1.15333679
],
[
-3.78138274,
-3.94168798,
-0.65740564
],
[
-1.72432794,
-2.88213265,
-1.5248583
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2058285628876828660173930645693308920855339844333589859592386627019382168782223611308039869559753543933476930887535254562073698846738007121897397265640968
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00017788,
0.00233461,
0.00256808
],
[
-1.07353575,
-0.26751191,
-0.52367556
],
[
-0.00205712,
-0.00102166,
0.00339133
],
[
-0.00278678,
-0.0002393,
-0.00466629
],
[
-0.03576539,
0.17919797,
0.03993875
],
[
2.55913026,
1.58326788,
1.1908479
],
[
-0.14744644,
-0.01540416,
-0.1579893
],
[
-0.00274846,
0.00170494,
-0.00172058
],
[
0.07459369,
0.11646626,
-0.04743572
],
[
0.0000567,
-0.00240462,
-0.00111656
],
[
-0.00273986,
0.00214014,
-0.00078393
],
[
-0.00753811,
0.00061264,
-0.0014575
],
[
-0.00409003,
-0.0018104,
0.00512417
],
[
-1.69931498,
-0.78699833,
-0.15664079
],
[
0.47680097,
-0.62921058,
-0.29424154
],
[
-0.00216721,
-0.00034757,
0.0009552
],
[
0.00614719,
-0.00108262,
-0.0017802
],
[
-0.00059951,
0.00015486,
0.00179153
],
[
-0.13159109,
-0.18154137,
-0.06098024
],
[
-0.00042409,
-0.0003126,
0.00195601
],
[
0.00152197,
-0.00112858,
0.00080268
],
[
-0.00281751,
0.00042896,
0.0026134
],
[
0.00136533,
0.00113734,
0.00367514
],
[
-0.00048496,
-0.00097234,
-0.000696
],
[
-0.00192235,
0.00000471,
-0.00059343
],
[
-0.00118842,
0.00155201,
-0.0009005
],
[
-0.00057593,
0.00098373,
0.00101393
]
] | null |
[] | null | null | null | -17,661.126343 | null | 0.297467 | 3.236357 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:24:47 |
3699388981393241457394742254487314256542598034297269792978260268957287434804789948764744015518847693321806040991878976589319336542252822998462059330246823
|
PO_3699388981393241457394742
|
{"dihedrals": [159.0, 120.0, 167.0], "hash": "13388068466098035069409697404815668332173735392089450844603379997733705276548842240191903472066341673203945780380809590148051220585886040213793113893425840", "id": "MD_1338806846609803506940969"}
|
MD_1338806846609803506940969
| null |
[
"test_dih_beta120_1327"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
3298930194113915008221527797740765477698713465468210482379543656553420584551200907181761431741915850310037426039083806399127872459691362520142014812879836
|
CO_3298930194113915008221527
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.98142564,
0.33637242,
1.62464865
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.11701104,
0.76631374,
2.32343191
],
[
0.40404996,
-0.52740937,
1.9478399
],
[
1.34603559,
2.17253912,
0.10199544
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
0.953658,
2.86108294,
-1.01961067
],
[
2.41645164,
2.58640386,
0.7736423
],
[
-0.01749223,
2.74732931,
-1.27577533
],
[
1.32667641,
3.79650015,
-1.08742464
],
[
2.78760899,
1.88218822,
1.85161671
],
[
3.6768774,
2.24604976,
2.36412353
],
[
2.46051816,
0.24455738,
3.21067655
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33027975,
-1.15829317,
-0.43132377
],
[
-0.55280765,
-0.59225919,
-1.8659735
],
[
-2.56969005,
-0.56316245,
0.79804545
],
[
-2.28700758,
-2.39597028,
-0.72823101
],
[
-3.73126046,
-1.15950239,
1.28625995
],
[
-2.23621198,
0.39079528,
1.19394958
],
[
-4.17195175,
-2.37418529,
0.77102423
],
[
-4.2963563,
-0.66642703,
2.07356681
],
[
-3.44416497,
-2.99472131,
-0.24223199
],
[
-5.0794055,
-2.83427479,
1.15382983
],
[
-3.78023234,
-3.94279336,
-0.65519976
],
[
-1.72378335,
-2.88229434,
-1.52431325
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12481184925904392441769024420602729812541467372681250077895620769374416361630289580813762732423961012447600652876774216688418585006668541778173364750109186
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00047942,
0.0018209,
0.00097224
],
[
-1.08522287,
-0.12959292,
-1.00955358
],
[
-0.00128951,
0.00071929,
0.00207603
],
[
-0.00295516,
-0.00071619,
-0.00205007
],
[
-0.03801471,
0.05111012,
0.20085414
],
[
2.15278002,
1.73981279,
1.14150403
],
[
-0.01689396,
0.04080043,
-0.08128081
],
[
-0.00228785,
0.00155098,
-0.00111858
],
[
0.11207199,
0.03030802,
-0.03148853
],
[
-0.00014711,
-0.00304908,
-0.001195
],
[
-0.00304729,
0.00204096,
-0.00158765
],
[
-0.00647705,
0.00277728,
-0.002003
],
[
-0.00289096,
0.0001611,
0.00262557
],
[
-1.38868042,
-0.94480625,
0.2284898
],
[
0.42272891,
-0.59606096,
-0.41257976
],
[
0.00099448,
-0.00019228,
-0.00176654
],
[
0.00202639,
0.00055721,
-0.00120199
],
[
-0.00109148,
0.00050525,
0.00176665
],
[
-0.13577545,
-0.19762945,
-0.0448008
],
[
-0.00068606,
-0.00143516,
0.00146444
],
[
-0.00007982,
-0.00115811,
0.00124418
],
[
-0.00180621,
0.00095703,
0.00359253
],
[
0.00113491,
0.00112184,
0.00382167
],
[
-0.00056756,
-0.00124264,
0.00014358
],
[
-0.00162002,
-0.00068165,
0.00064631
],
[
-0.00143879,
0.00165006,
0.00035312
],
[
-0.00124384,
0.00067142,
0.00107202
]
] | null |
[] | null | null | null | -17,661.186965 | null | 0.286644 | 2.994068 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:52:12 |
10693052412337975231448631052800482234758120208357892307484043752309742874144265917258602110648028492736235152838309264725941533288660700996651250579556747
|
PO_1069305241233797523144863
|
{"dihedrals": [127.0, 120.0, 167.0], "hash": "5705050666460611588673507927794504853736663840354230125678470795237657211412607561529537145894914769516981381414459890434661753832805848793213125866904301", "id": "MD_5705050666460611588673507"}
|
MD_5705050666460611588673507
| null |
[
"test_dih_beta120_927"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
10108826947289669077578283101823552894156744117754128217618546008749044687319046030378627617364248065319003953673709546545264161176508810469213502255982074
|
CO_1010882694728966907757828
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.73529052,
0.66601392,
1.81982977
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.90265581,
1.0448884,
2.49536883
],
[
-0.05604191,
0.09629401,
2.30057966
],
[
1.62406482,
1.78549069,
-0.12831373
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.4745529,
2.13082334,
-1.44908797
],
[
2.72813678,
2.15271009,
0.51717538
],
[
0.52044842,
2.15272557,
-1.78210137
],
[
2.0727866,
2.88374207,
-1.75594807
],
[
2.85140027,
1.77472602,
1.79694099
],
[
3.77262317,
2.08533352,
2.28796327
],
[
2.06241239,
0.77959028,
3.53536737
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.32874697,
-1.16105145,
-0.43202654
],
[
-0.54880009,
-0.58526103,
-1.86636799
],
[
-1.85583885,
-2.3709606,
0.50757527
],
[
-3.03645583,
-0.50694307,
-0.44883079
],
[
-3.0568221,
-2.88306385,
0.99843091
],
[
-0.92403373,
-2.90422611,
0.68929982
],
[
-4.24789352,
-2.20467343,
0.76465125
],
[
-3.05948063,
-3.81214625,
1.56302955
],
[
-4.23509162,
-1.01293486,
0.03982584
],
[
-5.18580522,
-2.60117215,
1.14533541
],
[
-5.16424292,
-0.4793597,
-0.14555775
],
[
-3.02382858,
0.42810034,
-1.00405706
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8706964262723255003350499137972233347507772859493371165999852777852950512495105847222577810281833928913828785638401403325307886163683849792095060230488101
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00179043,
0.00050184,
0.00043691
],
[
-1.05640712,
-0.22973573,
-1.16933063
],
[
-0.00031991,
0.00008181,
0.00069393
],
[
-0.0021925,
-0.00191847,
-0.00284631
],
[
0.0006875,
0.08139967,
0.27484736
],
[
1.67166121,
2.02894934,
1.33555153
],
[
0.04588538,
-0.00758007,
-0.11808026
],
[
-0.00228335,
0.00216209,
-0.00266287
],
[
0.08730353,
0.01986031,
0.02454011
],
[
-0.00056436,
-0.00380381,
-0.00033264
],
[
-0.00228554,
0.00185135,
-0.00218774
],
[
-0.00640123,
0.0041707,
-0.00399424
],
[
-0.00141316,
-0.00154092,
0.00158448
],
[
-1.08623432,
-1.5314533,
0.08205759
],
[
0.55156817,
-0.39493385,
-0.47709119
],
[
0.0017559,
0.00028568,
-0.00282768
],
[
0.00104416,
0.00133819,
-0.00173866
],
[
-0.00130933,
-0.00179265,
0.00244879
],
[
-0.20415509,
0.03764426,
0.04361276
],
[
0.00015204,
0.00163599,
0.00136026
],
[
0.00093303,
0.00153597,
0.00116573
],
[
-0.00024046,
-0.00447843,
0.00434702
],
[
0.00271682,
-0.00127861,
0.00501046
],
[
-0.00086419,
0.00121813,
0.00004013
],
[
-0.00129193,
0.00001388,
0.00181153
],
[
0.00093685,
-0.00180914,
0.00062633
],
[
-0.00047255,
-0.00232423,
0.0009573
]
] | null |
[] | null | null | null | -17,661.149401 | null | 0.297479 | 2.948692 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:53:27 |
11843036609634121272513720242731231249336601652398434005332610394765002645213516228810466879794976354352766095557659960702198614786947022511249049153937172
|
PO_1184303660963412127251372
|
{"dihedrals": [103.0, 120.0, 53.0], "hash": "10847134982395694603015039045508297512906617930275276257645491990954789238372675053617635517401061400713316514473425539140333900365855705015095275985120197", "id": "MD_1084713498239569460301503"}
|
MD_1084713498239569460301503
| null |
[
"test_dih_beta120_608"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:24 |
10390474105530464729968433109509997766691059452195987005734502659678866540959394227261614582435379171299155743060197298895353753421657753010109973411985337
|
CO_1039047410553046472996843
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
1.90451472,
0.65069437,
0.25531274
],
[
0.60794713,
1.04082927,
0.50467949
],
[
2.91084345,
1.077525,
1.13186618
],
[
2.14380631,
0.0341594,
-0.60727143
],
[
0.33822113,
1.88237073,
1.60320217
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
-0.94443345,
2.33147684,
1.80107577
],
[
1.292104,
2.28184628,
2.43834262
],
[
-1.66806444,
1.76264539,
1.38336541
],
[
-1.12750974,
2.67659657,
2.73168035
],
[
2.547471,
1.88188978,
2.19673135
],
[
3.29638418,
2.23237999,
2.9052691
],
[
3.94565512,
0.7901929,
0.97662352
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.31577584,
-1.16706085,
-0.41433155
],
[
-0.53992773,
-0.59645033,
-1.86559976
],
[
-2.99419598,
-1.27172008,
-0.98788288
],
[
-1.86980548,
-1.5969199,
1.11449031
],
[
-4.17253822,
-1.76961898,
-0.43516906
],
[
-2.97233869,
-0.95030229,
-2.02752357
],
[
-4.19883042,
-2.18053253,
0.8943838
],
[
-5.07028499,
-1.83851795,
-1.04435971
],
[
-3.04445088,
-2.09300023,
1.67086087
],
[
-5.11663103,
-2.57243834,
1.32535236
],
[
-3.05902007,
-2.41881243,
2.70804984
],
[
-0.96599585,
-1.53125026,
1.71900265
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9826988379893281714346740989575425487466504398303624722921990892084046847869237678975391551031658724054574077938835467705861684381247831814551245246642010
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00070519,
0.00125541,
0.00160223
],
[
-1.09053617,
0.00988946,
-1.00838452
],
[
0.00084665,
-0.00097238,
0.00063299
],
[
-0.0034356,
-0.00172613,
-0.00038865
],
[
-0.05530301,
0.04654079,
0.09474914
],
[
2.04147353,
1.6445525,
1.41313449
],
[
-0.05642635,
-0.04218169,
0.03513176
],
[
-0.00321123,
-0.00111733,
0.0011769
],
[
-0.0052363,
0.0638916,
0.01661798
],
[
0.00032741,
-0.00052582,
-0.00209623
],
[
-0.00403632,
-0.00192741,
0.00171156
],
[
-0.00677582,
-0.00359892,
0.00087335
],
[
0.0010832,
-0.00062449,
-0.00114313
],
[
-1.2707965,
-1.46414301,
-0.25918207
],
[
0.55977655,
-0.21905312,
-0.46559663
],
[
0.00004472,
0.00036765,
-0.00071435
],
[
0.00261311,
0.00108802,
-0.00072837
],
[
-0.00184318,
0.0006061,
-0.00057443
],
[
-0.09624525,
-0.03438385,
0.17580488
],
[
-0.0020206,
0.00099213,
0.00042951
],
[
-0.0005067,
0.00047837,
0.00024351
],
[
-0.0038976,
0.00040479,
-0.00091671
],
[
-0.00185556,
0.00185847,
-0.00212455
],
[
-0.00053569,
-0.00025564,
0.00094207
],
[
-0.00199375,
0.0007669,
0.00147909
],
[
-0.00128952,
0.00045554,
-0.00087857
],
[
-0.0009252,
-0.00263794,
-0.00180126
]
] | null |
[] | null | null | null | -17,661.1823 | null | 0.285167 | 2.978106 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:37:46 |
8807499717231384484981603597949925972757392214358707590752799611455443571969679828740586219318296485747809887783190465797488516630495812339116635726058851
|
PO_8807499717231384484981603
|
{"dihedrals": [219.0, 120.0, 281.0], "hash": "2575733719638439049131350114017151058482692693327902995316115342055216957646299840964693272225851812660009354267594128419513323667970134632846685429943512", "id": "MD_2575733719638439049131350"}
|
MD_2575733719638439049131350
| null |
[
"test_dih_beta120_2096"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
7212624324842620338343979902236942013968936893500361321827095939348088422358208356930656175359609285511480760895562755407744662698941427887563686595091009
|
CO_7212624324842620338343979
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_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
]
] |
[
[
0.60063849,
1.04224162,
1.87895226
],
[
0.60794713,
1.04082927,
0.50467949
],
[
1.77868167,
1.40384867,
2.54479233
],
[
-0.30320612,
0.7872983,
2.42334308
],
[
1.76008653,
1.46401836,
-0.18899334
],
[
-0.51163241,
0.72066386,
-0.30881962
],
[
1.72861863,
1.52568282,
-1.56058377
],
[
2.87990391,
1.80950266,
0.44133697
],
[
0.8069883,
1.61681277,
-1.96553543
],
[
2.4567611,
2.09121766,
-1.9715774
],
[
2.87735286,
1.75853397,
1.77961524
],
[
3.81371435,
2.03845161,
2.26019048
],
[
1.83008046,
1.41292725,
3.62860773
],
[
-0.54126455,
-0.58371951,
-0.76748102
],
[
-1.83981462,
-1.18067408,
-0.21462771
],
[
0.33418385,
-1.15302255,
-0.43027661
],
[
-0.55639595,
-0.6021402,
-1.86545463
],
[
-2.11760909,
-1.23370705,
1.15134232
],
[
-2.74459912,
-1.75138378,
-1.10702348
],
[
-3.29190518,
-1.82026848,
1.60888584
],
[
-1.40678683,
-0.83063717,
1.86611925
],
[
-4.20116764,
-2.37292545,
0.70763802
],
[
-3.49666631,
-1.85513307,
2.67610071
],
[
-3.92435102,
-2.3397536,
-0.65414509
],
[
-5.11781381,
-2.83164291,
1.06962034
],
[
-4.62355039,
-2.77211742,
-1.36574106
],
[
-2.53048424,
-1.72716865,
-2.17419574
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4907304197067813692254679303120833530467971277299306119964830528654893796194772121190026520575828572048525731071520105941500570621894904658905977604068883
| 1 |
ORCA
|
DFT-ωB97X
| null |
[
[
0.00214331,
0.00103038,
-0.00009469
],
[
-0.96920849,
-0.07778522,
-1.19682729
],
[
0.00117761,
0.00098619,
0.00124111
],
[
-0.00099193,
-0.00353257,
-0.00328082
],
[
0.1306312,
0.1535539,
0.2124414
],
[
1.5912339,
2.06723286,
1.50920537
],
[
0.03232432,
-0.15685749,
-0.13538088
],
[
-0.00080533,
0.00069719,
-0.00331555
],
[
0.0718292,
0.07118598,
0.02430304
],
[
-0.00127133,
-0.00465707,
0.00021947
],
[
-0.0011195,
-0.0001289,
-0.00460752
],
[
-0.0051281,
0.00313556,
-0.00554929
],
[
-0.00129777,
-0.00051569,
0.00143656
],
[
-1.11048954,
-1.34805512,
0.33188015
],
[
0.43275429,
-0.74634305,
-0.78289838
],
[
0.00056296,
-0.00004023,
0.00068916
],
[
0.00550583,
0.00031464,
-0.00096035
],
[
-0.00043268,
0.00059298,
0.00158336
],
[
-0.16668217,
0.02520867,
0.0357142
],
[
-0.00205976,
0.0015511,
0.0031235
],
[
0.00019907,
0.00145768,
-0.00214816
],
[
-0.0028688,
0.00257035,
0.0035564
],
[
0.00088178,
0.00377443,
0.00406928
],
[
-0.00233759,
0.00126716,
0.00002462
],
[
-0.00245868,
0.003793,
0.00142246
],
[
-0.00142019,
0.00059794,
0.00175879
],
[
-0.00067161,
-0.00103465,
0.00239406
]
] | null |
[] | null | null | null | -17,661.08814 | null | 0.309195 | 3.013831 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:41:18 |
4692546410144456538905338403696571062456606622497861086957453239040782152608878245995984270666858868633521045129715114390264168122881677757007114484133307
|
PO_4692546410144456538905338
|
{"dihedrals": [87.0, 120.0, 125.0], "hash": "8393441888638207127354319549659617404524897790112215097986847640440237116016439130165220425343339662078734848861867045370295688684671741315850466306775316", "id": "MD_8393441888638207127354319"}
|
MD_8393441888638207127354319
| null |
[
"test_dih_beta120_420"
] |
[
"DS_8cg3pdvxt0pa_0"
] | 2023-12-01T23:04:25 |
7575874578249613610274008822593169978038170780851290916939553307847581829495489532784264807675616822824847672202992395861140072180497871502141903273782839
|
CO_7575874578249613610274008
|
3BPA_test_dih_beta120
|
[
"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 120 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 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 |
[
[
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}
|
10.60732/09d00e4e
|
10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522
|
DS_8cg3pdvxt0pa_0
|
3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.