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