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 ] ]
[ [ -2.5020258, 2.7344192, -0.59527943 ], [ -1.46485085, 1.86334067, -0.30426488 ], [ -2.3661264, 3.60917989, -1.6842319 ], [ -3.45244249, 2.57150563, -0.14663977 ], [ -0.2787941, 2.01790461, -1.10797396 ], [ -1.55066603, 0.82808116, 0.57026101 ], [ 0.75262997, 1.19603324, -0.78036033 ], [ -0.10726985, 2.92712994, -2.05108216 ], [ 0.81445648, 0.80634896, 0.15051904 ], [ 1.6092488, 1.54196763, -1.18698219 ], [ -1.16355914, 3.71326431, -2.37786427 ], [ -1.03497299, 4.37089231, -3.30054241 ], [ -3.15342638, 4.26378298, -1.89390369 ], [ -1.82004732, -0.53167378, 0.01022368 ], [ -3.27047557, -0.85471897, -0.15365347 ], [ -1.24749684, -1.1375947, 0.76155766 ], [ -1.37488094, -0.5369169, -0.95000117 ], [ -3.74920736, -1.62685785, -1.22104956 ], [ -4.14864164, -0.34793079, 0.79863486 ], [ -5.12901611, -1.91217728, -1.31436696 ], [ -3.02243489, -1.94477741, -1.99977208 ], [ -5.97181694, -1.46262645, -0.25595652 ], [ -5.61241937, -2.40526368, -2.06114648 ], [ -5.53944188, -0.71527753, 0.78001263 ], [ -7.01276421, -1.71824546, -0.34096607 ], [ -6.18908521, -0.35854727, 1.55023003 ], [ -3.71942359, 0.17672504, 1.65214983 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11713503704433857159945580507846979718610585869569463939862560781897495458788513696311014172325632403475226163706463306474369705660552265610112672661757791
1
ORCA
DFT-ωB97X
null
[ [ 0.92499616, -1.03622593, -0.79500438 ], [ -0.34439899, 0.65663313, -2.0107443 ], [ 1.40567126, 0.16858006, 0.29026599 ], [ -0.75998596, 0.14326273, 0.64900808 ], [ -1.07775013, 0.23376083, 1.77900309 ], [ -0.36579231, -1.00645642, 0.48180465 ], [ 1.2395782, -0.42647282, -0.66780115 ], [ -0.344985, 0.30150884, -0.58899927 ], [ -0.1982041, 0.24877518, -0.07410113 ], [ 0.31336586, -0.29458122, 0.13114305 ], [ 0.04776228, -0.44240924, -0.3625134 ], [ -0.17011903, -0.75834425, 1.49567716 ], [ -1.31121228, 0.95915986, -0.56306378 ], [ 0.87024011, 1.46836979, 1.47906842 ], [ -0.63201603, 0.44451326, 0.77661608 ], [ -0.74044699, -0.02355582, -0.90251887 ], [ 1.02701667, -0.41681218, -1.11654248 ], [ -0.51227199, -0.24113517, -0.89625178 ], [ -1.29263327, -1.13619145, 0.56900299 ], [ 1.80251845, 2.24021978, 3.7160823 ], [ -0.62804548, 0.07080627, 0.45062023 ], [ -0.21830255, -1.13985155, -2.16142082 ], [ -0.81436668, -1.64466048, -2.49042446 ], [ 2.9580737, 1.36268399, 0.47144317 ], [ -0.52586816, -0.11357499, 0.07013693 ], [ -0.44958276, 0.1416644, 0.45420712 ], [ -0.20324095, 0.24033339, -0.18469346 ] ]
null
[]
null
null
null
-17,660.478039
null
1.528909
4.698609
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:43:05
4126404608703342943049154486287091515064413634455807161309375709680353669260193341545287287054768264704245530416002447760203367979065297579366582385234575
PO_4126404608703342943049154
{"dihedrals": [284.39, 272.54, 325.02], "hash": "11088542880053308628181290622631638412664914181557370057507234065539982559552785631991581155289919838766576607223971690747647622191953025832186828829710161", "id": "MD_1108854288005330862818129"}
MD_1108854288005330862818129
null
[ "test_300K_1358" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5623459763595853734317759348157229926584263815876612248561200999340558060709723103455470992567015676329783013659401090727746816387322002017049897082339646
CO_5623459763595853734317759
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.42041633, 0.89925975, -2.23347624 ], [ -1.40557905, 1.22346799, -1.33408507 ], [ -2.57979268, 1.71840785, -3.33899633 ], [ -3.05231627, 0.02481309, -2.05963192 ], [ -0.52814386, 2.34266241, -1.61411446 ], [ -1.11480571, 0.64096553, -0.1202846 ], [ 0.65719743, 2.59014181, -0.93835819 ], [ -0.75914191, 3.17547885, -2.61770702 ], [ 0.59795261, 2.25616045, 0.01014657 ], [ 0.91333325, 3.5644603, -0.95908443 ], [ -1.79409843, 2.88230236, -3.41374452 ], [ -1.98896357, 3.6462518, -4.12558805 ], [ -3.32616599, 1.4967545, -4.0958792 ], [ -1.60516055, -0.62626666, 0.15544687 ], [ -3.0577175, -0.62366329, 0.62047326 ], [ -0.98636034, -0.9905561, 0.98676445 ], [ -1.4307283, -1.34193111, -0.68751086 ], [ -3.94415134, -1.58335101, 0.19376276 ], [ -3.60637042, 0.35867862, 1.45765745 ], [ -5.29307092, -1.56934301, 0.52586649 ], [ -3.67296985, -2.31377809, -0.4975606 ], [ -5.88242304, -0.58325393, 1.31419741 ], [ -5.84640907, -2.45018106, 0.15192175 ], [ -4.95853122, 0.38782048, 1.79651521 ], [ -6.8759283, -0.69023811, 1.71095737 ], [ -5.25679328, 1.19574385, 2.54886737 ], [ -2.91872607, 1.16046901, 1.74857076 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1343026464698773620150158902137291984166983740091776473268649600232178454271363427670132642834102589806938219500203201146558441134105855660167500832303863
1
ORCA
DFT-ωB97X
null
[ [ 0.79917807, -0.46452757, 1.03346963 ], [ 0.96943079, 1.10585762, 0.17780916 ], [ 0.34386655, 1.2748003, -0.35568491 ], [ 0.08498342, 0.21773905, -0.04233563 ], [ -0.40707336, -0.43343012, -0.63178884 ], [ 0.31798302, 0.57441498, -0.57461407 ], [ -0.57002395, -0.69402071, 0.91459046 ], [ -0.79197944, -0.37675026, -0.03655578 ], [ 0.28761924, -0.19570275, 0.31372021 ], [ 0.01145487, 0.19646479, -0.26336859 ], [ -0.26368636, -0.94488858, 0.17894391 ], [ -0.2869495, 0.42908785, -1.00725314 ], [ -0.05761257, 0.14052202, 0.06609747 ], [ -0.37522107, -1.14340811, 0.59606601 ], [ -0.42141073, 0.32642526, -0.17160079 ], [ 0.03297183, 0.01608346, -0.05555198 ], [ -0.32686866, 0.51231926, 0.31332054 ], [ -0.77735063, 0.77415402, 0.27140223 ], [ 0.70233225, 0.45804588, -0.42541239 ], [ -0.90796313, -0.92201874, -0.10440538 ], [ 0.88841587, -1.46105914, -1.08983838 ], [ 2.3962387, 0.06802641, 0.61776111 ], [ -0.16158778, 0.68101061, 0.23105561 ], [ -0.7374706, 0.8259134, 1.17337663 ], [ -0.4706344, 0.28758365, -0.1661292 ], [ 0.10939841, -1.16829533, -1.26825026 ], [ -0.38804086, -0.08434725, 0.30517635 ] ]
null
[]
null
null
null
-17,660.734124
null
1.005355
2.475523
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:17:02
12478830536960267248678312934683934188645487011604750315777323357817035868305061266362132915496522742153736506875600351348245487799100975293760946895324524
PO_1247883053696026724867831
{"dihedrals": [196.44, 279.03, 322.19], "hash": "7385893388685283305186042751750183466882687606876980569363643609304252273357401599790852184666564140734875799694242365646562744472383885645687151978034481", "id": "MD_7385893388685283305186042"}
MD_7385893388685283305186042
null
[ "test_300K_1500" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10062154033459846072261543721377919072413683463891144362233130554480870429267542225275843190929475035287008149987131236835756053329469953201651924437258819
CO_1006215403345984607226154
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.15790032, -0.14815363, -1.83575436 ], [ -1.41787816, 1.19179558, -1.481323 ], [ -1.09191754, -0.37864087, -3.24067935 ], [ -1.23401994, -0.94014353, -1.10537821 ], [ -1.52963505, 2.18206482, -2.53169921 ], [ -1.35823738, 1.73959688, -0.22842744 ], [ -1.94292801, 3.45192136, -2.21854523 ], [ -1.31488457, 1.93949168, -3.88397074 ], [ -2.04972574, 3.61406465, -1.22917117 ], [ -1.7177961, 4.29668632, -2.71502919 ], [ -1.14068182, 0.60297866, -4.19430136 ], [ -1.05868488, 0.38320499, -5.26175183 ], [ -0.95604333, -1.37245421, -3.58652205 ], [ -1.56419983, 0.81744194, 0.84188645 ], [ -2.98955152, 0.41061728, 1.18559462 ], [ -1.18729275, 1.52036126, 1.66320578 ], [ -0.90993905, -0.09919003, 0.80821937 ], [ -3.14868748, 0.07583106, 2.53692871 ], [ -3.99234074, 0.20773056, 0.22111439 ], [ -4.42087401, -0.4236617, 2.88319571 ], [ -2.3676306, 0.24981891, 3.2670436 ], [ -5.46652391, -0.53996115, 1.99445013 ], [ -4.61336468, -0.60899681, 3.92870635 ], [ -5.27120549, -0.24787207, 0.66058446 ], [ -6.43833288, -0.85377578, 2.31352579 ], [ -6.08330393, -0.38369783, -0.06150796 ], [ -3.79195974, 0.34234679, -0.86836991 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
312434023325673071836451875128872719551545781083751848084529552552646842682263255098137994420032824064248536184366061917472257999828781448968932995974046
1
ORCA
DFT-ωB97X
null
[ [ -1.16734637, 2.25127031, -1.21474734 ], [ 1.07333729, -0.02658413, -1.44590113 ], [ 0.12646702, -0.58802235, 0.92068947 ], [ 0.4053454, -0.25143045, -0.02381928 ], [ 0.47976842, -0.30871581, -2.8305337 ], [ -0.9184445, -1.35694674, -0.34554569 ], [ -0.21073641, 0.01240982, 1.46293474 ], [ -0.54787658, -1.62459808, 2.43025142 ], [ 0.0578976, 0.00317003, 0.11505789 ], [ 0.26456754, -0.45313114, -0.71371567 ], [ -0.05747168, 2.37343544, 0.67069971 ], [ 0.09271845, -0.01779807, 0.24847583 ], [ 0.06176586, -1.04825887, -0.21162234 ], [ 0.96648776, 1.77685878, 1.62091283 ], [ 1.0735161, -0.27780973, -0.64350143 ], [ -0.40855576, -1.55687661, -0.45344019 ], [ -0.2894924, 0.95403005, -0.27555606 ], [ -2.24662361, -0.26113024, -1.03505095 ], [ -0.82223946, -0.38432175, 0.23072379 ], [ 1.15890472, 0.69639968, 1.24860723 ], [ 0.05144669, -0.10068994, 0.06434229 ], [ 0.11510041, 0.05418363, -0.55522115 ], [ -0.06331055, -0.27474163, 0.3466311 ], [ 1.2259534, 0.47840362, -1.17343339 ], [ -0.49138026, -0.2699105, 0.37175926 ], [ 0.24688633, 0.07476202, 0.14878147 ], [ -0.17668542, 0.12604265, 1.0422213 ] ]
null
[]
null
null
null
-17,660.355231
null
1.363438
2.974157
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:58:18
5674559533471377356693013927861973930773208575402399432843238500888337277726538556947986471462594978188334997320383438123070634054947910916146727765857751
PO_5674559533471377356693013
{"dihedrals": [165.91, 280.27, 37.51], "hash": "10292580326601680880743829622042559911258369665127692711184267776498330531894370287596137167003657853902980239482125347510022135698834739762458977119014226", "id": "MD_1029258032660168088074382"}
MD_1029258032660168088074382
null
[ "test_300K_1666" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6135641084890881404597369049502274961819108998185707352692923154118075360701446570929440754701382084984333654388114617776745129682019042423012966526754827
CO_6135641084890881404597369
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.98470939, 0.87529761, -2.80645286 ], [ 0.40747921, 1.13071645, -1.59415259 ], [ 2.32228215, 1.24364569, -3.05138539 ], [ 0.44253703, 0.27905823, -3.57998134 ], [ 1.18463555, 1.81122209, -0.60093637 ], [ -0.92212058, 0.8621961, -1.38294771 ], [ 0.7855953, 1.95916022, 0.74444495 ], [ 2.35285419, 2.27591226, -0.86484489 ], [ -0.15529947, 1.71890925, 0.92477762 ], [ 1.14235502, 2.85271491, 1.0174907 ], [ 2.92206658, 1.9853457, -2.05209657 ], [ 3.92635639, 2.42919624, -2.11740074 ], [ 2.75566811, 0.91598991, -3.98191139 ], [ -1.12563533, -0.45250697, -0.75468646 ], [ -2.53863748, -0.48752867, -0.14028249 ], [ -0.32306608, -0.65731249, 0.02215286 ], [ -1.13301392, -1.24544263, -1.55744433 ], [ -3.66280226, -0.75189765, -0.97866161 ], [ -2.65546177, -0.3290119, 1.23478877 ], [ -4.96498736, -0.78827541, -0.34096677 ], [ -3.65994534, -1.00031248, -2.02955316 ], [ -5.05737323, -0.55700442, 1.02215005 ], [ -5.91389918, -0.83930362, -0.93214628 ], [ -3.9251561, -0.34168994, 1.81924276 ], [ -6.04683184, -0.67435178, 1.4227118 ], [ -4.13271093, -0.07959099, 2.88061092 ], [ -1.78817466, -0.25555367, 1.81916037 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4937607387632124771599053389855861959115586747162301624871693129955630363937326134646021086065853431486397311610092238742927389381063902738994477567967126
1
ORCA
DFT-ωB97X
null
[ [ 0.24598005, -1.06472019, -0.96149018 ], [ -0.13385395, 0.65752428, 0.37836657 ], [ -0.84257375, 0.03769943, 0.60927727 ], [ 0.20318062, 0.68949283, 0.72422456 ], [ -2.17698085, -1.34468256, 0.84444181 ], [ -0.0724154, -1.33913096, 1.10463581 ], [ 1.08707198, -0.47626653, -1.93348469 ], [ 2.0354211, 0.42381907, -0.96409901 ], [ -1.24944992, 0.3527682, 0.28298219 ], [ -0.24289109, 0.41555847, 0.93902641 ], [ 0.85904976, 0.68602868, 0.14595927 ], [ -0.26563226, -0.39108131, -0.44300621 ], [ 0.53936674, 0.29973685, -0.13757942 ], [ -0.73638901, -0.12727036, -0.40838298 ], [ 0.54079636, -0.63181986, -1.69650534 ], [ -0.80924809, 0.22810281, -0.90031163 ], [ 0.58967892, 0.68656185, 0.63264115 ], [ -1.73075978, 0.16376295, 2.51866832 ], [ -2.17399508, -0.07904035, -0.52442306 ], [ 1.46732837, 0.67305477, -1.42406831 ], [ 0.67457419, 0.26255829, -0.28915877 ], [ 0.35510717, -0.44668245, -0.26921719 ], [ 1.0399355, -0.3795388, 0.37857266 ], [ -0.76035686, 0.44151517, 0.45137786 ], [ -0.35266772, 0.38756975, 0.66852224 ], [ 0.63392704, -0.51112676, -0.63229283 ], [ 1.27579598, 0.38560674, 0.90532349 ] ]
null
[]
null
null
null
-17,660.387861
null
1.394092
3.060398
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:05:25
10516118217270277418199088295568079684195762264590457737291697691231606077787372387878342579053261217784822800670037841911364197628886688227388810786723934
PO_1051611821727027741819908
{"dihedrals": [269.15, 161.72, 257.34], "hash": "9694944549765911459668512321392365948319776244008034292938705090827088473345893856127820324869682333719141402999450725146380753736927070101336790421942055", "id": "MD_9694944549765911459668512"}
MD_9694944549765911459668512
null
[ "test_300K_106" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11819032062600412860192332682241684920564388798860891595911249700084409835636712170843166547898644783466330913638812824947299182655864632426677052270407446
CO_1181903206260041286019233
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.59385352, 0.00214717, -1.68421247 ], [ 0.55498858, 0.84430037, -1.41251936 ], [ 2.90422633, 0.47955392, -1.89921952 ], [ 1.31754503, -1.0563934, -1.78032708 ], [ 0.84041727, 2.23279083, -1.31298272 ], [ -0.70951814, 0.37111607, -1.24119695 ], [ -0.11695232, 3.18802868, -1.10416905 ], [ 2.06927983, 2.69874371, -1.53228038 ], [ -0.98461909, 2.92605191, -0.70037161 ], [ 0.27830877, 4.10550953, -0.83758049 ], [ 3.06142166, 1.85259445, -1.74251786 ], [ 4.03331909, 2.26585826, -1.95949698 ], [ 3.71827066, -0.22982137, -2.19067521 ], [ -0.96045412, -0.10127687, 0.07065758 ], [ -2.41729289, -0.25339078, 0.24773928 ], [ -0.64656728, 0.73142447, 0.74842551 ], [ -0.31846802, -0.90456948, 0.30739902 ], [ -3.13798504, -1.01899479, -0.65474973 ], [ -3.16744034, 0.13440128, 1.34895067 ], [ -4.5392401, -1.25190742, -0.63096835 ], [ -2.58714659, -1.38318617, -1.45184519 ], [ -5.25315701, -0.79055393, 0.47768307 ], [ -4.92400741, -1.9869941, -1.2996699 ], [ -4.55225905, -0.12981983, 1.50899033 ], [ -6.34290631, -1.01032331, 0.62974511 ], [ -5.05083362, 0.13437438, 2.44196979 ], [ -2.61535312, 0.64350863, 2.18603904 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7758571982501785331992797541065959804515487095639053884145379793233604374743587623419339087524596152613548505718718403762760427647104662612413120003671655
1
ORCA
DFT-ωB97X
null
[ [ 0.64125372, -0.9937415, -0.50437354 ], [ 0.41364667, 1.00364034, 0.22931531 ], [ -0.37434176, -0.74175778, 0.22165819 ], [ 0.35143249, 0.21560562, -0.01829246 ], [ 0.1114919, -0.15879681, -0.3976652 ], [ -0.58187996, -0.15331474, -0.52540369 ], [ 0.82490667, 1.05460886, 0.04855369 ], [ -0.19476795, 0.4745314, 0.6852873 ], [ -0.69432147, -0.2302574, 0.28696415 ], [ -0.54242341, -0.95147308, -0.26288585 ], [ 0.45233423, -1.12655979, -1.12046658 ], [ 0.35426976, 0.45056264, 0.1810963 ], [ -0.65265347, 0.89282898, 0.4153624 ], [ 0.0914644, 3.45596969, 0.74930236 ], [ -2.05426563, -1.5517091, 0.2424969 ], [ -0.00292756, -0.48668983, 0.04566712 ], [ 0.50300213, -1.64675368, 0.22943578 ], [ -1.81012703, 0.4750221, -0.08471937 ], [ 0.18082232, 1.0239054, 1.99980407 ], [ 1.8617861, 0.32547834, 1.58036303 ], [ 0.97044476, -1.01011026, -1.85938565 ], [ -0.51811575, -0.0493528, 0.81198909 ], [ -0.60732084, -0.10225996, -0.77515649 ], [ 0.82198667, -0.11618221, -0.95864023 ], [ 1.07894035, 0.1807984, -0.32569994 ], [ 0.06198388, 0.12881191, -0.21189949 ], [ -0.68662124, -0.36280474, -0.6827072 ] ]
null
[]
null
null
null
-17,660.530958
null
1.310125
3.537449
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:26:30
5971739457660756521995869427946363395065605100931622566971996850858933515305014842286130970107011711874493544965293320309004959887645656543948492573418215
PO_5971739457660756521995869
{"dihedrals": [263.34, 165.35, 224.0], "hash": "2678235585921018853879657921938751310320004086234087572511314401146005354743322689335800335891916288314754691474507508640710897841249055354809493111780201", "id": "MD_2678235585921018853879657"}
MD_2678235585921018853879657
null
[ "test_300K_52" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5662330436634843893277004854027938408734774180147497461000535825026969432144965737793884607798869396280454429774361882192867372692387717604925800425952997
CO_5662330436634843893277004
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.6342406, 0.93053593, -2.1193337 ], [ -1.65012205, 1.58901375, -1.36916169 ], [ -2.80989118, 1.32934632, -3.4237296 ], [ -3.02134382, 0.04275217, -1.72008386 ], [ -0.91427155, 2.64244803, -1.87741487 ], [ -1.3750898, 1.19972381, -0.07703031 ], [ 0.11278187, 3.21903549, -1.069905 ], [ -0.99426549, 2.88643848, -3.20832564 ], [ 0.36706964, 2.67840559, -0.18319366 ], [ 0.75529955, 3.7892551, -1.54054819 ], [ -1.99613162, 2.38180932, -3.91035762 ], [ -2.10049346, 2.82445457, -4.88311644 ], [ -3.56911036, 0.95598575, -4.09169398 ], [ -1.44580235, -0.20184071, 0.22156248 ], [ -2.76149064, -0.38613646, 0.78916314 ], [ -0.55169958, -0.46076329, 0.77586066 ], [ -1.47795686, -0.90083245, -0.64116369 ], [ -3.04658212, -1.67302361, 1.31501232 ], [ -3.86437312, 0.4849864, 0.81003026 ], [ -4.30771022, -2.10996466, 1.6311674 ], [ -2.25558804, -2.40950358, 1.37613111 ], [ -5.38727391, -1.24454842, 1.61770126 ], [ -4.44875706, -3.14796002, 1.8991257 ], [ -5.12236439, 0.06382259, 1.2401119 ], [ -6.39732487, -1.54783655, 1.78519767 ], [ -5.96344082, 0.74557242, 1.32562641 ], [ -3.74384103, 1.55451146, 0.5024671 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11620320214383217677766367051973784516025654567287685620770367371445598666085396586678242444714034231081652628861409775587166784370143274493636553255813770
1
ORCA
DFT-ωB97X
null
[ [ 1.99926757, 1.0845194, -0.29549294 ], [ -1.16256278, -1.07789668, 0.80117563 ], [ 0.0961757, 1.65172865, -1.20414152 ], [ -1.17494454, -1.03578649, 0.45071153 ], [ 2.29737005, -0.23685977, -0.64951465 ], [ 1.22996251, -0.18608907, -0.55140837 ], [ -2.52629601, -2.35334434, 1.11030585 ], [ 0.23978604, 1.72569416, 1.60982457 ], [ -0.44821296, 1.28462676, -2.17864762 ], [ 1.15805177, 0.66606337, -0.56094513 ], [ -0.21427177, -1.11105568, 1.08240931 ], [ -0.1514065, -0.25662553, -0.69591948 ], [ -0.24188455, -0.44165791, 0.03068881 ], [ 0.02653927, 1.44381765, -1.49365405 ], [ -3.07408927, -2.36868318, 2.79200334 ], [ -0.04883228, -0.0825697, 0.74438783 ], [ 0.68180818, 0.83051571, -0.34439798 ], [ 0.70861442, 0.30532075, -0.75444832 ], [ 0.80384687, 1.40707144, -0.29992404 ], [ -0.51204573, -0.5492939, 0.46139145 ], [ 0.35817309, -0.10209796, -0.06226392 ], [ 0.85123537, 0.6210605, -0.7051703 ], [ 0.0024173, -0.2333221, 0.16119437 ], [ -0.49919271, -0.00817579, 0.28823624 ], [ -0.55194435, -0.32448044, 0.4165272 ], [ 0.18515404, 0.39955962, -0.35695239 ], [ -0.03271873, -1.05203946, 0.20402458 ] ]
null
[]
null
null
null
-17,660.07518
null
1.540887
4.780792
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:48:24
11225825751206358852370154945765204644353239991662443743117626617406069947498428919862531016583888352231111337013884271347283868156411270965608479315811877
PO_1122582575120635885237015
{"dihedrals": [216.19, 262.85, 12.58], "hash": "8210243561890991751244360711277641345799172305536792676320761453885327489730302950286499860234113698386685540559667958988820741659561670334538576240403545", "id": "MD_8210243561890991751244360"}
MD_8210243561890991751244360
null
[ "test_300K_1579" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11100106318539617817612376744859432562574063369951356614112480054560664199839168843793505408006329597712174589889581454112744563544002682384894412955672810
CO_1110010631853961781761237
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.04379647, 2.18459409, 2.2503276 ], [ -2.20944371, 1.51307825, 1.08093361 ], [ -2.09731198, 3.59302216, 2.17207548 ], [ -1.95722266, 1.69412699, 3.16692168 ], [ -2.40043063, 2.245453, -0.1525391 ], [ -2.07308652, 0.16358526, 0.85119948 ], [ -2.57829854, 1.5691771, -1.30082661 ], [ -2.51577673, 3.57166549, -0.21648997 ], [ -2.37118948, 0.58077439, -1.32435585 ], [ -2.58830792, 2.07921059, -2.18208173 ], [ -2.29642294, 4.22964522, 0.96647628 ], [ -2.2226309, 5.30208623, 0.75203831 ], [ -2.02592142, 4.17848377, 3.13566515 ], [ -1.63319934, -0.67868885, 1.9176735 ], [ -1.39773559, -2.07099727, 1.29986802 ], [ -2.28881258, -0.59453831, 2.77052844 ], [ -0.55913655, -0.30198889, 2.15757567 ], [ -0.45798295, -2.93218335, 1.8966279 ], [ -1.99471393, -2.48775226, 0.11241018 ], [ -0.04754372, -4.11332911, 1.31168817 ], [ -0.05196964, -2.65320009, 2.85280648 ], [ -0.70328118, -4.57202524, 0.15120173 ], [ 0.77437712, -4.70037296, 1.7112171 ], [ -1.67872298, -3.77099965, -0.4414769 ], [ -0.33200967, -5.36343579, -0.46767514 ], [ -2.04528617, -4.16173901, -1.36926951 ], [ -2.82948836, -1.93779288, -0.2304294 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6015799414750648931192808716733786593347524252758943290081069142143684110749043650047556055447061426206646600397405754630663550354107590502317104827045773
1
ORCA
DFT-ωB97X
null
[ [ -0.6271558, 1.21623859, -1.52747929 ], [ 0.61536463, -0.60109331, -1.53124334 ], [ -0.04199703, 1.29262414, 1.59817617 ], [ 0.35156891, -0.78159072, 1.51741049 ], [ -0.60991079, 0.85704224, 0.76217955 ], [ -0.63221692, -0.0855791, 0.46611056 ], [ -0.081529, -0.98672612, -1.22560415 ], [ 0.84794243, -0.51896732, 1.35428707 ], [ 0.01735275, 0.17398384, -0.00092925 ], [ 0.03932246, -0.11759149, 0.59210406 ], [ -0.0330326, -0.20328758, -1.40696685 ], [ -0.24334164, -0.10523525, 0.94523614 ], [ 0.09581035, -0.56121971, -1.2750926 ], [ 2.71795267, 0.55782643, -1.73508418 ], [ -0.01396479, -0.36943899, 0.26634805 ], [ -0.33608926, -0.2751989, 0.48243091 ], [ -1.73511142, -0.47391999, 0.35070096 ], [ -0.17715167, 0.42155478, 0.06959611 ], [ 0.18493786, -1.98807077, 0.46835467 ], [ -0.54090262, -0.75152694, -0.70739184 ], [ 0.47151811, 0.26102929, 0.33745914 ], [ 0.31973799, 1.78613642, -0.1193927 ], [ -0.07103385, 0.04463572, 0.28527943 ], [ 0.69572213, 0.99836056, 1.202034 ], [ 0.19186025, -0.92028475, 0.23111495 ], [ -0.78392434, 0.31701253, -0.50383065 ], [ -0.62172877, 0.8132864, -0.89580743 ] ]
null
[]
null
null
null
-17,660.526204
null
1.303467
3.272454
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:11:31
1448512868327215520392955976032363730969169241230386829930117106660129801982802920798524974291158891624836199937839681430575904289438716587634533509524472
PO_1448512868327215520392955
{"dihedrals": [168.55, 187.62, 338.0], "hash": "5635797589653524289662381108294284586233964189950260779816560394362638528860168448309237185421377219785139983302520754352355873704852519684634540489256451", "id": "MD_5635797589653524289662381"}
MD_5635797589653524289662381
null
[ "test_300K_642" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8470916705112939177081888756737808668679036662074523129523258245119438569949319995638250343936752918312349670643645089564275093374409622700382807913054656
CO_8470916705112939177081888
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.57908744, 0.63514104, -2.23205347 ], [ -1.43657428, 1.00867945, -1.54763862 ], [ -2.87922564, 1.18624945, -3.51195645 ], [ -3.1544642, -0.24840038, -1.82570151 ], [ -0.64318533, 2.03809897, -2.15789082 ], [ -1.06267951, 0.63066854, -0.27758 ], [ 0.43516969, 2.45514295, -1.44594162 ], [ -0.93538092, 2.64359821, -3.28363986 ], [ 0.85304267, 1.66584168, -0.96719244 ], [ 0.97293061, 3.1497261, -1.83417392 ], [ -1.97944182, 2.1808285, -3.96680607 ], [ -2.11006709, 2.63116211, -4.96605619 ], [ -3.7529439, 1.01899581, -4.08551845 ], [ -1.62842055, -0.6062907, 0.1814176 ], [ -3.01272934, -0.35296585, 0.84032319 ], [ -0.96938206, -0.89646533, 0.99994297 ], [ -1.68872886, -1.4115053, -0.58880213 ], [ -4.24552313, -1.0099675, 0.37265301 ], [ -3.10613186, 0.48706733, 1.94703154 ], [ -5.41776864, -0.82556344, 1.06381497 ], [ -4.12233082, -1.59100068, -0.57412881 ], [ -5.48863003, 0.12230471, 2.12347646 ], [ -6.2130365, -1.45023198, 0.75498738 ], [ -4.32072931, 0.75538536, 2.54533298 ], [ -6.36611898, 0.27453135, 2.72254262 ], [ -4.40976011, 1.47875613, 3.33635586 ], [ -2.20390904, 0.92669681, 2.35374893 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6185753618525032412614622143385425827105765668170287758113527813617251367203399385186547127610000490979445935195209114497546726567267786780979981380920469
1
ORCA
DFT-ωB97X
null
[ [ -0.59623749, -1.78450209, -0.21177024 ], [ -0.43940755, 1.12469706, -0.76598283 ], [ 2.51664758, 1.5694398, 0.98506347 ], [ 0.28030791, 1.45179667, -0.56312585 ], [ -0.56722475, -0.28823124, 1.12176086 ], [ -0.02377321, -1.03226832, -1.01856117 ], [ -1.09579994, -2.13036937, 1.69477406 ], [ 0.22412076, -0.33100043, -0.58934202 ], [ 0.458887, 0.67579616, 0.27283336 ], [ 1.74814408, 1.61263818, -1.18827599 ], [ -1.56800073, -0.58640739, -0.44615835 ], [ -0.17465844, -0.09898423, 0.49539331 ], [ -0.80546572, -0.71534896, -0.37698095 ], [ -1.24804218, 0.58889331, 0.90528087 ], [ -1.58995133, -1.11683672, -0.88584968 ], [ 0.25890717, -0.31431487, -0.14869444 ], [ 0.23563696, 0.64322431, 0.27765926 ], [ 3.54635928, 1.12680007, -0.0327653 ], [ 0.74281461, -0.32901788, -0.61376479 ], [ 0.43199116, 0.91895131, 0.6293445 ], [ -0.59026169, 0.05074937, 1.03631139 ], [ 1.06499494, -1.06011893, -0.45406522 ], [ -1.35628956, -0.24273795, -0.11748903 ], [ -1.1819089, -0.15574655, -0.29678781 ], [ -0.66552184, 0.01222237, -0.10713001 ], [ 0.20844719, 0.19653578, 0.43917978 ], [ 0.18528468, 0.21414051, -0.04085719 ] ]
null
[]
null
null
null
-17,660.446607
null
1.448066
3.721212
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:37:17
6905330138081803103994237878099456573084333764727859649780181614622886258610517575747004115647296392633144508957185217166615977239939345500953396345854209
PO_6905330138081803103994237
{"dihedrals": [195.19, 272.87, 300.25], "hash": "5997953821744520398355435739639512196490732012717180746308364936927818714166029446457634006318533841651573884233018803936995208896003049799989973902337967", "id": "MD_5997953821744520398355435"}
MD_5997953821744520398355435
null
[ "test_300K_1538" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5275452460528678009938589809177705804681649493761047671080822621766482658452239712933124014243123169970478159751280026994554415883385519603837059218101959
CO_5275452460528678009938589
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.80355756, 1.69852635, -2.78554527 ], [ -1.98388291, 1.70575178, -1.70172821 ], [ -3.79552287, 2.71697297, -2.9740335 ], [ -2.59713896, 0.94127227, -3.55387497 ], [ -2.08020204, 2.76596605, -0.76917838 ], [ -0.94365813, 0.78987097, -1.53005793 ], [ -1.14124048, 2.77353037, 0.30104299 ], [ -3.00844847, 3.70340621, -0.8876254 ], [ -0.78254672, 1.81466689, 0.40063728 ], [ -1.48485433, 3.10649738, 1.21133125 ], [ -3.81282557, 3.67637444, -1.93896713 ], [ -4.54235781, 4.49796401, -1.89904101 ], [ -4.50416485, 2.83650026, -3.69975496 ], [ -1.31153419, -0.65312323, -1.3503829 ], [ -1.960168, -0.90172869, -0.01335002 ], [ -0.32707995, -1.1612475, -1.48784347 ], [ -2.03057954, -0.86730129, -2.24346434 ], [ -3.33302177, -0.81599855, 0.02215487 ], [ -1.33025618, -1.22996481, 1.18161042 ], [ -4.07520976, -0.96893435, 1.17635781 ], [ -3.91182716, -0.6985659, -0.95285025 ], [ -3.41774958, -1.42323921, 2.32166936 ], [ -5.1525951, -0.96265515, 1.10899681 ], [ -2.03111754, -1.57245458, 2.31752414 ], [ -3.99284678, -1.686818, 3.21935347 ], [ -1.3515602, -1.83098302, 3.11490016 ], [ -0.2322089, -1.22128898, 1.20954606 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
825325902168450933266226479676891019781798335845526594556409551871654504205777586754453795192535604037275717670093691297838893278248696297570783351257335
1
ORCA
DFT-ωB97X
null
[ [ -1.27726335, 0.42332575, -1.98393748 ], [ 1.15809772, -0.18188818, 0.72786273 ], [ 2.83616511, 0.14653562, 4.04615487 ], [ -0.36865077, 0.12749853, 0.20030688 ], [ 0.5685624, -0.45052141, 1.20237198 ], [ -0.58310393, -0.81098234, 0.29113404 ], [ -0.88187748, -0.69035993, -0.2599112 ], [ 0.9318758, -0.02371318, 0.77549718 ], [ 0.04049766, 0.68412868, -0.0412407 ], [ -0.07423339, 0.09448114, -0.87736697 ], [ -0.80844314, -0.17968225, -0.79217732 ], [ 0.03658041, -0.34635064, -0.47830279 ], [ -1.5528472, -0.27785833, -2.36526111 ], [ 0.07995748, 1.47366918, -1.63528155 ], [ -0.19331836, -0.04496397, -0.59885023 ], [ -0.82412173, 0.2121805, 0.07707211 ], [ 1.22724323, -0.17256739, 1.69975386 ], [ -1.93427775, 0.31143877, -2.00484687 ], [ 1.39981628, 0.22161877, -0.94387926 ], [ 0.42079338, -1.13373234, 0.41563777 ], [ 0.87281076, 0.17138765, 1.28464948 ], [ -0.34371679, -0.14279184, 0.86217376 ], [ -0.2425764, 0.23332066, 0.21706275 ], [ 0.28870271, 0.75337411, -0.37601552 ], [ 0.16814623, 0.16947121, -0.2777994 ], [ -0.68151934, -0.33390209, 0.84542747 ], [ -0.26329955, -0.2331167, -0.01023449 ] ]
null
[]
null
null
null
-17,660.398082
null
1.383025
4.943346
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:20
2067658751523118397837587454004963032531378912511972476022761922332599103823200959047112204736668537270291478205330756444594607625232659153088770692704185
PO_2067658751523118397837587
{"dihedrals": [121.56, 289.51, 270.45], "hash": "9792642183600287934482365753614910812830826145207188560912022114762524031230215269289832231113067611777852109455572068733555227825652196041238415176768875", "id": "MD_9792642183600287934482365"}
MD_9792642183600287934482365
null
[ "test_300K_919" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
9838735818495063225733705093347752511365860454183022337455896996619582947509791097018666579757948933726688670858705119446201073519261366300649963845845385
CO_9838735818495063225733705
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.61618052, 0.81678091, 1.81585726 ], [ -0.46677635, 1.04097577, 0.99058323 ], [ 0.48837056, 1.3313099, 3.10356376 ], [ 1.58342527, 0.31188646, 1.42373922 ], [ -1.718881, 1.61065683, 1.45328829 ], [ -0.45254149, 0.62985484, -0.38880847 ], [ -2.89699072, 1.66226461, 0.69575964 ], [ -1.7327593, 2.17165067, 2.68743229 ], [ -2.74097977, 1.56135411, -0.3207779 ], [ -3.42000173, 2.48004571, 1.00245338 ], [ -0.62131677, 2.05003922, 3.41621666 ], [ -0.57761296, 2.44038408, 4.43940741 ], [ 1.30834503, 1.15541663, 3.76343599 ], [ -0.54048986, -0.79916901, -0.60469082 ], [ -1.91906464, -1.41256325, -0.45926455 ], [ 0.1247832, -1.40707718, 0.11884563 ], [ -0.16057832, -0.91966718, -1.66260111 ], [ -2.72813018, -1.8205077, -1.50578746 ], [ -2.34413934, -1.6196512, 0.82771158 ], [ -3.99917825, -2.3962072, -1.310368 ], [ -2.37435679, -1.73022161, -2.48884987 ], [ -4.48325191, -2.61286338, 0.0051878 ], [ -4.55113428, -2.58112347, -2.1936667 ], [ -3.65456678, -2.17715626, 1.03174042 ], [ -5.43383153, -3.11522042, 0.02687174 ], [ -3.97550239, -2.40534567, 2.04438227 ], [ -1.72904643, -1.29702941, 1.6986868 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3770640526374711296811165181522060893744689551576142575842967161840372174971539637317522581669165594989942016987248661709803774108207223664429023996112241
1
ORCA
DFT-ωB97X
null
[ [ 0.76185719, -0.27264445, -1.10257248 ], [ -1.65595078, -1.00481239, -2.33542866 ], [ 1.23029899, -0.80177155, -1.20148207 ], [ -1.8983762, 0.86170377, 0.69231786 ], [ 1.48482616, 0.31804906, 0.70019233 ], [ -0.12092065, -0.37196935, 1.69682047 ], [ 1.40450028, 0.13645043, 0.06402954 ], [ -0.16343629, -0.25180546, -1.12550558 ], [ -0.18988978, 0.20168143, 0.94674887 ], [ -0.16770316, -0.27458623, -0.42253344 ], [ -0.44891119, -0.04683052, 1.63475833 ], [ -0.75692618, 0.39458649, -0.26837128 ], [ 0.34206326, 0.28357893, 0.81299762 ], [ 1.08816268, -0.68176415, -0.65037137 ], [ 0.85933101, 0.44299715, 0.32200103 ], [ -0.52112653, 1.25587289, -1.07562857 ], [ -0.26344731, -0.03230543, 1.09018245 ], [ -1.35486754, -0.47219294, 0.69513303 ], [ -2.35620537, -0.47592982, 1.33092767 ], [ 1.62588921, 0.91221602, 1.36135195 ], [ 0.50939492, 0.32202887, -1.53631087 ], [ 1.43440703, 0.80172885, -2.28848018 ], [ -0.8343845, -0.61296029, -0.72106652 ], [ 0.8786769, -0.45206659, 0.85905495 ], [ -0.38949861, -0.03450662, 0.97975839 ], [ 0.05927339, 0.27368362, 0.19712549 ], [ -0.55703692, -0.41843175, -0.65564895 ] ]
null
[]
null
null
null
-17,660.276712
null
1.514031
3.034147
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:27:20
3561692258546073930108167788348633692324630343672427537647318835453817384888796491411297983194594883051620367195497122020915185696317209314353972182650874
PO_3561692258546073930108167
{"dihedrals": [255.74, 77.78, 281.6], "hash": "6768084366786018822229107150603993995543236853228113762472298983715063560766480512537344444127088619928299741650337145262312018243505572632255808140710781", "id": "MD_6768084366786018822229107"}
MD_6768084366786018822229107
null
[ "test_300K_371" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
4010812263016573845576149243822259262464669403216591274850007134690344898429319222956226265152815599556614313876974879353617988207242702424981463103430493
CO_4010812263016573845576149
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.40650212, 1.36681757, 0.95678908 ], [ -0.97802405, 1.3132463, 1.21797057 ], [ 1.03235477, 2.623931, 0.94766842 ], [ 0.94898078, 0.46850296, 0.59936822 ], [ -1.62908695, 2.49763162, 1.51661319 ], [ -1.69128484, 0.13881131, 1.39190576 ], [ -2.95016567, 2.47104692, 1.82322196 ], [ -1.06064403, 3.71239089, 1.35478369 ], [ -3.20752126, 1.63917998, 2.37753875 ], [ -3.48283023, 3.32043576, 2.06531715 ], [ 0.29195141, 3.76811934, 1.1403057 ], [ 0.78564438, 4.80196177, 1.0173742 ], [ 2.09611188, 2.69263956, 0.71461248 ], [ -1.20425579, -0.9628252, 0.5739593 ], [ -2.22390861, -2.08209691, 0.30645258 ], [ -0.34838036, -1.30549039, 1.09460711 ], [ -0.82992905, -0.56910502, -0.43029591 ], [ -3.31742744, -2.20456865, 1.08538935 ], [ -1.91538304, -2.96255346, -0.73850105 ], [ -4.1592237, -3.31140276, 0.90955402 ], [ -3.44853893, -1.60997331, 1.93008976 ], [ -3.95049996, -4.13506515, -0.17403819 ], [ -4.92698685, -3.62836922, 1.62895832 ], [ -2.8967679, -3.89851218, -1.07507324 ], [ -4.61401151, -4.96035559, -0.3609922 ], [ -2.71293276, -4.46024889, -1.97680922 ], [ -1.00534557, -2.93197705, -1.23359126 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7564552918301572028337311766814689898645981453791092214150799268811096046289683368889961603177204857450205450906230584177711946055155664023075936261955388
1
ORCA
DFT-ωB97X
null
[ [ -0.86850071, -0.0814916, -0.57266075 ], [ 1.91373063, -1.60841394, 0.56251417 ], [ 0.70738165, -0.46328467, -0.33338791 ], [ -0.24458921, 0.59869269, 0.62431552 ], [ 0.1837957, 2.7011877, -0.68500439 ], [ -0.02194115, -0.28516643, -1.340954 ], [ -1.95264035, -0.95754977, 1.19372238 ], [ 1.47066252, -0.25031675, 0.49459893 ], [ -0.09218295, 0.78166588, -0.69719942 ], [ 1.10962461, -0.58682398, -0.21996346 ], [ -1.21408297, 1.03380528, -0.37201525 ], [ -1.04533755, -1.64572282, 0.34881856 ], [ -0.13930569, -0.01548765, 0.08817593 ], [ -0.61760388, 1.2223984, -1.18391688 ], [ 2.6430977, 1.63135877, -0.46411783 ], [ 1.14780783, -0.97358352, 0.53564316 ], [ -0.56387366, -0.26488132, 1.14466282 ], [ -1.4085545, -2.01676817, 0.23851237 ], [ -3.11275654, -0.21175939, 1.11339022 ], [ -0.03157715, -0.32633312, 0.19504805 ], [ -0.23112115, 1.38397452, 1.27560119 ], [ 0.13034906, 0.03946159, -1.14507411 ], [ 0.16904537, 0.62241919, -0.18458841 ], [ 0.99696458, 0.23610864, 0.79606316 ], [ -0.31835388, -0.33440961, -0.06875608 ], [ -0.29913942, -0.61352472, -0.09044061 ], [ 1.68910109, 0.38444478, -1.25298737 ] ]
null
[]
null
null
null
-17,660.326616
null
1.55807
3.312663
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:19:51
8910161956964411808772727452564395642843146210118260750597583705216689909214429885306895132331265291690083380329730141182113983006898278765408388180873556
PO_8910161956964411808772727
{"dihedrals": [155.75, 202.4, 163.97], "hash": "5489186818670143101402655696319785113062267663326515405393787544519273993510294475302199638683557874765698600956565464378600836314069270172331752238202574", "id": "MD_5489186818670143101402655"}
MD_5489186818670143101402655
null
[ "test_300K_490" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
1478841379388816488670147388756853274669227674443186252763832994683125761416461859280393314388626325001179529747423853004789390436590448493987095860595985
CO_1478841379388816488670147
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.4627304, 0.97159031, -2.14948385 ], [ -1.36287157, 1.23112228, -1.37415864 ], [ -2.69912725, 1.89282966, -3.21699633 ], [ -3.09948159, 0.14246065, -2.09737969 ], [ -0.48092738, 2.32381896, -1.56341739 ], [ -1.03381483, 0.56231038, -0.18545168 ], [ 0.54838484, 2.59517922, -0.68676354 ], [ -0.67927877, 3.06518024, -2.58823725 ], [ 0.70854133, 1.87355222, -0.0081137 ], [ 1.35653961, 3.04951501, -1.10736915 ], [ -1.68663565, 2.83644271, -3.49713455 ], [ -1.6979118, 3.48973166, -4.36303538 ], [ -3.4675623, 1.61115137, -3.97970045 ], [ -1.68587599, -0.65663232, 0.2381627 ], [ -3.13589495, -0.61167362, 0.57255495 ], [ -1.18118393, -0.94421331, 1.16899763 ], [ -1.64198744, -1.42894192, -0.5010268 ], [ -3.98935059, -1.59245139, 0.04038674 ], [ -3.5992426, 0.27889757, 1.53062501 ], [ -5.32241418, -1.44289576, 0.27747756 ], [ -3.61518334, -2.41338497, -0.54850756 ], [ -5.77503845, -0.43013856, 1.1497792 ], [ -6.06151511, -2.11441034, -0.26504937 ], [ -4.95089263, 0.31356779, 1.90184107 ], [ -6.82249864, -0.24988669, 1.2687305 ], [ -5.3446805, 0.93245286, 2.78558162 ], [ -2.96017862, 0.89224292, 2.12741074 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12964169324844353374068028867364297313967883121034005484788691598328912390521409760597067885281118330512568132649953738593993380414696833809180441407519887
1
ORCA
DFT-ωB97X
null
[ [ 0.97383958, 2.50908108, -1.36399913 ], [ -0.11775079, -1.45042713, 2.89686883 ], [ 1.32440144, -0.63369803, -1.45990079 ], [ -0.8238212, -1.22877726, 0.74380079 ], [ -0.74716917, -1.01218574, 0.36881852 ], [ -0.51306484, -0.81135658, -0.10319627 ], [ -0.15381756, 0.17416616, -0.30340063 ], [ -0.19535269, 1.78939316, -3.33546793 ], [ 0.27005054, -0.15855572, 0.10345528 ], [ -0.36145128, -0.18865571, 0.23529823 ], [ -0.63003692, -0.6988073, 2.28115568 ], [ -0.08529389, 0.03445369, -0.017223 ], [ 0.53441832, 0.64429591, 0.76654074 ], [ 0.23548704, 0.85553857, 0.22649078 ], [ -0.1100235, 0.35918037, 0.51082715 ], [ 0.50100276, -0.00735405, -0.42101686 ], [ 0.97806653, -0.64014923, -0.79188216 ], [ 0.50607388, 0.94905434, 0.20052037 ], [ -0.76395118, -0.192524, 0.80524017 ], [ -2.17144829, -0.42708468, -0.51813671 ], [ 0.21605944, -0.11854202, -0.40923094 ], [ -1.89665694, -1.66133061, -1.07289774 ], [ 0.85838839, 0.91509655, 0.9016776 ], [ 1.30388805, 1.63452931, 1.45030048 ], [ -0.84103827, -0.37661299, 0.06255118 ], [ 0.7434608, -0.72539569, -1.65074895 ], [ 0.96573974, 0.46666762, -0.10644469 ] ]
null
[]
null
null
null
-17,660.132225
null
1.492604
3.790176
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:56:35
9231475865087949556690770274629737038995271620412671513762374937619981563917285405110994647827479095309552737685253642140719035645033904128973141535713465
PO_9231475865087949556690770
{"dihedrals": [184.73, 295.21, 304.25], "hash": "11615817858888364449666174378937512378624182009389483938789451142111992567138230217491951834306814302641192044483000120252519701895530249533169265737744276", "id": "MD_1161581785888836444966617"}
MD_1161581785888836444966617
null
[ "test_300K_1499" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8443434472450827738732696683432460316196688201335599820976834383279127947658724881535841729606142347772506119229721659450426181735341739563054214899187406
CO_8443434472450827738732696
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.53794485, 2.27444773, 0.01720836 ], [ -1.38778737, 1.56027227, -0.28554581 ], [ -2.86108319, 3.30370708, -0.72495348 ], [ -3.19899693, 1.8980874, 0.74282273 ], [ -0.57421677, 2.03145414, -1.33149156 ], [ -0.99288869, 0.44186319, 0.51784389 ], [ 0.54840964, 1.29422731, -1.76335871 ], [ -0.95387645, 3.06151587, -2.13748486 ], [ 1.05431961, 0.74070715, -1.00581158 ], [ 1.02823871, 1.79177773, -2.528511 ], [ -2.03543449, 3.73453236, -1.81955924 ], [ -2.42480706, 4.48948906, -2.50351881 ], [ -3.72767224, 3.91459355, -0.49020536 ], [ -1.39069939, -0.81089669, -0.0336874 ], [ -2.93997666, -0.84008213, -0.17270876 ], [ -1.08614227, -1.65880002, 0.54226882 ], [ -0.91581121, -0.95301302, -1.03779932 ], [ -3.58015754, -0.35670981, -1.29882802 ], [ -3.75394666, -1.32912872, 0.8536661 ], [ -4.93527244, -0.45811346, -1.48217616 ], [ -2.92366343, 0.11940482, -2.02946556 ], [ -5.74030399, -1.0173912, -0.50639561 ], [ -5.37497421, -0.00883569, -2.36518389 ], [ -5.18077966, -1.37356, 0.71457487 ], [ -6.79797667, -1.14471262, -0.79720228 ], [ -5.77289548, -1.62618841, 1.545982 ], [ -3.301985, -1.79515417, 1.69716955 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1726688339148227682068402995565061863896009296369375010157323979917970145456988452427537069026993107864178414511018823996511575382685818655486477930034309
1
ORCA
DFT-ωB97X
null
[ [ 1.5602488, -2.91810854, 1.06400173 ], [ 1.31845081, -0.72007129, 0.80872816 ], [ -0.66935955, 4.77071654, -3.02199798 ], [ -0.68038884, -0.40403577, 1.23685197 ], [ 0.10020237, -1.11095429, -0.78441475 ], [ 0.12148588, 1.00078906, -0.68343138 ], [ -0.24247741, 0.09350273, 1.23903845 ], [ 1.02291193, -0.34084579, 0.3134182 ], [ -0.72877694, 1.42161214, -1.77873989 ], [ 0.14654933, -0.66306283, 0.97809378 ], [ -1.52681119, -1.45309579, 1.25715038 ], [ 0.43563215, 0.18691862, 0.0962851 ], [ -0.21120519, -0.12241632, -0.07723756 ], [ -1.8674978, 0.74935721, -2.06619042 ], [ 0.43677363, -0.95146416, 0.85725322 ], [ 0.53677817, -0.15556067, 1.13191855 ], [ -0.37152357, 0.22284442, 0.4521518 ], [ 1.28624556, 0.48637989, -0.7070992 ], [ -1.38584202, -0.000214, -0.97497163 ], [ -0.04866343, 0.43209583, -0.4207412 ], [ -0.37468452, -0.05479949, -0.29345412 ], [ -0.78650502, 0.06836176, -0.11056608 ], [ -0.10764852, -0.25551695, -0.23375943 ], [ 2.17235415, 0.41048453, -1.04993787 ], [ 0.34703168, 0.12099167, 0.80903406 ], [ -0.80197198, -0.76052331, 0.96307986 ], [ 0.31869151, -0.05338519, 0.99553624 ] ]
null
[]
null
null
null
-17,660.279805
null
1.538604
5.686849
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:00
11338558584480813496474687950730150007412190442962794979015874404898542589090967992462611802470104317909357678655102239032917803645584034293285362548313849
PO_1133855858448081349647468
{"dihedrals": [272.59, 300.36, 268.97], "hash": "4418932783531698007317965790781697620077630674679472263205846055971276566525870252938195195404685090235485860817721806907479998612545118331079556194286780", "id": "MD_4418932783531698007317965"}
MD_4418932783531698007317965
null
[ "test_300K_1384" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
2212512413208238175573364719233130901378268991178967331642807746687150550074712995388884694559151707683936585885818499077465550101838798209341697476167462
CO_2212512413208238175573364
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.91425501, -0.16763157, 2.10671106 ], [ -0.39836745, 0.3358933, 0.93662102 ], [ -0.82187577, 0.63007085, 3.27539937 ], [ -1.31218219, -1.15215009, 2.19223852 ], [ 0.23261103, 1.61018511, 0.91712553 ], [ -0.42369911, -0.23171826, -0.31156024 ], [ 0.85935874, 2.08848842, -0.1927898 ], [ 0.29978954, 2.32212789, 2.05193383 ], [ 0.49075419, 1.74718778, -1.12353677 ], [ 1.25121615, 3.05354744, -0.28691083 ], [ -0.23127003, 1.84172243, 3.16643261 ], [ -0.08640924, 2.46365174, 4.04981576 ], [ -1.19658154, 0.33712657, 4.22202484 ], [ -1.11227904, -1.51468329, -0.35178231 ], [ -2.63006511, -1.42794325, -0.36167031 ], [ -0.74463169, -2.1156392, 0.47655371 ], [ -0.6918409, -2.02075801, -1.27544044 ], [ -3.31046756, -2.52708116, 0.18041797 ], [ -3.34259197, -0.36046238, -0.83444731 ], [ -4.67336127, -2.48434257, 0.27289014 ], [ -2.81214785, -3.35477312, 0.65795637 ], [ -5.41088512, -1.45216768, -0.32145783 ], [ -5.21119504, -3.23597776, 0.80990685 ], [ -4.73915698, -0.35082708, -0.83854238 ], [ -6.51804384, -1.44690398, -0.31950644 ], [ -5.18659412, 0.6357938, -1.07478698 ], [ -2.77495543, 0.47670322, -1.19702889 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6815803972496376221311342878707537108310212795731129545682414408761572632242508144461259121048870985328083564373746071328042865846146089552614257858493592
1
ORCA
DFT-ωB97X
null
[ [ 0.40684091, 0.90946242, 0.81435846 ], [ 0.19900271, 0.60651709, -0.9994812 ], [ -0.19628773, -0.86898743, -1.15850069 ], [ -0.51124526, -0.59572408, -0.16184883 ], [ -0.12490721, 0.74588115, 2.29235513 ], [ -0.97345124, -1.58176459, 0.18566001 ], [ -0.01769239, 0.41735648, -3.27800674 ], [ 0.52088081, 0.43629203, -1.55620261 ], [ 0.68083423, 0.3396283, 1.81874646 ], [ -0.85034944, -1.36301348, 0.99113718 ], [ 0.6579923, 0.80159132, 0.56182504 ], [ -0.173734, 0.09113331, -0.01190053 ], [ -0.4364576, -0.63321687, 0.76199942 ], [ 1.18453307, 0.54327028, -1.52873362 ], [ 1.05228218, -1.47787389, 0.48496404 ], [ -0.11006855, -0.21411206, 0.25956725 ], [ -0.67675361, 0.64832808, 0.76107382 ], [ 0.15559804, 0.63894497, 0.36781292 ], [ -0.02201065, 0.35538613, -0.31079942 ], [ -1.19835902, 0.2715636, -0.78198847 ], [ 0.50840968, -0.2022747, 0.02872785 ], [ -0.73416877, 0.673084, 0.13868565 ], [ -0.27816039, -0.7070694, 0.16049197 ], [ 0.46059231, 0.77395911, 0.33520126 ], [ 0.67804672, -0.12435192, 0.22980814 ], [ -0.29196883, -1.02147902, -0.25015543 ], [ 0.09060172, 0.53746917, -0.15479705 ] ]
null
[]
null
null
null
-17,660.75401
null
1.264554
3.304516
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:23:35
4657376605287502658898920835588896862111102666122258228432286917374535659792498597243774909066748670398882235010070572038441963604394362193877759494281244
PO_4657376605287502658898920
{"dihedrals": [182.48, 78.39, 26.1], "hash": "7642554751972345589763895809272110356560733511548900500918279643581242912668897674813741117555171059217129235244039044054668335424204326613831611770903581", "id": "MD_7642554751972345589763895"}
MD_7642554751972345589763895
null
[ "test_300K_1135" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3713886418953818783657546147492435303427274997505828752002312578655694445200029966794901826245774348966902265727659622513357486754126684100310497175719219
CO_3713886418953818783657546
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.14897106, 1.52595685, -1.85540835 ], [ -2.06550075, 1.97298317, -1.14853764 ], [ -4.2334381, 2.30408567, -2.04157901 ], [ -3.05700987, 0.56903699, -2.35361644 ], [ -2.15366044, 3.29033597, -0.6294849 ], [ -0.87459956, 1.30721986, -0.87016263 ], [ -1.06925757, 3.89017645, -0.04295297 ], [ -3.21045851, 4.08176805, -0.77323545 ], [ -0.26250592, 3.32758677, 0.21674072 ], [ -1.19826531, 4.68011941, 0.54020751 ], [ -4.20015187, 3.65824565, -1.54081134 ], [ -4.93593789, 4.36922749, -1.86251006 ], [ -5.13614873, 1.97338571, -2.62261352 ], [ -0.84144484, -0.10014811, -1.08046771 ], [ -1.69994337, -0.85083286, -0.19838279 ], [ 0.23099189, -0.35080568, -0.81847732 ], [ -0.95759443, -0.40336403, -2.12179773 ], [ -2.29979838, -2.04914545, -0.76922816 ], [ -1.93858069, -0.53368223, 1.10378285 ], [ -3.18973199, -2.79817193, -0.04815577 ], [ -2.15946776, -2.32641272, -1.76171056 ], [ -3.44049404, -2.45675552, 1.3225945 ], [ -3.69881681, -3.65339421, -0.61116307 ], [ -2.78295685, -1.35587775, 1.87732589 ], [ -4.09646984, -2.98844996, 1.95873 ], [ -2.86778732, -1.17790823, 2.95915497 ], [ -1.34954731, 0.25548603, 1.51379046 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4420552759929209834648045273150567725356557052892735691448037282716954629544758172152555571465841475969363046097808919013977914982455472818582044276795116
1
ORCA
DFT-ωB97X
null
[ [ 1.53708551, -1.99816229, -0.30010261 ], [ 0.80420628, 1.03898651, 1.00995036 ], [ -2.85438906, 3.25844093, -0.60322172 ], [ -0.31846701, -0.37240529, 0.12820561 ], [ 0.60173506, 0.0184409, 0.28903133 ], [ -0.78039452, 0.2685479, -0.57853485 ], [ 1.38696381, -1.1801028, 0.12258458 ], [ -0.06991022, 0.46285066, -0.63338567 ], [ -0.50313499, -0.04974705, -0.20667369 ], [ -0.54897278, 0.7658898, 0.29694744 ], [ 0.19523702, -2.91239676, -0.5655509 ], [ -0.65767893, 0.33637539, 0.30800468 ], [ 1.12112529, 0.26103103, 0.48751685 ], [ 3.06779313, 1.04456732, -0.07961299 ], [ -2.13486412, -3.31147615, -1.17484948 ], [ -0.84828074, 0.25520014, -0.39662981 ], [ -0.22406262, 0.29606338, -0.31759525 ], [ -0.06018596, 2.17681596, 2.40391955 ], [ -0.21270137, -0.95964895, 0.55609521 ], [ -1.06800545, -1.02478119, 0.6562339 ], [ 0.58933314, -0.18859661, -1.93930098 ], [ 1.16520298, 0.94994911, -1.38668514 ], [ 0.61117173, 1.09372864, 1.27864436 ], [ 0.12278775, -0.28444696, 0.1292131 ], [ -0.74457532, -0.85990834, 0.40083136 ], [ -0.17023651, 0.11210617, -0.45913029 ], [ -0.00678209, 0.80267854, 0.57409505 ] ]
null
[]
null
null
null
-17,660.443509
null
1.61588
4.373654
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:24:36
927781331417127414053056308589034221997833707959894128627578662403788988896596256944199769781052654422080736401320503651218372900167168398634667755194648
PO_9277813314171274140530563
{"dihedrals": [165.55, 293.96, 324.28], "hash": "3912509274378839245484217658274491218812923017241756781148124224939436097428007541781701455470490442935327918819240396506041048343313451138363346695194544", "id": "MD_3912509274378839245484217"}
MD_3912509274378839245484217
null
[ "test_300K_812" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3428646510802394981515496757161493193673494940934525180566133543797697977977634047821756592507094061266405838288131465197811005000202950088754835610384328
CO_3428646510802394981515496
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.75110462, 0.0810865, 2.10098391 ], [ -0.8025209, 0.71681025, 1.38025797 ], [ -1.92486626, 0.51671928, 3.40153623 ], [ -2.41479334, -0.62327872, 1.725434 ], [ 0.00964065, 1.82258868, 1.93343051 ], [ -0.64091006, 0.4369011, -0.03398548 ], [ 0.88314415, 2.52371769, 1.15092951 ], [ -0.4263953, 2.26829289, 3.10217608 ], [ 0.94645872, 2.30934528, 0.12840471 ], [ 0.83263281, 3.45959571, 1.48678066 ], [ -1.17762382, 1.54938786, 3.90707401 ], [ -1.28401426, 1.92853295, 4.96632894 ], [ -2.57801347, -0.10555855, 3.99773014 ], [ -0.67461616, -0.95485372, -0.44696584 ], [ -2.12301407, -1.36490064, -0.7991355 ], [ -0.20432203, -1.66095507, 0.35638394 ], [ -0.11055421, -1.16351658, -1.3598256 ], [ -2.29270802, -2.72750794, -0.98135731 ], [ -3.13884565, -0.45349545, -0.95108487 ], [ -3.525334, -3.18036916, -1.36057278 ], [ -1.60497732, -3.50168811, -0.76132377 ], [ -4.54074252, -2.24406563, -1.61345868 ], [ -3.79336082, -4.1869123, -1.70170758 ], [ -4.38336119, -0.87350668, -1.37854325 ], [ -5.50466135, -2.63197972, -1.9174573 ], [ -5.11317452, -0.08753146, -1.54464511 ], [ -2.99165047, 0.57272218, -0.69940998 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11989906666900295456098921939700087342342113258202337036254636796947730742218603280713401412650054658359329451294604613107718217224376527983819371724502736
1
ORCA
DFT-ωB97X
null
[ [ 0.80898747, 1.56470095, 0.86787306 ], [ 2.09418988, 0.45562166, -3.08210491 ], [ -0.25631863, -1.25943887, 1.54279163 ], [ -0.91450875, -1.44039094, -0.99041251 ], [ -3.89520738, -2.40344568, -1.20328526 ], [ 1.01543686, -0.48444011, 1.2527407 ], [ 0.14590622, -0.77628528, -0.48439532 ], [ 3.2602669, 1.39770999, -0.20234287 ], [ -0.46425778, 0.44164021, 1.63265866 ], [ 0.63853744, 1.08226536, -0.43355874 ], [ -1.40936369, 0.24549234, 1.00769277 ], [ -0.02835129, -0.46251117, -1.23564537 ], [ -0.24725691, 0.29959606, 0.51604352 ], [ -0.86780695, -0.28661871, 1.77660163 ], [ 2.53667348, -0.3802995, 1.04565589 ], [ -0.94996923, 1.31386562, -1.08348958 ], [ 0.4723715, 0.89157037, -0.02190941 ], [ -1.19899177, -0.23242408, 0.00117592 ], [ -0.12730126, -0.10503094, -0.03807547 ], [ -1.96161603, 0.55475733, -1.57313229 ], [ 1.48926429, -0.24564021, 0.16420013 ], [ -0.76030298, 0.27402867, 0.281977 ], [ 0.59321141, -0.06674538, 0.7057555 ], [ 0.33440429, -0.71547733, -0.16114355 ], [ -0.20612494, 0.04694592, -0.23615803 ], [ -0.50206691, -0.43544675, -0.04338008 ], [ 0.40019478, 0.72600047, -0.006133 ] ]
null
[]
null
null
null
-17,659.869241
null
1.666757
4.732556
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:23:58
1832837360185154497991288726870170960702647205751563456274282979729860112100713360812591785215974558469257548221545479107824013263110698837402180446991756
PO_1832837360185154497991288
{"dihedrals": [142.47, 90.84, 12.15], "hash": "6295956514345338958552428472355100753778458652295466775876378218020748209118468643767030242760680473706431035508234067551823848182973549670796014665484063", "id": "MD_6295956514345338958552428"}
MD_6295956514345338958552428
null
[ "test_300K_1040" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
2051400303332402356359587335863690948222877988460063553618031289236910862565981219062478688150613801191918520716575908241053987052347572927558883285205186
CO_2051400303332402356359587
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.64768585, 0.06391574, 2.17235998 ], [ -0.8440719, 0.69029728, 1.31880737 ], [ -1.82695214, 0.62265023, 3.4654621 ], [ -2.30635119, -0.81984034, 1.89414523 ], [ -0.00989987, 1.77059212, 1.77092541 ], [ -0.57423896, 0.37879737, -0.00030021 ], [ 0.73321777, 2.49541905, 0.82957844 ], [ -0.18737372, 2.27301844, 2.98049459 ], [ 1.17698921, 2.01639033, 0.04991348 ], [ 1.00346763, 3.39157958, 1.21579583 ], [ -0.94923269, 1.65861071, 3.87650701 ], [ -0.8659247, 2.05418831, 4.90474642 ], [ -2.46769326, 0.18936255, 4.16539558 ], [ -0.71618232, -1.01164049, -0.34765767 ], [ -2.13309586, -1.30292921, -0.75019045 ], [ -0.3453946, -1.61534097, 0.44171226 ], [ -0.05757838, -1.17442329, -1.25422186 ], [ -2.35094252, -2.61212854, -1.19476892 ], [ -3.27244706, -0.43758159, -0.67359781 ], [ -3.5830687, -3.1333815, -1.58944964 ], [ -1.43036472, -3.30060793, -1.20897217 ], [ -4.71679658, -2.31171777, -1.42538271 ], [ -3.67840236, -4.20085204, -2.00774343 ], [ -4.51639552, -0.98082796, -1.00875717 ], [ -5.7206086, -2.69405549, -1.74421212 ], [ -5.39477632, -0.39067837, -0.7846129 ], [ -3.15033627, 0.57804721, -0.40312407 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9022034971024933364952600558670251184174083859383667716412674953944377404786863453074172551579208516940023687527678065643299211052089141298833813818074997
1
ORCA
DFT-ωB97X
null
[ [ -3.16235799, -1.5623007, 1.79988474 ], [ 3.25725532, 1.11446716, -1.98359482 ], [ 2.71878241, 1.08233961, -0.05386413 ], [ 0.98928052, 1.24182994, 0.14875526 ], [ -1.61087339, 0.72386941, -0.93615576 ], [ -0.00744051, -1.01865423, 0.25046703 ], [ -0.85643751, -0.6200902, 1.30517109 ], [ 1.99437623, 0.43417776, -0.18544946 ], [ -0.20648607, 0.50097972, 0.44738769 ], [ 0.66941532, -0.2590366, -0.49262895 ], [ -1.7478974, -0.98731678, -0.68746108 ], [ -0.48752728, -0.2487834, -0.49799889 ], [ -1.09261838, -0.86977165, 1.05781266 ], [ -0.03975597, 2.30020313, -2.08176085 ], [ -1.72338005, -0.66567448, -0.07734712 ], [ 0.22085344, -0.8639863, 1.03582608 ], [ -0.51411129, 0.24187831, 0.95615014 ], [ 1.64857122, -1.40326394, -0.10747321 ], [ 1.24258917, -2.43790393, -0.76050489 ], [ -0.70604289, -0.71670836, -0.2002728 ], [ -1.40491212, 0.94961277, -0.149516 ], [ 0.35616049, -0.20930275, -0.82158026 ], [ 0.20730292, 1.77143835, 0.80568241 ], [ -0.42346536, -0.35950192, 0.58473347 ], [ 0.89093033, 0.52598264, 0.55152458 ], [ -0.20460191, 0.32933653, -0.3557778 ], [ -0.00760923, 1.00617991, 0.44799083 ] ]
null
[]
null
null
null
-17,660.264251
null
1.743278
3.97321
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:39:02
8030692965941855215586605892840918913192799014763393808564179113160570226486157118612130527246062650240174824765090901075646786029186855221655650019464282
PO_8030692965941855215586605
{"dihedrals": [146.72, 87.8, 352.61], "hash": "1684936020162766552641014967707433766977865176424488656985805517576870248702774527254206999746358698535503883967692473410823845147008110705970001934609452", "id": "MD_1684936020162766552641014"}
MD_1684936020162766552641014
null
[ "test_300K_1038" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8244387798502557865186018759785201830942116666111861107843074556312553879143001255472542594486987756276237013748288438713967872704825221841483806459528063
CO_8244387798502557865186018
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.35709555, 1.59516212, 0.80427744 ], [ -0.92500599, 1.35805365, 0.48002939 ], [ 0.75564535, 2.9316185, 1.02001952 ], [ 1.05015168, 0.79417321, 0.90406684 ], [ -1.86816686, 2.4501619, 0.31924745 ], [ -1.53869547, 0.10908576, 0.4923289 ], [ -3.11582986, 2.12764407, 0.10996143 ], [ -1.41714881, 3.70036431, 0.30537383 ], [ -3.36617201, 1.14953772, 0.05855874 ], [ -3.8087247, 2.86391533, 0.18306143 ], [ -0.12207081, 3.92689813, 0.66710843 ], [ 0.14792516, 5.01192237, 0.77300684 ], [ 1.73831697, 3.21397515, 1.39621696 ], [ -0.99611844, -0.94254642, 1.1813417 ], [ -1.95582693, -2.11325431, 1.10569309 ], [ -0.96745079, -0.6046424, 2.24313394 ], [ 0.02247652, -1.25659313, 0.9306293 ], [ -2.30293146, -2.76734114, 2.26069564 ], [ -2.58796487, -2.4077558, -0.12388958 ], [ -3.10889026, -3.89742501, 2.16853994 ], [ -1.8240314, -2.5094284, 3.19485455 ], [ -3.77936949, -4.21721354, 0.98843586 ], [ -3.35789538, -4.45909422, 3.04168252 ], [ -3.55184614, -3.46110238, -0.13711466 ], [ -4.40703963, -5.11004349, 1.0096799 ], [ -4.11756297, -3.67723184, -1.08165037 ], [ -2.48283984, -1.82158998, -1.02390781 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5790646973493353318431334139274204005795800808210767000203403027746946545368920361733731453404688356035810642557878120981884969686465573430669106355797423
1
ORCA
DFT-ωB97X
null
[ [ 0.64188628, 0.86643542, 0.39239592 ], [ -2.01217238, -0.64291524, 0.5422499 ], [ 0.4317887, 0.54259166, -0.6029577 ], [ 0.5362973, -0.66839239, 0.35642005 ], [ 4.31448063, -0.14506835, 0.01528688 ], [ -0.13153085, 1.58985791, -2.17963066 ], [ -2.97343117, 0.0295609, -0.42923274 ], [ -0.11239315, 0.12471768, 0.31514885 ], [ -0.12951247, 0.27850901, 0.18157172 ], [ 0.0354817, -0.37688538, -0.21695992 ], [ -0.81426903, 0.7418296, 0.50690428 ], [ -0.18923403, -1.1047521, -0.21075565 ], [ 0.00379247, -0.30472354, -0.2077255 ], [ -0.11841551, -0.65072607, 2.37071561 ], [ -0.04179623, 1.42602309, -1.7506276 ], [ 0.38382277, -0.404494, -0.16206783 ], [ 0.12822753, 0.23499339, -0.58393245 ], [ 0.27453776, -1.47172275, 0.02331503 ], [ -1.38747869, -1.46233307, 1.15679492 ], [ -0.69066988, 0.57057193, -0.1013682 ], [ -0.00310364, 0.13309177, 0.24789975 ], [ 0.43826212, -0.61319476, 0.82666616 ], [ 0.04342506, -0.41157801, 0.70041574 ], [ 0.41867397, 0.97331136, -1.72290717 ], [ -0.14288178, 0.30020535, -0.30451223 ], [ 0.63302002, 0.20669663, 0.88031161 ], [ 0.4631925, 0.23838995, -0.04341876 ] ]
null
[]
null
null
null
-17,660.603274
null
1.335154
4.316946
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:30:44
8161652215177002160341352388266638486151162791874122906178643563062067163512474517089559402968494166831499009557035113818130283914968741069992636945448040
PO_8161652215177002160341352
{"dihedrals": [208.99, 174.84, 42.6], "hash": "13136097072662498947707417998300941633860473537121419871469679563423478862886106520249772468413645711919568525935340081401531118266709205441012844163624330", "id": "MD_1313609707266249894770741"}
MD_1313609707266249894770741
null
[ "test_300K_517" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6775110219074581969239839454345973462740366652263745437592174056549506784320308555991712099268792826385867816171312695964386288907715033890683863934345979
CO_6775110219074581969239839
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.8444904, 1.35646889, -2.70838055 ], [ -1.78859363, 1.36812831, -1.80888724 ], [ -3.83133949, 2.38101722, -2.58508542 ], [ -2.94253241, 0.4399096, -3.35262849 ], [ -1.51736976, 2.57573034, -1.05069016 ], [ -0.84118431, 0.36524432, -1.65966481 ], [ -0.37941844, 2.52094892, -0.23802134 ], [ -2.41919912, 3.50221405, -0.9847167 ], [ 0.23577855, 1.70993962, -0.21935836 ], [ -0.36330106, 3.29149559, 0.39416355 ], [ -3.53776168, 3.43847304, -1.76299009 ], [ -4.18083286, 4.30687693, -1.78838284 ], [ -4.76506124, 2.3384218, -3.24979879 ], [ -1.49739359, -0.86002685, -1.24595442 ], [ -2.31781984, -0.81458571, 0.01161874 ], [ -0.72024829, -1.62841711, -1.19982893 ], [ -2.21227, -1.16252037, -1.96021208 ], [ -3.72034051, -0.64195294, 0.04841913 ], [ -1.70947057, -0.99618371, 1.30983468 ], [ -4.5412372, -0.44963071, 1.21783929 ], [ -4.22048664, -0.69327429, -0.86817339 ], [ -3.8280309, -0.5872957, 2.4495743 ], [ -5.64695649, -0.36394241, 1.148154 ], [ -2.42993458, -0.74905276, 2.46939014 ], [ -4.39059525, -0.43301695, 3.37738606 ], [ -2.07227715, -0.88003328, 3.45406759 ], [ -0.62424068, -1.30118667, 1.35929533 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7647815018252003047381014639817261143694967414968025018409446118178576188377010625496107051935219817628138180384616618919549237791055929196764922294946930
1
ORCA
DFT-ωB97X
null
[ [ -0.00560058, -1.22675687, 0.88203341 ], [ 0.72212869, 1.41648733, -0.75037925 ], [ -0.44201081, -0.71424372, -1.88118199 ], [ -0.22983666, 1.10932473, 0.52305867 ], [ 0.50744315, -3.7968147, 0.45409442 ], [ -1.21050984, -0.61594701, 0.21812115 ], [ -1.53212345, 0.79989735, -1.24589257 ], [ -0.65572289, 1.95468301, -0.20181104 ], [ -0.56629159, 0.57646857, 0.03232915 ], [ 0.67449945, 0.1267197, 0.67120556 ], [ 0.71905256, -0.29317756, 0.08912092 ], [ -0.1822104, 0.20021545, 0.51943632 ], [ 1.49751418, 0.27543693, 1.12140171 ], [ 0.35799762, -0.18903401, 0.52508513 ], [ -0.11171084, -0.09158401, 3.44929019 ], [ 0.11468158, 0.17547311, 0.09762154 ], [ -0.608594, -0.39665056, -1.69327824 ], [ -0.03589333, 0.46060159, 1.33877796 ], [ 0.87146449, 0.61320385, -1.32040659 ], [ 2.52117257, -1.39193437, 0.06208061 ], [ -0.85023999, 0.29503724, -1.68584457 ], [ -1.2396114, 1.41050909, -1.4905769 ], [ 0.95803688, 0.02716714, 0.05440662 ], [ -1.67151415, -0.9594274, -0.61210946 ], [ 0.33804222, -0.20586944, -0.08246608 ], [ 1.18348789, -0.11632699, 0.9074702 ], [ -1.12365134, 0.55654156, 0.01841314 ] ]
null
[]
null
null
null
-17,660.013892
null
1.617293
3.857396
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:49:33
13222689650001909777560583940141154906262997089349003135114665752459367655348806470496491787432062223283686478444019092924720398645484381747467016198112187
PO_1322268965000190977756058
{"dihedrals": [125.67, 303.14, 275.04], "hash": "151229217606763771129732244552667020226303801078011463938457045103301894945560546820633587152537637420555224511267112368701133474562862879195177093538422", "id": "MD_1512292176067637711297322"}
MD_1512292176067637711297322
null
[ "test_300K_878" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
78058112064706794931865321352637893144561021015821060626074641891180064181128003681588563677136078016797828819081285788009817997736632789129099202385400
CO_7805811206470679493186532
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.45320852, 2.5359978, -0.79148923 ], [ -1.41300612, 1.65374384, -0.45430361 ], [ -2.24218945, 3.56447744, -1.72563691 ], [ -3.47435604, 2.25763163, -0.44264865 ], [ -0.19079955, 1.84217483, -1.11269147 ], [ -1.49081401, 0.7036448, 0.5012337 ], [ 0.80539207, 0.91630208, -0.8717814 ], [ 0.06009566, 2.81681427, -1.94788852 ], [ 0.8958284, 0.45157405, 0.07507472 ], [ 1.67028868, 1.25638758, -1.18596294 ], [ -0.941102, 3.70989003, -2.23532943 ], [ -0.6174714, 4.44330153, -2.97385599 ], [ -3.01299864, 4.28381522, -2.03537948 ], [ -1.85350606, -0.6495185, 0.24591946 ], [ -3.35113713, -0.83913361, -0.04784756 ], [ -1.56972193, -1.24119941, 1.12279269 ], [ -1.15267409, -0.89493401, -0.57546176 ], [ -3.92248938, -1.27161363, -1.17676199 ], [ -4.2786924, -0.4403422, 0.94857679 ], [ -5.26657454, -1.44615499, -1.42672185 ], [ -3.3309802, -1.42750259, -2.06078498 ], [ -6.14871188, -1.07252605, -0.37208584 ], [ -5.70713386, -1.85533341, -2.3160312 ], [ -5.6495501, -0.48946821, 0.7650826 ], [ -7.17423663, -1.24452619, -0.52182012 ], [ -6.29611211, -0.17426175, 1.60563054 ], [ -3.97721954, -0.10666542, 1.96877642 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2120721432198180167848392954114663753459428493025928393765979831173930334361059133442586393033995386088032610550159796950440037126264676780693378671712852
1
ORCA
DFT-ωB97X
null
[ [ -0.62142172, -1.37486311, 0.04479836 ], [ -1.21942915, 1.23443767, -1.10513488 ], [ 1.0384821, 0.61591856, -0.27816321 ], [ 0.7788977, 0.60659761, 0.05281222 ], [ 0.06080569, -0.84054411, 1.12139899 ], [ -0.50480926, 0.06400269, 2.04202707 ], [ -0.14073661, -1.46594339, 1.70453479 ], [ -0.71777176, 1.62918242, -0.8007217 ], [ -0.65550546, 1.12818387, -1.62805875 ], [ 1.48175919, 0.40197862, -0.58733628 ], [ 0.44078853, -1.71878781, 0.36012477 ], [ -0.45801459, 0.22383814, 0.19673952 ], [ 0.1395387, -0.47480803, 0.26296106 ], [ 0.15279638, 0.21288946, -1.68735137 ], [ 0.22287741, 1.60839496, 3.38041665 ], [ -0.01096513, 0.31015589, 0.09678932 ], [ -0.77892012, -0.86672457, -0.10046058 ], [ 0.26769014, -0.9402652, -4.01712249 ], [ 0.818893, 0.31147902, 1.28422812 ], [ -1.78650325, 0.77723053, 2.91618997 ], [ 0.88452747, -0.39502095, -0.22542955 ], [ 1.2890389, -0.45294156, -2.0488231 ], [ 0.30032835, -0.13446519, -0.56146203 ], [ -0.01488495, -0.17290922, 1.17501141 ], [ -1.53340877, -0.02279567, -0.01275199 ], [ 0.23386772, -0.18093366, -0.62350365 ], [ 0.33207949, -0.08328699, -0.96171268 ] ]
null
[]
null
null
null
-17,660.364872
null
1.660844
4.134372
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:28:46
9311185234926262355473413710187985392720388803959772432636929635432977020866150574961442997156053997013565765428335118662925709769775550317280427896915987
PO_9311185234926262355473413
{"dihedrals": [270.01, 286.37, 300.68], "hash": "1468348921903984702629300488077769512860933794897430957596552272566500080842807393023050572258753039425750383872832392402928326539918262839515983037939420", "id": "MD_1468348921903984702629300"}
MD_1468348921903984702629300
null
[ "test_300K_1360" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
567788763875351821284362264883630699910311484069512455641146819415778900335990404158989461181909396446740584806241488944453029013062086547117593346433473
CO_5677887638753518212843622
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.04550172, 1.93770885, 1.33116974 ], [ -1.34107528, 1.50478502, 1.17678086 ], [ 0.11257635, 3.3444282, 1.14233165 ], [ 0.76085784, 1.21790963, 1.64750178 ], [ -2.40134012, 2.43240242, 0.85659305 ], [ -1.7977604, 0.23140604, 1.25631513 ], [ -3.65806198, 1.98240085, 0.75825037 ], [ -2.19748057, 3.68224711, 0.53320053 ], [ -3.8557522, 1.04093316, 0.91589475 ], [ -4.24519036, 2.54521114, 0.14629027 ], [ -0.90698892, 4.17055992, 0.72740671 ], [ -0.79679263, 5.23828106, 0.61973491 ], [ 1.11434791, 3.72162012, 1.28589281 ], [ -0.84520491, -0.88131468, 1.13179432 ], [ -1.51421557, -2.14533197, 0.78850985 ], [ -0.4044288, -1.0334906, 2.13653761 ], [ -0.12388551, -0.44181682, 0.44108337 ], [ -1.20310157, -3.33335872, 1.42578832 ], [ -2.46303855, -2.17127384, -0.21057296 ], [ -1.8269833, -4.51084838, 1.08612765 ], [ -0.64759462, -3.29159656, 2.36456265 ], [ -2.79531859, -4.5072035, 0.05010603 ], [ -1.61717365, -5.38373828, 1.68401007 ], [ -3.12670619, -3.34955682, -0.57640466 ], [ -3.03166855, -5.55019182, -0.26329603 ], [ -3.85193684, -3.30563891, -1.40410461 ], [ -2.7804799, -1.25989912, -0.74028211 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8356188778233364821776651459408142643258888653967999245204629380487060126459903206030582491444584618337787100288433389059646030455956733089334055372225537
1
ORCA
DFT-ωB97X
null
[ [ -0.67092946, 0.03045693, 0.172415 ], [ -0.14021599, -0.1773239, 0.07504554 ], [ 1.02645473, -0.18845935, -0.03916353 ], [ -0.73458123, 1.12745243, -0.47421696 ], [ 1.53027323, -0.12811231, -0.46959817 ], [ -0.20676663, -1.60082168, 0.12988627 ], [ -1.2925689, 1.27935016, -0.57255316 ], [ 1.84258143, 1.45874462, 0.57683971 ], [ -0.32722646, -1.63829783, 0.03644968 ], [ 0.00107727, -0.38433552, 0.46550785 ], [ -1.46061634, -1.73273127, 0.25091649 ], [ 0.18832968, 0.1907134, -0.26221846 ], [ 0.1616352, 0.42132124, 0.04571485 ], [ -0.13083535, 2.37546719, 1.74017102 ], [ -0.47915981, 0.18842873, -1.21522775 ], [ 0.37213854, 0.30683895, -0.39040924 ], [ 0.51575885, -0.86687639, -0.31657955 ], [ -0.17584866, 0.05753759, 1.49610356 ], [ -1.14711949, 0.36905185, -0.92589702 ], [ -0.7004968, 0.59333972, -0.5539633 ], [ 0.49217124, -0.06220607, -0.32945882 ], [ 1.68721481, -2.99066492, 0.94976557 ], [ 0.01593858, -0.44343206, -0.15835868 ], [ -0.25762518, 1.05610954, -0.99099351 ], [ -0.81139568, 1.08524645, -0.0332061 ], [ 0.28062341, -0.16551733, 0.42167708 ], [ 0.421189, -0.16128016, 0.37135163 ] ]
null
[]
null
null
null
-17,660.494531
null
1.294632
3.562699
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:50
5478406416507946483956463175368685217087402372839419534936032893474038651012213212356541898463919176580349076285258251926122883409047145400711769665530105
PO_5478406416507946483956463
{"dihedrals": [160.08, 199.21, 46.04], "hash": "2170452614187765710529143791383234439844080459918627274003831363884365231732842198975868585213593126913268302184337484901622355201713086910104985587979676", "id": "MD_2170452614187765710529143"}
MD_2170452614187765710529143
null
[ "test_300K_539" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
12085510408931796469444734609508973073789804785185290731812055427020061484479840699645254582296350298262984354229922163409431675748059228973838642992307910
CO_1208551040893179646944473
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.69615161, 0.80218541, -2.23629963 ], [ -1.47258619, 0.96143448, -1.6498881 ], [ -3.10202132, 1.85253872, -3.11176691 ], [ -3.35861143, 0.01933942, -2.01983719 ], [ -0.68491399, 2.10692105, -1.90403309 ], [ -0.98226623, 0.15084714, -0.64066482 ], [ 0.49264967, 2.23942372, -1.25615181 ], [ -1.05221426, 3.07149647, -2.72433879 ], [ 0.66475769, 1.64642788, -0.4697671 ], [ 0.93718527, 3.14082584, -1.14087629 ], [ -2.27540167, 2.92686579, -3.34159813 ], [ -2.59030407, 3.65100753, -3.98925578 ], [ -4.08039469, 1.78875914, -3.64340938 ], [ -1.67301272, -0.92481275, -0.13806723 ], [ -2.97052784, -0.59538549, 0.55333258 ], [ -0.89904418, -1.37364938, 0.48884367 ], [ -1.87127725, -1.73910939, -0.82100988 ], [ -4.09025175, -1.49982631, 0.54416976 ], [ -3.05508221, 0.56569978, 1.25130186 ], [ -5.26098275, -1.12429316, 1.25011847 ], [ -4.0889286, -2.42715639, -0.04742031 ], [ -5.26044859, 0.02178074, 1.98190194 ], [ -6.10570676, -1.87776444, 1.25687335 ], [ -4.17519641, 0.86458921, 2.00392638 ], [ -6.14708069, 0.1972783, 2.62653109 ], [ -4.18451733, 1.9511123, 2.55178556 ], [ -2.14108676, 1.20216973, 1.30413776 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3663267967747325472062665286661658314377964516182965257181358774225527002984149077234802748042997449661202152533522532932013033731802352818478587005771200
1
ORCA
DFT-ωB97X
null
[ [ 0.58664662, 2.30747047, -1.09123613 ], [ -0.53191285, -1.01679662, 1.12851217 ], [ -0.77417083, -0.74327192, -0.47608796 ], [ -0.75245768, -1.22227891, 0.36916002 ], [ -0.4328748, 0.63186675, -0.34811997 ], [ 0.99155238, 1.39441963, -1.17440084 ], [ 1.56195601, 0.10661865, 0.86613454 ], [ -1.41428091, 0.06996056, -0.95361014 ], [ -0.13660422, -0.49678283, 0.19319014 ], [ -0.46084909, 0.0774947, -0.56005022 ], [ 1.69189228, -2.36910915, 2.48872668 ], [ -0.52475534, 2.27302848, -1.71400604 ], [ 0.80365493, 0.04387077, 0.51143702 ], [ -0.25707653, -1.3220385, 0.50709563 ], [ -0.93758068, -2.41988893, -0.45865792 ], [ -0.36435697, -0.05929753, 0.79635522 ], [ -0.09184819, -0.11257691, -1.19977116 ], [ 0.21533977, 1.40374978, 0.00500574 ], [ 1.13935941, 1.44797909, 1.101827 ], [ 0.73306157, -3.07723513, -1.37929509 ], [ 0.206634, 0.34497693, 0.2547741 ], [ -1.84692918, 0.81911778, 1.80073385 ], [ 0.83071539, 1.21576123, 0.07981814 ], [ 0.26597241, 3.76676791, 1.05691693 ], [ 0.5780976, 0.28135528, -0.50596412 ], [ -0.18764876, -3.07300606, -1.13103866 ], [ -0.89153633, -0.27215552, -0.16744894 ] ]
null
[]
null
null
null
-17,660.404237
null
1.81696
3.92127
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:10:59
2963918596372660288418311264237129624224854970256924460993112274583423088503645131898950414317172165512585351371394573443635297961072853149141269381685102
PO_2963918596372660288418311
{"dihedrals": [172.43, 296.2, 325.63], "hash": "2972737491513316714270913277666945945090655127683907945499220715161893351318502966274242373685602770085531318503611190845049632237931292685534738219577306", "id": "MD_2972737491513316714270913"}
MD_2972737491513316714270913
null
[ "test_300K_1547" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8031894889506939900334380556477183047220512156205681935615809040248458267928164089557059290384386853781524035667648311594171095880763350352821603458636180
CO_8031894889506939900334380
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.67159018, 0.58299155, 1.63929849 ], [ -0.47563736, 0.9265563, 0.89060973 ], [ 0.82965512, 1.03691956, 2.93162929 ], [ 1.47906077, 0.04992575, 1.09940695 ], [ -1.38723501, 1.71193413, 1.56666742 ], [ -0.6946831, 0.64449041, -0.47108589 ], [ -2.4928068, 2.09509572, 0.7712967 ], [ -1.36858476, 1.96153302, 2.87079843 ], [ -2.55060735, 1.52508692, -0.04292771 ], [ -3.35359132, 2.19798305, 1.3207881 ], [ -0.26742656, 1.58938854, 3.53113158 ], [ -0.25745155, 1.91235004, 4.54498088 ], [ 1.70283577, 0.81786382, 3.52217878 ], [ -0.78262194, -0.7369707, -0.80065287 ], [ -2.10490171, -1.33883349, -0.46124845 ], [ 0.00584327, -1.32305596, -0.27993286 ], [ -0.63364285, -0.68350661, -1.91460817 ], [ -2.99079308, -1.67062557, -1.51873833 ], [ -2.53231498, -1.63909368, 0.85891911 ], [ -4.27621105, -2.22098741, -1.2324955 ], [ -2.65865579, -1.64499758, -2.55953154 ], [ -4.69704697, -2.37787228, 0.08333106 ], [ -4.99666999, -2.40545651, -2.06904102 ], [ -3.84196771, -2.09717866, 1.09192566 ], [ -5.68272534, -2.80907267, 0.25301362 ], [ -4.17883865, -2.1715749, 2.14304998 ], [ -1.89253184, -1.37492724, 1.73122756 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
904873302729413222677295826771321512082969080690542401488253092308870168855356238874281839014986270985962450610876310885048616828719407750935244037270707
1
ORCA
DFT-ωB97X
null
[ [ 0.26085537, -0.19258554, -2.74732379 ], [ 2.23451904, -0.56074612, 0.27013956 ], [ 0.06791799, -1.01668583, 0.4263537 ], [ -0.37226325, 0.19553935, 0.49295147 ], [ -2.97155414, -0.11560123, -1.26399612 ], [ 0.5065027, 0.377064, 1.77915765 ], [ 0.25034306, 0.74492074, 2.23705208 ], [ 0.08721961, 0.07947489, -0.26010093 ], [ -0.37030947, -0.29703299, -0.61000421 ], [ 0.52607104, -0.05873721, -0.50689931 ], [ -0.69616702, 1.35864477, -0.41587025 ], [ 0.1147071, -0.03225556, 1.02244702 ], [ 0.36111133, -0.10423005, 0.01631824 ], [ 0.67303571, 0.00215729, -0.63334789 ], [ -1.57103041, -1.02616839, -0.18786477 ], [ 0.00145321, 0.38350505, -0.51281089 ], [ 0.02525842, -0.67216494, 1.00089694 ], [ -0.87200163, -0.91982745, 0.8995541 ], [ 0.09623276, 0.9952662, -0.17215761 ], [ 0.54942784, 0.90225082, -1.27627768 ], [ -0.06314528, 0.41448377, 0.1735879 ], [ -1.03762811, -0.74993805, -1.72566185 ], [ 0.81620637, -0.06005935, 0.71802879 ], [ 1.52498582, 0.6075995, 2.34724579 ], [ 0.00593089, 0.24321374, 0.21313011 ], [ 0.24205335, -0.19130935, -0.57477254 ], [ -0.3897323, -0.30677806, -0.7097755 ] ]
null
[]
null
null
null
-17,660.615955
null
1.347673
3.231282
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:44:25
3943510116870303350641444368525135450399994497702838536427285228367422777570379282981064723119565127683384370627974899202220893812357963785386319915647519
PO_3943510116870303350641444
{"dihedrals": [238.12, 78.2, 286.32], "hash": "429172180894953840783984776809977674719002200441264593254380033983959513607603537397712080068187264018520557879553611121975939173750829365297723650122928", "id": "MD_4291721808949538407839847"}
MD_4291721808949538407839847
null
[ "test_300K_375" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
9122812554213485367042925677021202937252832353126958208440368742017876625175026213847176477484544630865939946153719454351777038984967058291907904303140646
CO_9122812554213485367042925
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.03939305, 1.64626069, -2.12014889 ], [ -2.05391697, 2.03317718, -1.24457192 ], [ -4.13112473, 2.55705869, -2.25242464 ], [ -2.93575425, 0.70938324, -2.6728634 ], [ -2.1944349, 3.22858201, -0.42030243 ], [ -0.87311171, 1.37447302, -1.09966301 ], [ -1.22207172, 3.43451555, 0.52640576 ], [ -3.2005436, 4.04263605, -0.55280774 ], [ -0.38640865, 2.87447006, 0.41626484 ], [ -1.35915109, 4.11974284, 1.20295873 ], [ -4.09032298, 3.68885089, -1.52749775 ], [ -4.90658061, 4.37434161, -1.72704104 ], [ -5.01871378, 2.47233275, -2.90926353 ], [ -0.88057265, -0.04105306, -1.27208806 ], [ -1.86313717, -0.78602223, -0.34247702 ], [ 0.15897913, -0.40134356, -1.00477912 ], [ -1.03852806, -0.35557194, -2.28546283 ], [ -2.50140067, -1.94104346, -0.82055146 ], [ -2.02340631, -0.48904507, 1.00881287 ], [ -3.09594378, -2.8468292, 0.06400414 ], [ -2.45945822, -2.22273208, -1.87456195 ], [ -3.22813343, -2.5763347, 1.39396594 ], [ -3.42839884, -3.89907003, -0.29597364 ], [ -2.71963375, -1.34465022, 1.89483232 ], [ -3.76368593, -3.27948412, 2.07854582 ], [ -2.75978509, -1.07792528, 2.93164311 ], [ -1.69339936, 0.5489979, 1.35316302 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12013145154677080608268899274253792794711736778075233049595322107553692905889789557094048881498868617792831255983257996060476088824586150083362678379616309
1
ORCA
DFT-ωB97X
null
[ [ -0.28226478, 0.60652427, 0.18412923 ], [ -0.35878727, 0.49024786, -0.14661279 ], [ 0.03626124, -1.20166539, -0.91201159 ], [ -0.22466332, 0.29218248, 0.02469063 ], [ 0.88791559, -1.43485767, -0.34101366 ], [ 0.59869343, -0.79053476, 0.33681065 ], [ -0.04419007, -1.66502858, -1.77364378 ], [ -0.81478775, 0.15117146, -0.88550952 ], [ -0.11520643, 0.33862869, 0.48764811 ], [ 0.06083657, 1.32294631, 1.1572944 ], [ -0.57519407, 1.47891773, 1.14474086 ], [ -0.02093702, 0.44195988, 0.42068918 ], [ 0.88380467, -0.53007111, 0.1731899 ], [ 0.43530275, -0.3887016, 1.92263641 ], [ -0.11380187, -0.67260651, -0.78006705 ], [ -0.97008851, 0.64905556, -0.22250991 ], [ -0.27766134, 0.07245103, -0.94571467 ], [ 0.61483944, -0.3200722, 0.08128077 ], [ -0.21790336, 1.52124589, 1.16991482 ], [ -0.63562166, -2.24727407, -1.59772581 ], [ 0.18040232, 0.14818629, 0.05547161 ], [ -0.11958947, 0.96132066, 2.25059761 ], [ 0.36165539, 2.08407901, 0.33160559 ], [ 0.49696353, -0.34613986, -1.83512797 ], [ 0.63749878, 0.5673747, -0.60910146 ], [ -0.30354203, 0.08294967, 0.52776515 ], [ -0.11993477, -1.61228978, -0.21942672 ] ]
null
[]
null
null
null
-17,660.564481
null
1.34544
2.829661
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:48:51
9201167791059800381567802877121418239925344635639145657355315478488071164905258274761058235105621998942122725188332093471899553010637173688618622344589641
PO_9201167791059800381567802
{"dihedrals": [148.62, 303.35, 317.0], "hash": "3562768905345458211909906112571323542215335237351185031665869577141190878344530949710118732374525904611367090789077733697641256725537750525583459612033764", "id": "MD_3562768905345458211909906"}
MD_3562768905345458211909906
null
[ "test_300K_808" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10288664845611539844566889200387040915700861626154184197005102903436319181231118115056771572187904144756607349175122448899236428644756769582765895687366960
CO_1028866484561153984456688
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.35246732, 0.66997595, 1.88294976 ], [ -0.94747916, 0.98278043, 1.57737001 ], [ 1.09197204, 1.5294478, 2.74508278 ], [ 0.59898578, -0.26014451, 1.41009293 ], [ -1.50524608, 2.14468411, 2.17632849 ], [ -1.78131487, 0.2286528, 0.77063054 ], [ -2.82650295, 2.46948703, 1.9245154 ], [ -0.82647263, 3.00142388, 2.88802508 ], [ -3.3396396, 2.05106151, 1.16675263 ], [ -2.94124447, 3.46265771, 2.10024516 ], [ 0.49016157, 2.67756395, 3.13487479 ], [ 1.04611897, 3.32992986, 3.82446754 ], [ 2.15049555, 1.31452732, 2.97321584 ], [ -1.36301087, -0.25540052, -0.46856958 ], [ -2.26648823, -1.44691157, -0.77245026 ], [ -0.32409322, -0.56654088, -0.46805352 ], [ -1.36474474, 0.54316018, -1.23442561 ], [ -3.51957454, -1.30144288, -1.42335712 ], [ -1.9506141, -2.6378816, -0.18795023 ], [ -4.39610728, -2.3747084, -1.50286009 ], [ -3.7911087, -0.35253854, -1.82515591 ], [ -3.95198361, -3.64469924, -1.04229917 ], [ -5.36474653, -2.24846866, -1.87094764 ], [ -2.81091286, -3.77723399, -0.36361413 ], [ -4.63025652, -4.46580039, -1.18974182 ], [ -2.4852872, -4.74028012, 0.06595424 ], [ -1.06675516, -2.72993457, 0.48358954 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3991789721110985444063377592311641281844974275626257837887956458486828274024735360281303302222899862615899067139380893763496484396375964885822719638788849
1
ORCA
DFT-ωB97X
null
[ [ -1.0503992, 0.25572676, -0.04015752 ], [ 0.1016396, 0.20761995, 0.11414065 ], [ 0.84607542, -1.53240997, -1.34845005 ], [ 1.32696272, -0.47915037, 0.17464901 ], [ -1.3607419, -0.25251458, -1.55352088 ], [ -0.26042945, 0.74711544, 1.38562824 ], [ 0.40743023, 0.5757332, 0.6864468 ], [ 2.12080304, -0.02358234, 0.77983276 ], [ 0.25492785, -0.09404787, -0.09222359 ], [ -0.52802399, -0.2571549, -0.17093249 ], [ -1.18366848, 0.96966446, 1.23779454 ], [ -0.38605895, 0.14522445, -0.45951307 ], [ -0.65827507, 0.1353445, 0.00833225 ], [ 0.05641381, -0.18486252, -1.12079968 ], [ -0.26784265, 1.17272597, -0.20526968 ], [ 0.43244414, -0.40705287, 0.30987129 ], [ -0.54705053, -0.10068538, 0.07162008 ], [ 0.38790588, -0.89809126, 0.46435414 ], [ -0.11126751, -1.95258599, 0.67085999 ], [ 2.54083195, -0.32728676, 0.75233191 ], [ -0.24452293, 0.80425759, -0.24380328 ], [ -2.65768068, 1.07010631, -1.0844842 ], [ -1.50300887, 0.1155282, -0.8685892 ], [ 3.25185638, 0.33727582, 1.43697216 ], [ -0.16284367, -0.52704739, 0.05862985 ], [ -0.2844387, 0.44257484, -0.25107465 ], [ -0.52103842, 0.05757474, -0.71264541 ] ]
null
[]
null
null
null
-17,660.527094
null
1.360302
3.571164
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:01
10455653689706987874636032998233022999653937424026315256159133608815990264972005825674955299221373479135429578316956069841431326002570059185850274273776987
PO_1045565368970698787463603
{"dihedrals": [135.12, 157.48, 278.91], "hash": "8967257009865452705900137421024713049381963881969864082737840896721381903175184692373487817806974356794537521905191308065498971307866930791196491501706363", "id": "MD_8967257009865452705900137"}
MD_8967257009865452705900137
null
[ "test_300K_436" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
9765500530251702659356570077021814559498685089751252916152199753687052321387745996588900253615837460549038900143352187216824539573669491250761145764887810
CO_9765500530251702659356570
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.64215972, 0.03981767, 2.07099047 ], [ -0.78011327, 0.82119964, 1.31609593 ], [ -2.00334234, 0.51787677, 3.32464882 ], [ -2.08389763, -0.92621352, 1.656015 ], [ -0.35115411, 2.02280848, 1.84184453 ], [ -0.44049676, 0.44083846, 0.02634394 ], [ 0.40810471, 2.86926003, 1.03633013 ], [ -0.72603472, 2.48467115, 3.08528189 ], [ 0.55861549, 2.70109157, 0.01364385 ], [ 0.55186358, 3.80171161, 1.28516198 ], [ -1.51139992, 1.7050123, 3.86425259 ], [ -1.71005229, 2.0030353, 4.85990198 ], [ -2.71530827, 0.03477025, 3.97258735 ], [ -0.51402606, -0.89336098, -0.34462419 ], [ -1.92143637, -1.42493747, -0.73485309 ], [ -0.07246857, -1.58417379, 0.47440894 ], [ 0.15323341, -0.91414916, -1.20397209 ], [ -2.13033063, -2.83528875, -0.68954259 ], [ -2.97475486, -0.60833294, -1.23624161 ], [ -3.38052206, -3.38264592, -0.94669432 ], [ -1.26689513, -3.55182702, -0.49351072 ], [ -4.37519559, -2.54645308, -1.53106829 ], [ -3.55211151, -4.44172695, -0.6924025 ], [ -4.16467824, -1.1729298, -1.6457604 ], [ -5.40400842, -2.85575106, -1.82482816 ], [ -4.91736635, -0.5132285, -2.15113007 ], [ -2.64142173, 0.37151638, -1.50395136 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7489117740098946597485294639198935082474338873015175461930404022681800007247426810348586262054225579927453596261121846422385294226779212208230241507478616
1
ORCA
DFT-ωB97X
null
[ [ -0.65083006, -0.78884168, -0.12172959 ], [ -1.05225092, -2.26690775, -0.61262785 ], [ -0.53604333, 0.03791418, 1.48565217 ], [ 0.66243322, 1.50157015, 0.70851035 ], [ -0.10735641, 2.55110755, 0.78746249 ], [ 0.22333523, 1.72860473, 0.73298957 ], [ 0.2137355, -1.8311116, -1.67049878 ], [ 0.72909172, -0.61751695, -0.85336141 ], [ -0.56434458, -0.27083018, 1.77842575 ], [ 0.02596352, 1.46935557, 0.93409232 ], [ 1.30597779, -0.4872285, -3.58440141 ], [ -0.32184206, 0.56385315, 0.90724723 ], [ -0.2272303, -0.80704767, -0.09664568 ], [ -0.17411123, -1.59267022, 0.61705982 ], [ -0.24571597, -0.92863784, -0.43648484 ], [ -0.62294759, 1.0125058, -1.14255552 ], [ 0.07566545, -0.45130395, -0.28076344 ], [ 1.19370597, 0.27805145, 0.52188115 ], [ 2.39347117, -1.16079736, 0.30256602 ], [ -0.92506063, 0.41543154, -0.79774595 ], [ -1.1165256, 1.12434193, 0.24948504 ], [ -0.78986959, -0.22401942, 0.89256444 ], [ -0.04708129, 0.45342034, -0.58894345 ], [ -0.52705185, 0.45301752, -0.89366305 ], [ 0.97856699, -0.44999608, 0.33339446 ], [ 0.59201102, -0.76588269, 0.57155355 ], [ -0.48569617, 1.05361798, 0.25653661 ] ]
null
[]
null
null
null
-17,660.253712
null
1.597235
3.845894
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:16:31
13405333445837469012607570409935586954930012871564290958071698118698963915924947478473197437871893419105066494173029367993716407449403311936241316241673382
PO_1340533344583746901260757
{"dihedrals": [160.24, 81.37, 25.64], "hash": "12762867332108890939341280690493033134482577025263282374939353493182430626979677163380324120430173361984429323349823985185022969022243171014582542459301345", "id": "MD_1276286733210889093934128"}
MD_1276286733210889093934128
null
[ "test_300K_1046" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6191802166056244977745134642955396933413151053159811844656296540494811712682368129842886767936806069249313902566051215214841696969588729860224728543414756
CO_6191802166056244977745134
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.23701916, 2.36422904, -1.90345311 ], [ -2.12541571, 2.131647, -1.10761172 ], [ -4.18610217, 3.27200575, -1.35048701 ], [ -3.37445398, 1.94928673, -2.8907243 ], [ -1.89239497, 2.79872052, 0.13539571 ], [ -1.01117708, 1.43421335, -1.45951938 ], [ -0.74352997, 2.56279534, 0.90202986 ], [ -2.81766813, 3.61048186, 0.61660519 ], [ -0.00331553, 2.09171883, 0.40020797 ], [ -0.41092728, 3.3265213, 1.50619811 ], [ -3.95009838, 3.83656225, -0.07180608 ], [ -4.80100304, 4.39746849, 0.30087847 ], [ -5.22440505, 3.31777112, -1.72542919 ], [ -1.2423225, 0.07521844, -1.96689767 ], [ -2.07840062, -0.70990481, -0.94230726 ], [ -0.19956421, -0.32357591, -2.05044526 ], [ -1.58817758, 0.09560387, -2.98662927 ], [ -3.27858197, -1.30292787, -1.27766367 ], [ -1.41154566, -1.08129644, 0.23957311 ], [ -3.85826194, -2.2484758, -0.45725355 ], [ -3.67731499, -1.10550288, -2.30012413 ], [ -3.2627642, -2.61628624, 0.73523801 ], [ -4.71963147, -2.76177817, -0.86945281 ], [ -2.08536536, -2.03297901, 1.16114544 ], [ -3.81513137, -3.32453775, 1.32383054 ], [ -1.71797528, -2.17571895, 2.15299143 ], [ -0.4618427, -0.6301531, 0.50710581 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12920011918984648793291445931974222629472768714751753381645130269955294875268176947532499784958669106011851203565456225983389358724166197373894933266562596
1
ORCA
DFT-ωB97X
null
[ [ -0.28536087, 1.25620514, 1.54447021 ], [ 1.21014285, 0.62879254, 0.15296575 ], [ -0.31859308, -0.77592085, 1.07443917 ], [ 0.08527138, -0.34382374, -0.0960138 ], [ -0.99420669, 0.26701378, 0.0013743 ], [ 0.15619245, -1.74294007, -1.29097235 ], [ -0.17257451, 0.2915932, -0.28953286 ], [ -0.57288816, 0.97555505, 0.73221675 ], [ -0.08349918, 0.11722331, -0.07163613 ], [ -0.65156016, -0.52654579, -0.55324544 ], [ 0.27224483, -1.56970847, -2.22346638 ], [ 0.46887417, 0.40117595, 0.79219604 ], [ 0.75424511, 0.33673997, -0.28490489 ], [ 1.12968378, 0.8571458, 1.61855626 ], [ 2.40271489, -0.54290116, -0.34067533 ], [ -0.80155766, 0.07879512, 0.30794443 ], [ -0.87394322, 0.06894449, -0.469665 ], [ -0.33464728, 0.04611685, -1.38272039 ], [ -2.41463167, -1.57336212, 1.71723869 ], [ -0.08688689, -0.00411614, -1.12954993 ], [ 0.01486035, -0.06742836, 0.90476471 ], [ -0.37348935, 0.18514182, 0.28845163 ], [ -0.29469853, -0.10629892, 0.41925439 ], [ 1.10061271, 2.56270149, -2.54455264 ], [ 0.08808108, -0.40935403, 0.58074004 ], [ 0.52511367, -0.39012786, 0.50093401 ], [ 0.05049996, -0.02061699, 0.04138876 ] ]
null
[]
null
null
null
-17,660.328594
null
1.319142
3.775385
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:18:53
12670344829484407506629214511924454634637424724497442035699437214785862335336666145248230126263649096369258647376341104045988029994713621139540393685709715
PO_1267034482948440750662921
{"dihedrals": [136.24, 305.84, 288.07], "hash": "1670354130936376042218887871185547610698778112464845336083122323435901334727245581842584729090277712765430962796145464223689273458979440462626804685687908", "id": "MD_1670354130936376042218887"}
MD_1670354130936376042218887
null
[ "test_300K_752" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
12647815782321686827399834974675978899977344472336528730688775800786233393124292499049416261721573377946597612677218831507081895708768945600301342339498705
CO_1264781578232168682739983
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.14690217, 1.90407327, 0.99190723 ], [ -1.13626237, 1.4770833, 0.58382648 ], [ 0.22301769, 3.17918981, 1.51502764 ], [ 0.91423394, 1.06960777, 1.2315189 ], [ -2.17640418, 2.44082797, 0.4896322 ], [ -1.55522555, 0.15092841, 0.33986837 ], [ -3.36198949, 2.10487803, -0.11786165 ], [ -1.99875619, 3.70925374, 0.84469728 ], [ -3.46739542, 1.05109887, -0.08442379 ], [ -4.23064238, 2.63804918, 0.07756734 ], [ -0.84251295, 4.08788032, 1.38557402 ], [ -0.74564109, 5.11760801, 1.49196373 ], [ 1.07794413, 3.53471653, 2.0522832 ], [ -0.70854619, -0.94138852, 0.75326879 ], [ -1.61384505, -2.18234815, 0.76702032 ], [ -0.23798608, -0.68238552, 1.73332252 ], [ 0.0649058, -1.02691961, -0.03867154 ], [ -1.70051395, -2.90466946, 1.91937947 ], [ -2.38492023, -2.48939081, -0.34056768 ], [ -2.54950124, -4.03162428, 2.00346834 ], [ -1.26769179, -2.61519963, 2.86261069 ], [ -3.21310563, -4.48233974, 0.82843508 ], [ -2.48546153, -4.73428413, 2.8893972 ], [ -3.23202363, -3.60467963, -0.2390707 ], [ -3.8953269, -5.35961953, 0.80243897 ], [ -3.80790258, -3.90327204, -1.10765163 ], [ -2.22411969, -1.9343237, -1.27837595 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8158590714404424063576416849918756677765258073571099436455170436832972999795588008739470472071806382388663204398212744948511368869799757755259796416656162
1
ORCA
DFT-ωB97X
null
[ [ -0.97163507, -3.07694926, 1.27032187 ], [ 0.21475948, -0.92529456, 0.1110327 ], [ -0.05415285, 1.80572658, 0.07818445 ], [ -1.00336771, 1.82763374, -0.69747742 ], [ 0.28974554, 0.68658951, -0.24172777 ], [ 0.60606095, 1.33641453, 0.18745217 ], [ -1.0871612, -2.39257016, 0.16461194 ], [ -0.43618753, 0.09538124, -0.09835963 ], [ -0.27542702, 1.86550062, -0.23304294 ], [ 1.31614674, -0.42892141, 0.06711209 ], [ 0.31376777, -3.0542439, -1.28140282 ], [ 0.33689355, 1.85272194, 0.97231162 ], [ 0.82311488, 0.02137807, -0.02463231 ], [ -0.36891707, 0.56786771, -0.80118084 ], [ 1.21023364, 2.11460654, -0.1128923 ], [ -0.32334134, -0.54333331, -0.51168758 ], [ 0.03408813, -0.17269045, 0.54794342 ], [ -1.75219202, -1.86122039, 1.55044709 ], [ -0.06825989, -0.75583652, -0.13649174 ], [ 0.86422678, -1.8352324, -0.59280804 ], [ 0.67322479, 0.3741003, 0.02249468 ], [ -0.71979339, 0.88787592, 1.7743126 ], [ -0.31099086, 1.18156371, -0.85426885 ], [ 0.57295606, -0.04508086, -1.61742212 ], [ 0.74808999, 0.51673554, 0.20841706 ], [ -0.13456301, 0.12610271, -0.21105997 ], [ -0.49731934, -0.16882544, 0.45981264 ] ]
null
[]
null
null
null
-17,660.198348
null
1.558915
3.467767
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:21
12819645717100812706814891539597346786912111134026567976569263596091064704838438168634572862564593490477371113157217321226991734504944288375806762456383289
PO_1281964571710081270681489
{"dihedrals": [196.79, 162.29, 51.2], "hash": "3650155198874726652800375320515786959346733421164414924431821172094470931524354649492536510690823749692341033290321316592972115126639792812373332331968600", "id": "MD_3650155198874726652800375"}
MD_3650155198874726652800375
null
[ "test_300K_524" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11043976717778129810254164987263617150460647733515715203882080235905474252020243622188185815427061029275899374543581345616267766966830357169012624203677518
CO_1104397671777812981025416
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.10809532, -1.15124588, 1.09769595 ], [ -0.37658576, 0.17588264, 1.03011516 ], [ 0.73780028, -1.58939415, 2.08125461 ], [ -0.39757086, -1.87979313, 0.33028863 ], [ 0.1969956, 1.03226292, 1.98594153 ], [ -1.10513749, 0.90092477, 0.05388641 ], [ -0.19586596, 2.32628998, 1.85985676 ], [ 1.08571765, 0.64134825, 2.88102263 ], [ -0.96676401, 2.60009206, 1.29536199 ], [ 0.14760459, 2.94716796, 2.58111642 ], [ 1.32835823, -0.70523195, 2.94472006 ], [ 1.92177282, -1.10437301, 3.72451317 ], [ 1.03756725, -2.6219399, 2.24460991 ], [ -1.66016228, 0.36322615, -1.07293491 ], [ -3.07754554, -0.14858968, -0.82183154 ], [ -1.04451018, -0.52679771, -1.49921264 ], [ -1.65231424, 1.17572324, -1.79281992 ], [ -3.30597627, -1.45698438, -0.57622559 ], [ -4.18362892, 0.68567028, -0.86044159 ], [ -4.57529994, -2.04612783, -0.38357422 ], [ -2.37784906, -2.15313009, -0.50888021 ], [ -5.63235764, -1.15832582, -0.31611055 ], [ -4.7148481, -3.10714707, -0.21329836 ], [ -5.45193298, 0.20738465, -0.55828169 ], [ -6.68883059, -1.43948673, -0.06297861 ], [ -6.21915723, 0.89470781, -0.84604757 ], [ -4.09734873, 1.773691, -1.10076494 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
115442736902279224767357522059206033269430337945927643979949343875421284740451924040887798952290198905673491902617961624432847933367201528642118414149821
1
ORCA
DFT-ωB97X
null
[ [ -0.52214444, -0.84171042, -1.98769826 ], [ -1.09931992, 0.64675042, -1.75700419 ], [ 1.48411825, -0.98717603, 1.67706633 ], [ -0.3463155, 0.41259707, 0.22057927 ], [ -0.29969673, 0.21752552, -0.55555951 ], [ 1.48879667, 0.0012299, 2.50997714 ], [ 1.41746758, 0.94323366, 1.5476281 ], [ 0.04191509, -0.80800863, 0.70737734 ], [ -0.34508183, -0.08962614, -0.28897102 ], [ -0.20085697, 0.05112717, -0.18957799 ], [ -1.38795098, 1.65993919, -0.99769551 ], [ 0.97263784, 0.12135685, 0.85757314 ], [ -0.40938166, -0.17762066, -0.47496365 ], [ -0.19858039, -2.66998992, -1.17484676 ], [ 0.64113688, 1.46599552, -0.49287936 ], [ -0.68566492, 1.44204168, 0.59349749 ], [ -0.11249095, 0.07759114, -0.39939125 ], [ 1.58500638, -4.20087916, 0.45741866 ], [ -0.37232851, 1.49304536, 0.11217106 ], [ 0.49578083, 1.22121382, 0.48775435 ], [ -1.70674818, 1.08765248, -0.3217312 ], [ -2.14076336, 0.23274926, 0.28947616 ], [ 0.1462669, -0.0393721, 0.01360912 ], [ 1.35614245, -0.18407, -1.20921715 ], [ 1.09702308, -0.29289372, -0.42208572 ], [ -1.07917875, 0.14019956, 0.7098581 ], [ 0.18021114, -0.92290182, 0.08763532 ] ]
null
[]
null
null
null
-17,660.264907
null
1.603707
4.513188
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:35:51
13265496201989714705615414577148353647359936847353306882283657049028274254586891851115005897455970905322213202553138294926448518531329074060547102832858872
PO_1326549620198971470561541
{"dihedrals": [173.08, 88.3, 83.48], "hash": "8677078111414584071437952063476966860675340938101535921342435671872256498563878791285703177397350056278345604295780810384191914203083122039006603192018447", "id": "MD_8677078111414584071437952"}
MD_8677078111414584071437952
null
[ "test_300K_1256" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3771922871000651744003122056171910555397193934938251467587921890560533231971156084793965082696868289331448030081819065695784728949125169379721097483108439
CO_3771922871000651744003122
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.03590234, 1.40807416, -2.41673951 ], [ -1.92118232, 1.55265608, -1.56420844 ], [ -3.91824683, 2.46513683, -2.46306051 ], [ -3.22632037, 0.46159968, -2.87692695 ], [ -1.74788426, 2.8093026, -0.90053002 ], [ -0.92888591, 0.59237514, -1.35865791 ], [ -0.50282403, 2.93788706, -0.20628486 ], [ -2.58943923, 3.8332152, -1.00412022 ], [ 0.1314865, 2.22044364, -0.49224365 ], [ -0.09595846, 3.83887507, -0.34276915 ], [ -3.69940511, 3.62146038, -1.80613355 ], [ -4.38976116, 4.4409746, -1.861559 ], [ -4.78068598, 2.30447774, -3.08158372 ], [ -1.32159922, -0.77944811, -1.35753127 ], [ -2.17892676, -0.97390487, -0.1002249 ], [ -0.35460858, -1.28580383, -1.40400534 ], [ -1.85285832, -1.05930292, -2.2908699 ], [ -3.61084362, -1.10422582, -0.16325205 ], [ -1.55982009, -0.84047033, 1.14867951 ], [ -4.25080425, -1.13374527, 1.04709072 ], [ -4.06450169, -1.12624308, -1.16307642 ], [ -3.67457338, -1.19666733, 2.29481517 ], [ -5.36210803, -1.35407834, 0.94128697 ], [ -2.29690627, -0.97850869, 2.369773 ], [ -4.29781938, -1.2719947, 3.19541676 ], [ -1.76796282, -0.93052984, 3.31973496 ], [ -0.51240508, -0.65405476, 1.25284889 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4261622811773026100352936109648733883588759634406786219101158589771302622941494299032757052494030495301432400798579755516126247332285736667017702896603750
1
ORCA
DFT-ωB97X
null
[ [ 2.32447924, -0.2208687, 2.3418055 ], [ -0.8394211, -0.46063316, -0.67685554 ], [ -1.00088859, -0.82678672, -1.28859589 ], [ -0.17918177, -0.35691851, -0.5605954 ], [ 1.61056392, -0.27516519, -0.18808666 ], [ -0.57296965, 1.21755234, -0.70507663 ], [ -1.88055405, 0.09863732, -0.2390904 ], [ -0.70679, -0.83419761, -0.90885404 ], [ 0.33571126, -0.47238907, -0.07064778 ], [ 0.09220502, 0.74936386, 0.12677783 ], [ 1.91877442, 0.97079325, 1.87606866 ], [ -0.29035654, 0.41541224, 0.00208173 ], [ -0.59625789, 0.35640737, -0.23291812 ], [ -0.63422835, 0.45979747, 0.19576834 ], [ -0.42160859, -0.20049465, -0.25021895 ], [ -0.16046488, -0.36355021, 0.48519201 ], [ 0.01314442, 0.15885262, 0.37757839 ], [ 3.3745733, 0.48050042, -0.30150716 ], [ -1.50625958, -0.5409641, 1.19540943 ], [ -4.02008349, -1.64715372, -1.02947369 ], [ -0.27983122, -0.10582237, 0.64276374 ], [ 1.00358637, 0.88193693, 0.75657392 ], [ 1.21545232, 0.61319513, 0.53455666 ], [ 0.27545643, -0.07569929, -1.38885872 ], [ 0.26089764, -0.10722383, -0.35738208 ], [ -0.07189231, 0.0129137, -0.04827576 ], [ 0.73594367, 0.07250449, -0.28813939 ] ]
null
[]
null
null
null
-17,660.487487
null
1.394197
4.464751
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:28:35
8615142061663988017351475990075936320922953901689886254307420162850472799134203682020966642641489119217995794273545640366308332200667601223329453952157747
PO_8615142061663988017351475
{"dihedrals": [147.6, 291.96, 293.87], "hash": "50933909302582085738350705019222517682759052477737456162462550200670225433693936599179597707635341138626616863121025365169488431169076505522209642711644", "id": "MD_5093390930258208573835070"}
MD_5093390930258208573835070
null
[ "test_300K_861" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
13015280432660907494154233762733032055337616559205763542354190497030800757468668266279067798979894315067345879672701812438025276627935490390921901833427753
CO_1301528043266090749415423
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.63749458, 1.13265944, -0.59921678 ], [ -0.15605662, 0.98358593, -1.76087531 ], [ 2.00667889, 1.0857807, -0.74204388 ], [ 0.15947668, 1.27811943, 0.34316716 ], [ 0.5119778, 0.73884724, -2.98182077 ], [ -1.53603259, 0.94562193, -1.89533361 ], [ -0.21241031, 0.59283099, -4.15104528 ], [ 1.84565296, 0.57649292, -3.10002041 ], [ -1.16115676, 0.25043657, -4.0056586 ], [ 0.30362646, 0.05934637, -4.85811986 ], [ 2.53471883, 0.84500316, -1.98588752 ], [ 3.60251738, 0.5657332, -2.09661362 ], [ 2.5875146, 1.25092862, 0.19682811 ], [ -2.30084204, 1.5977501, -0.88054311 ], [ -2.56710594, 0.81505461, 0.42864083 ], [ -3.32431802, 1.81030417, -1.35523805 ], [ -1.77099187, 2.61244621, -0.68781513 ], [ -2.59089296, -0.60173421, 0.37005534 ], [ -2.80162369, 1.42377151, 1.61568175 ], [ -2.83561164, -1.38588864, 1.52523566 ], [ -2.39579475, -1.11259801, -0.61154771 ], [ -3.0930239, -0.76526314, 2.72486482 ], [ -2.74531774, -2.40686814, 1.4841221 ], [ -2.96320308, 0.66137747, 2.7459278 ], [ -3.17154466, -1.2648832, 3.63442921 ], [ -3.16202145, 1.1200479, 3.69135706 ], [ -2.83448804, 2.51562318, 1.66512272 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10879708752965395498812724312064003508140971380103092499345086193016968203060698144862401828072107008950896157339356762104630557185622336033283576635288591
1
ORCA
DFT-ωB97X
null
[ [ -1.99194263, 0.02030312, -1.90016905 ], [ 0.55547593, -0.19420285, 0.2663629 ], [ 0.49651224, 0.6222771, 1.61981787 ], [ -0.24066148, 0.09416072, 0.74586671 ], [ 0.55013309, -0.5029485, -0.65032205 ], [ 0.10945075, 0.05156103, 1.07746012 ], [ -0.3143735, -0.56198532, -0.24568295 ], [ -1.22312695, 0.92597298, 0.83367174 ], [ 0.30122445, 0.20913897, -0.1129666 ], [ -0.2583171, 0.39963826, 0.41239409 ], [ 1.87419678, -1.71711166, -0.56495298 ], [ -0.40280177, 0.75404221, 0.23171681 ], [ -0.0267604, -0.28368737, -1.1449222 ], [ -0.58736187, 1.63353771, -0.04335708 ], [ 0.72915957, -2.1674908, -2.90302029 ], [ 1.48122864, -0.18987316, 0.45726716 ], [ -1.03218608, -1.44607386, 0.03656243 ], [ 0.15858636, -0.23797314, -0.34597522 ], [ 0.09179862, 1.32733261, 0.99442161 ], [ 0.10058891, 2.6867868, -1.08999822 ], [ -0.11354804, 0.58335373, 1.03394668 ], [ 1.39795562, 3.18601477, -1.44647022 ], [ -0.04199523, -2.65164487, -0.32290826 ], [ -1.42922359, -1.91062192, 0.84611838 ], [ -0.39798439, -1.06873194, 1.49617815 ], [ 0.05916928, 0.57468785, 0.56559917 ], [ 0.15480281, -0.13646249, 0.15336127 ] ]
null
[]
null
null
null
-17,660.568564
null
1.595452
3.767923
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:51:23
5392381582425981768634084207199672920893325642501940850815925032736806242254831158580614353162927112891877079773833175529457184637976658375679108535795315
PO_5392381582425981768634084
{"dihedrals": [200.25, 277.67, 154.06], "hash": "11646777088064636224724913116238738734372343127543911219007212100711640415588020016561583681615791624640629508524087014177749030606408635413269951930032265", "id": "MD_1164677708806463622472491"}
MD_1164677708806463622472491
null
[ "test_300K_309" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8774973642987448112300173518829741102159531072382082995450967484189105665386813332459503703606790648145375525147534286424185102159678688111049324770751779
CO_8774973642987448112300173
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.68484571, 1.16772325, -0.79103836 ], [ -0.31416531, 0.99828056, -1.81492422 ], [ 2.00657792, 0.87704615, -1.13449457 ], [ 0.416604, 1.50018303, 0.22260491 ], [ 0.07432261, 0.55804112, -3.0810523 ], [ -1.66633081, 1.11570447, -1.69385729 ], [ -0.86060113, 0.43306277, -4.06705181 ], [ 1.33231283, 0.427052, -3.41389955 ], [ -1.72101344, 0.90416302, -3.82763277 ], [ -0.50722216, 0.25891976, -5.03715427 ], [ 2.27088893, 0.63166797, -2.49446061 ], [ 3.25977857, 0.32476725, -2.7414693 ], [ 2.80882624, 0.97739664, -0.39068488 ], [ -2.2567109, 1.72869854, -0.58520494 ], [ -2.26319362, 0.86586043, 0.61946427 ], [ -3.31396767, 2.0370961, -0.78666002 ], [ -1.72319078, 2.61874746, -0.35495894 ], [ -2.29228127, -0.48567339, 0.46336039 ], [ -2.47790159, 1.44784524, 1.81547967 ], [ -2.4278694, -1.24052873, 1.62398695 ], [ -2.23669939, -0.94862045, -0.57958219 ], [ -2.56025239, -0.69010883, 2.88815698 ], [ -2.39293223, -2.34033243, 1.58306061 ], [ -2.59744487, 0.71852764, 2.93400231 ], [ -2.58018641, -1.32013594, 3.7669131 ], [ -2.77119159, 1.17357682, 3.93230912 ], [ -2.39095533, 2.5367257, 1.80941117 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4477912099968333991764372570152225227552243943676828196519247778193146912817259087782766211185057542471696512406424914566460911386757808115032268357775178
1
ORCA
DFT-ωB97X
null
[ [ -1.75734765, -0.24544012, -1.13822383 ], [ 1.22694131, 0.01267865, 2.38985376 ], [ 0.03414267, 0.90410721, -0.68067111 ], [ -0.01915735, -0.27867957, -0.42717067 ], [ -0.07333763, 1.00262356, -0.62539051 ], [ -0.90337231, 0.14164572, -0.68086435 ], [ 0.08198981, -0.69830803, -0.77018547 ], [ 1.4305635, -0.14289027, -0.42182919 ], [ -0.18605321, -0.20942053, -0.78678011 ], [ -0.76273154, 0.60142358, 1.57282321 ], [ -0.52819005, -1.25942414, 1.78598347 ], [ 0.95688935, 0.19328943, -0.61695987 ], [ -0.26978916, -0.08441898, -0.40646255 ], [ -0.27514896, 0.17483376, -0.00228943 ], [ -0.53401197, -0.43311722, -2.2045529 ], [ 0.78915708, -0.42154448, -0.5436026 ], [ 0.64080221, 1.31960095, 0.17709517 ], [ -0.02505825, -1.80018445, -0.9680201 ], [ 0.74063246, 2.52182324, 0.22012844 ], [ 0.23024428, -1.99416657, 0.1752019 ], [ 0.05437855, 0.59576125, 1.69289022 ], [ 0.19580299, 1.20287049, -0.99801788 ], [ -0.0623092, 0.37416704, -0.27590136 ], [ -0.68334981, -1.54253542, 3.62878624 ], [ -0.18861375, 0.05786424, 0.16069743 ], [ 0.27419435, 0.00239192, -0.75042161 ], [ -0.38726775, 0.00504874, 0.49388371 ] ]
null
[]
null
null
null
-17,660.455292
null
1.454197
4.001809
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:40:58
5937052003073300539600720044239071529168287701563769462414086602233214522738488054977655987907135914259434942170049221546784109573525951031447128027195523
PO_5937052003073300539600720
{"dihedrals": [189.8, 283.31, 163.07], "hash": "5579887399913310003349726019750557701938209200950237816177660900396457995523951960375621379062876333585072986752792017492269277075008377016846856922507114", "id": "MD_5579887399913310003349726"}
MD_5579887399913310003349726
null
[ "test_300K_322" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
4763281022749129919593194953069568621894489279632751722172571545804831111092936753574762249029922765863087238237013577407791243668765556687766371310080915
CO_4763281022749129919593194
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.37836605, 0.81771171, 1.7353034 ], [ -0.8123705, 1.14917134, 1.18879218 ], [ 0.92653222, 1.63747062, 2.75329957 ], [ 1.00902437, 0.02983052, 1.36179394 ], [ -1.5006929, 2.24456074, 1.8161317 ], [ -1.59408991, 0.57406295, 0.18239622 ], [ -2.68309674, 2.64308775, 1.26956073 ], [ -1.0045505, 3.02205572, 2.76107519 ], [ -3.00333233, 1.89011336, 0.66457881 ], [ -3.33576224, 3.31349319, 1.61522466 ], [ 0.20383091, 2.67810431, 3.22614525 ], [ 0.56066737, 3.30734594, 4.06734484 ], [ 1.88033248, 1.37964979, 3.19598507 ], [ -1.13579002, -0.57204615, -0.56128598 ], [ -2.14552591, -1.71620298, -0.53398979 ], [ -0.19658376, -0.98952267, -0.1790869 ], [ -0.98605126, -0.25558996, -1.63049001 ], [ -3.20649841, -1.60870423, -1.42454191 ], [ -2.12420724, -2.72094124, 0.42593253 ], [ -4.24970476, -2.58467448, -1.3682785 ], [ -3.25914398, -0.99351124, -2.28382198 ], [ -4.16035119, -3.62020111, -0.42003804 ], [ -5.06539584, -2.58839784, -2.02495152 ], [ -3.12916019, -3.6771597, 0.49472394 ], [ -4.9260308, -4.35852786, -0.32914184 ], [ -3.20951005, -4.42392379, 1.24652768 ], [ -1.34033734, -2.73114793, 1.14640069 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11164982700610553948737379318326693798114983189889981027920617157870304569083190118084190454901448756651702647238038672471900921946343762948802964188786627
1
ORCA
DFT-ωB97X
null
[ [ 1.24855019, 0.07998361, -0.05687306 ], [ -1.95550732, 0.18843569, -0.02309487 ], [ 0.37177713, -1.08127385, -0.14034246 ], [ 0.01082459, -0.48118946, -0.2345147 ], [ -0.32492993, 1.79840931, -0.24181248 ], [ 1.03989805, -0.56240293, 0.29394327 ], [ -0.02527941, -2.09584787, -1.59099953 ], [ 0.1656862, -0.53004455, 0.20353312 ], [ -0.72033208, 0.74256753, -0.00821671 ], [ 0.16953142, 0.23208167, 0.65767353 ], [ -0.13466942, 1.28124072, 1.24956569 ], [ 0.00109766, -0.38321198, -0.583596 ], [ 0.12957751, -0.01212336, -0.04905122 ], [ 0.2965161, -0.4706248, -0.48129962 ], [ -0.18534357, 1.64715983, -0.22486571 ], [ 0.1749978, 0.50820649, 0.09228188 ], [ -0.01143274, -0.1039902, 0.96149159 ], [ -1.84989851, -3.00358377, 0.23080703 ], [ -0.32006958, -0.05212148, 0.03634703 ], [ 2.40664223, -0.13474063, 1.63731105 ], [ 0.34528119, 1.35617888, -0.47063407 ], [ -0.30194306, 1.06890333, -0.53643737 ], [ -1.1209813, 0.24265833, -1.13830164 ], [ 0.038011, 0.84027886, -0.6930862 ], [ -0.68429695, -0.45587225, -0.20363838 ], [ 0.4942345, -0.62299103, 0.72863126 ], [ 0.74205831, 0.00391391, 0.58517856 ] ]
null
[]
null
null
null
-17,660.501588
null
1.279852
3.535097
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:33:23
1488648307148979705921485937159063951966246978468333266187652187960803275407496599687852728005959912918818923903538255234465649839126009282759578290353117
PO_1488648307148979705921485
{"dihedrals": [182.11, 126.4, 268.64], "hash": "12725351197948409364386479618985094916121880200019964804966281516635919733229353672467302479034341494769097473314473751604829572485056957824062033287452425", "id": "MD_1272535119794840936438647"}
MD_1272535119794840936438647
null
[ "test_300K_432" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
7904537531423860357577059216408683703052808252657922070894818424117271444018100208560999935802752530338378880238968537139183546243483031697222222761550330
CO_7904537531423860357577059
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.39159121, 1.7438563, -2.87915952 ], [ -1.8059753, 1.67503857, -1.61751314 ], [ -3.31728145, 2.76274671, -3.03517247 ], [ -2.09834668, 1.02903057, -3.65258737 ], [ -2.0693777, 2.64949341, -0.63635739 ], [ -0.75629196, 0.77282753, -1.32121935 ], [ -1.52083355, 2.49984372, 0.59053927 ], [ -2.95545713, 3.64896623, -0.84145176 ], [ -0.9005874, 1.69355738, 0.69867144 ], [ -1.81748378, 3.08655838, 1.32105221 ], [ -3.53072374, 3.68811245, -2.02936258 ], [ -4.27053509, 4.44711112, -2.18270455 ], [ -4.02960481, 2.82831397, -3.84975184 ], [ -1.28275348, -0.56765666, -1.36750555 ], [ -2.12466215, -0.83223094, -0.09737021 ], [ -0.40356564, -1.27007682, -1.29927892 ], [ -1.86272102, -0.67110665, -2.28360572 ], [ -3.52375296, -0.55509253, -0.0662343 ], [ -1.54561083, -1.43122297, 1.02929384 ], [ -4.25404758, -0.82107863, 1.08171007 ], [ -3.92027512, -0.13654252, -0.97283961 ], [ -3.6406455, -1.33036469, 2.23191137 ], [ -5.32317915, -0.62892478, 1.09180464 ], [ -2.29588182, -1.63429934, 2.22618004 ], [ -4.27690829, -1.42340696, 3.12449243 ], [ -1.81912438, -2.05617839, 3.11567031 ], [ -0.4429566, -1.46058731, 1.03199096 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10773470722456278416711996508397637400834762700434374522446954687232619235142035443492382051791313400011882102528481286316779563780953507945194827375600163
1
ORCA
DFT-ωB97X
null
[ [ 0.45860359, -0.02201973, 1.08545497 ], [ 1.77425837, 0.06695279, -0.68986101 ], [ -1.07364859, 0.27610775, -0.72619055 ], [ -0.30292901, 0.17406926, 0.08984703 ], [ -1.30368766, 0.11145419, -0.03803474 ], [ -1.26832922, 0.00296581, -0.48274162 ], [ 1.10507827, -1.11261137, -1.00182959 ], [ 1.02091112, -0.29347941, 0.65983715 ], [ -0.45745777, 0.6940545, 0.3466314 ], [ -0.21542043, 0.59053346, 0.9715145 ], [ 0.03922607, -0.76282444, 0.0310729 ], [ -0.39606067, 0.5890291, -0.02015895 ], [ 0.44789195, -0.09773162, -0.57444122 ], [ 0.73401139, -0.29480315, 2.02006982 ], [ -0.95287324, -0.67744218, -0.20763448 ], [ -0.74073616, 0.73160814, -0.58973612 ], [ 0.02033636, -0.48720433, -0.07819648 ], [ 1.67454924, -0.5207875, 0.13505123 ], [ 0.13036938, 1.21715241, 0.59434045 ], [ -0.11939849, 0.20426345, -0.31174132 ], [ -0.69890079, 0.18273453, -0.19919686 ], [ -0.78387852, 0.20980193, 0.1085503 ], [ -0.02830631, 0.1041608, 0.03171986 ], [ 0.91583182, -0.16677612, -0.85066473 ], [ 0.47599146, -0.23976485, -0.23087372 ], [ -0.01381684, 0.18501505, -0.21849778 ], [ -0.4416153, -0.66445846, 0.14570957 ] ]
null
[]
null
null
null
-17,660.735348
null
1.036757
2.169416
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:18:40
1232693566026067790392161530669209308590775653975101883133992741223617152286561820133960502991657427619762260897517786871594570438635406754682914956181983
PO_1232693566026067790392161
{"dihedrals": [122.64, 284.71, 266.31], "hash": "2328609045997724703860586920729348019866164562836096663075510762471489868786895716043650870971077109950705902140408553733060365702504745161599221080099910", "id": "MD_2328609045997724703860586"}
MD_2328609045997724703860586
null
[ "test_300K_890" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
12339328872911746067778359579697732932166461971984798660918857455056563756835620817966076024154855719288509610702322497302338430670806021945233575010493116
CO_1233932887291174606777835
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.62934531, 2.58885138, -2.06479111 ], [ -1.88752869, 2.18794951, -0.94019712 ], [ -3.74437035, 3.42304848, -1.80475116 ], [ -2.33760024, 2.30802244, -3.08686482 ], [ -2.244325, 2.72080953, 0.32963154 ], [ -0.77182101, 1.43273286, -1.0729805 ], [ -1.39475392, 2.37055771, 1.3272567 ], [ -3.34515028, 3.39179535, 0.60570515 ], [ -0.60304252, 1.74517116, 1.20961462 ], [ -1.52081574, 2.80047081, 2.18252796 ], [ -4.10569384, 3.74969201, -0.50918243 ], [ -5.03350893, 4.29890262, -0.31035276 ], [ -4.38005157, 3.72043331, -2.61605188 ], [ -0.85595752, 0.14087391, -1.61338571 ], [ -1.80429714, -0.82699288, -0.95736298 ], [ 0.16435216, -0.17275627, -1.64665686 ], [ -1.14141615, 0.2451112, -2.69779538 ], [ -2.87894917, -1.5131038, -1.58638477 ], [ -1.54945706, -1.09400564, 0.38545915 ], [ -3.81737353, -2.21112669, -0.79917402 ], [ -3.2591073, -1.43776961, -2.64975325 ], [ -3.62465528, -2.36393474, 0.55906474 ], [ -4.63759142, -2.72715096, -1.3232207 ], [ -2.4216872, -1.85000277, 1.18473074 ], [ -4.25802344, -2.85216538, 1.26691365 ], [ -2.18421619, -2.0933672, 2.24805807 ], [ -0.67018454, -0.79145522, 0.9368159 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3846191973428071127839898566712921529280895539729729752420973278699395540558034134110717334320404007122841753321657766406524107297252519661412652907969769
1
ORCA
DFT-ωB97X
null
[ [ 0.28158903, 0.16706804, 1.57630747 ], [ -1.67210997, 1.06102871, -2.50251946 ], [ -0.07466255, -0.46553658, 0.14627788 ], [ -0.16013558, 0.01285927, 0.4684526 ], [ 0.65567449, -1.58624285, -0.26506526 ], [ 0.84348878, 0.10909443, 1.38269107 ], [ 0.75038539, -0.84132423, -0.60914253 ], [ -1.13492913, 1.03503571, -1.95817277 ], [ -0.48944455, 0.47118669, -0.33890795 ], [ -0.32239008, 0.85666348, 2.09549717 ], [ 1.22880829, -0.63160029, 1.18638619 ], [ 0.37034909, -0.10664757, 0.05742307 ], [ -0.28006345, 0.25367576, -0.39641366 ], [ -1.19813813, 0.17529296, -2.78221596 ], [ -0.16853637, -0.55459751, -0.27002173 ], [ 0.83560549, -0.64370254, 0.31421998 ], [ 0.05575897, -0.19059282, 0.6269562 ], [ -1.05041274, 0.91103998, -0.0622014 ], [ -0.87123663, -1.10646072, 1.75486082 ], [ 0.3690168, -0.59347119, -0.40159344 ], [ 1.38212052, 0.39169144, 0.99976708 ], [ 2.49958658, 0.92190619, 1.68354507 ], [ 0.16702361, 0.40265127, 0.39907484 ], [ -1.23862724, -0.47019787, -1.50736023 ], [ -0.94907144, -0.61864345, -0.15406152 ], [ -0.29856426, 0.37217251, -0.94726247 ], [ 0.46891508, 0.66765117, -0.49652106 ] ]
null
[]
null
null
null
-17,660.307342
null
1.454194
3.191291
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:26:48
8510845718449712579284731898688066600959689139877936121284024931155037437689534432895810265077389201426092062940765028006194731263928238550080516466848808
PO_8510845718449712579284731
{"dihedrals": [124.3, 304.57, 300.24], "hash": "4972398108417808064974627062819397805873876379499037217950619414973065881880554216112430531001987745151704258909508085192218911415352384169037780750981766", "id": "MD_4972398108417808064974627"}
MD_4972398108417808064974627
null
[ "test_300K_678" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
4597791197802522396823714163492680921766710277689796116891478723067223111549808660077231272614407381845199534600252248327695794618638704673594036514995107
CO_4597791197802522396823714
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.56958294, 2.55691285, -0.10180243 ], [ -1.4468427, 1.71865378, -0.19971354 ], [ -2.71399185, 3.56319896, -1.07341467 ], [ -3.32074031, 2.36800514, 0.66442608 ], [ -0.48531657, 1.99834647, -1.20473202 ], [ -1.29762864, 0.61248272, 0.60991498 ], [ 0.62911984, 1.20322011, -1.21832123 ], [ -0.60722924, 2.89797965, -2.13676653 ], [ 1.05331079, 0.90175878, -0.34944408 ], [ 1.23155554, 1.41391692, -1.98438981 ], [ -1.7099592, 3.65701717, -2.04034396 ], [ -1.70717142, 4.45611612, -2.80079402 ], [ -3.53802028, 4.26064915, -1.06331726 ], [ -1.53589138, -0.67203008, 0.0371275 ], [ -3.03965871, -0.89101148, -0.1514607 ], [ -1.04518265, -1.25013395, 0.79034311 ], [ -1.15174111, -0.83898727, -0.96638691 ], [ -3.56457892, -0.79151627, -1.46312275 ], [ -3.93973352, -1.21380908, 0.88003945 ], [ -4.9725093, -0.92956867, -1.67944778 ], [ -2.8603142, -0.81440109, -2.2940081 ], [ -5.81575793, -1.02689628, -0.56204548 ], [ -5.34188392, -0.91279733, -2.72299528 ], [ -5.26776421, -1.19138259, 0.71244985 ], [ -6.86607291, -1.0501688, -0.71198938 ], [ -5.83813478, -1.30282794, 1.59093437 ], [ -3.44394961, -1.34234905, 1.82643349 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
829679607067739446056693693684789063991458949208888993999673137320673438245668539687196786814846678313878416313042628257994188206449480481106111707189295
1
ORCA
DFT-ωB97X
null
[ [ 0.7076203, -0.72888213, -0.4864322 ], [ -1.44390817, 0.54951075, -0.17077239 ], [ 1.04292887, -0.24352333, -0.05918562 ], [ 0.09123497, -0.00149603, -0.06990751 ], [ 0.17845495, -1.7040288, 1.63715126 ], [ 0.54967076, 1.15600197, -0.11619336 ], [ 0.22565879, -0.66320312, -0.11161131 ], [ -0.74257062, 1.03401909, -0.16127037 ], [ -0.22842827, 0.11937814, -0.19703226 ], [ 0.6925629, 0.14371915, -0.22945622 ], [ -0.18482431, 1.06710019, -0.68257511 ], [ -0.49719493, -0.30619767, 0.31173833 ], [ -0.151805, 0.09016604, -0.02230933 ], [ -1.81653085, 0.47610981, -0.12489778 ], [ -0.46991763, -0.56045696, -1.16441999 ], [ 0.06571546, -1.33094784, 0.1982861 ], [ 1.01268608, 0.35250524, -0.00686974 ], [ -0.81530205, -0.96343848, 0.86632525 ], [ 3.57686575, 1.1059073, -0.09127114 ], [ 1.18326078, 0.46963599, 0.27240835 ], [ -0.18328136, 0.49058483, -0.13743056 ], [ 1.03213396, -0.18357613, -0.78338156 ], [ -0.00845749, 0.03303337, 0.76362336 ], [ -1.26655964, 0.0293542, -0.96283528 ], [ -1.01249598, -0.01828693, -0.04028776 ], [ -1.21963352, -0.25694572, 0.8123431 ], [ -0.31788376, -0.15604293, 0.75626373 ] ]
null
[]
null
null
null
-17,660.572172
null
1.203719
3.745041
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:15
4660884354461471007301100505066376191202463285648102590980603686920589487252342064928273361346737148772920903976784592571836334363628434988442049061332105
PO_4660884354461471007301100
{"dihedrals": [287.37, 285.67, 283.21], "hash": "8039377678919257633324037504356531823306988252602128121831327983715320628576455254189594995591151438470996758335122053935149471712054286940028368656988993", "id": "MD_8039377678919257633324037"}
MD_8039377678919257633324037
null
[ "test_300K_1408" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
12869224056358450536119735266745535982870818411674378507713620709346592182674375556403513229865797190417860363211774192414544837135217325601599589786217851
CO_1286922405635845053611973
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.52341981, 0.76649939, 1.66261189 ], [ -0.81964551, 0.97181959, 1.62614316 ], [ 1.33647996, 1.66167295, 2.41845426 ], [ 0.96262354, -0.01184596, 1.04891595 ], [ -1.39597684, 1.98287793, 2.41999462 ], [ -1.79295139, 0.23428458, 0.93775499 ], [ -2.76949318, 2.11741038, 2.46513728 ], [ -0.6635758, 2.77571419, 3.16657851 ], [ -3.16932028, 1.89342577, 1.58639978 ], [ -3.07076016, 2.74992361, 3.16938881 ], [ 0.70292612, 2.65990211, 3.11845063 ], [ 1.19245306, 3.40103743, 3.70368784 ], [ 2.40953394, 1.62929602, 2.41456896 ], [ -1.64637961, -0.06302639, -0.530966 ], [ -2.5705141, -1.26947557, -0.82427341 ], [ -0.62656575, -0.33349033, -0.75652619 ], [ -1.8994269, 0.84629908, -1.0871689 ], [ -3.83940977, -1.23084616, -1.37591003 ], [ -2.02223071, -2.51500787, -0.47256198 ], [ -4.54426592, -2.41604846, -1.47457479 ], [ -4.30253703, -0.3168978, -1.70655246 ], [ -3.98951262, -3.67967612, -1.23085012 ], [ -5.45721838, -2.35924952, -2.05091449 ], [ -2.73038014, -3.66889855, -0.68188505 ], [ -4.5197655, -4.58470058, -1.3092035 ], [ -2.29130224, -4.66531104, -0.39556927 ], [ -1.00543783, -2.52141832, -0.09912678 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4060807134433053196001720227510301175746732065028033583132975963706541426189931362133736907446641163174878028110123913933927378310946129736194071822016846
1
ORCA
DFT-ωB97X
null
[ [ 0.94721365, 0.46592521, -0.16655978 ], [ -1.56616225, -0.64423303, -1.03460649 ], [ -0.68263975, -0.01775092, -0.30043704 ], [ 0.13465495, -0.15314661, 0.04599115 ], [ -0.23920364, 0.32329531, 0.63281717 ], [ 0.808484, -0.33935773, -1.40943679 ], [ 2.06170234, -0.93644114, 0.1894167 ], [ 1.25925027, 0.56507011, 0.25181735 ], [ -1.2766896, 0.0240062, -0.25774411 ], [ -0.75016226, 0.77647599, -0.14607995 ], [ -2.09943665, -0.79453723, -0.15964719 ], [ 0.74586323, 0.465199, 0.41655041 ], [ 0.43510383, -0.30191932, -0.09884153 ], [ -1.25008782, -0.02630143, 1.60141977 ], [ 1.67643758, 0.51670429, 0.61141297 ], [ 0.55639373, -0.09470436, 0.00000706 ], [ -0.13676816, -0.04481315, -0.02000116 ], [ 0.34434393, -0.08917105, 0.65031146 ], [ 0.04268893, 1.15670832, -0.30570991 ], [ -0.52762157, -0.85644521, -1.8414991 ], [ -0.07281421, 0.40916329, -0.02546254 ], [ 0.06547208, 2.43463051, 0.83300253 ], [ -0.61651082, -0.08460361, 0.30775654 ], [ 1.08502676, -2.63000734, 0.70492031 ], [ -0.80896928, -1.01137725, -0.42468549 ], [ -0.20692398, 1.10632186, -0.29895546 ], [ 0.07135475, -0.21869068, 0.24424312 ] ]
null
[]
null
null
null
-17,660.408215
null
1.272668
2.931064
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:31:50
1643144562396263797100424961661483601130395007238333331198505267262208054651424338837106320752196150857604784862066194254121829863899914582511149920274078
PO_1643144562396263797100424
{"dihedrals": [132.75, 160.03, 279.62], "hash": "6869200881875854145656569713153057606431497725444441412706296145562785832352285158685945993406722360132955966570570452660599649212576745985657644560601596", "id": "MD_6869200881875854145656569"}
MD_6869200881875854145656569
null
[ "test_300K_439" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
7845990076454352910318150561231369137568136174509678656290369709847098715471533750965517261743296630688883437050321803176943298448010861091431200026252087
CO_7845990076454352910318150
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.2762709, -1.19055882, 1.11024798 ], [ -0.30689868, 0.17087292, 0.94070653 ], [ 0.22974576, -1.60235621, 2.31037441 ], [ -0.64788137, -1.85071105, 0.3792427 ], [ 0.26902288, 1.04357767, 1.92035385 ], [ -0.90645887, 0.85165356, -0.14180675 ], [ 0.40253815, 2.39110811, 1.66272441 ], [ 0.71571468, 0.65001036, 3.1219028 ], [ -0.2353444, 2.81088291, 1.08682087 ], [ 0.75326481, 2.95020956, 2.39085794 ], [ 0.77399032, -0.72779675, 3.20163097 ], [ 1.28073753, -1.02674861, 4.09837304 ], [ 0.22539968, -2.67941633, 2.55929792 ], [ -1.51411792, 0.0658257, -1.13434648 ], [ -2.93972806, -0.33521992, -0.79835197 ], [ -0.95086158, -0.86857722, -1.37022564 ], [ -1.44457678, 0.67977212, -2.04452915 ], [ -3.37476965, -1.63794722, -0.5170843 ], [ -3.87492675, 0.71245312, -0.8553869 ], [ -4.7503193, -1.87663067, -0.40304225 ], [ -2.7259341, -2.52108358, -0.57327228 ], [ -5.66287253, -0.84702253, -0.3598061 ], [ -5.07638942, -2.92643205, -0.29914803 ], [ -5.21772841, 0.42391554, -0.65858778 ], [ -6.73890204, -1.04396501, -0.28796824 ], [ -5.94504811, 1.20100598, -0.80639386 ], [ -3.48189194, 1.70691814, -0.94219923 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3215649169197302504080483743353070194515366656113570535995736103407669756390564435186718966398879967089201232287809053511606233169761621688504367326643793
1
ORCA
DFT-ωB97X
null
[ [ -0.4197611, 2.05218077, -0.04891136 ], [ -0.654568, 1.35246407, -1.12676042 ], [ 0.98421825, -2.48864875, 1.26890271 ], [ -0.53580285, -0.84317977, -0.66406529 ], [ -0.14458573, 0.807111, 0.81377752 ], [ 1.20275979, -0.53097206, 1.25506828 ], [ 1.01937873, -1.94636172, 0.20848527 ], [ 0.27256339, -2.17635344, -2.02077687 ], [ -1.89075871, 1.18924008, -1.88624599 ], [ 0.39564213, 0.50002952, 1.15903057 ], [ -0.14834976, 2.19648708, 1.15065366 ], [ -0.05622967, -0.65686888, 0.51278688 ], [ 0.24227447, 0.57422859, -0.17949901 ], [ 0.26422786, -1.28462142, -0.49033159 ], [ 0.00014544, 0.56970581, -0.0492511 ], [ 0.08296534, 0.5813336, 0.22735952 ], [ -0.38985963, -0.08776592, 0.1659228 ], [ -0.29803321, 0.14085271, -1.06471457 ], [ 0.06272526, -1.42416535, 0.69194582 ], [ 0.50538772, -1.36014657, 0.89327404 ], [ 0.11048712, 0.46494983, 0.11751855 ], [ -0.59301738, -0.31403121, -0.90877244 ], [ 0.05543271, 0.55313352, 0.08031526 ], [ 0.0438457, 1.02391344, -0.01463231 ], [ 0.35503918, 0.01874279, 0.11779338 ], [ -0.32021777, 0.49794292, 0.23584627 ], [ -0.14590928, 0.59079935, -0.44471954 ] ]
null
[]
null
null
null
-17,660.55467
null
1.367506
2.982339
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:27:53
11333033856992104407359366855194664633856081508937935574597225491482352754836868098186540156362664328304913024224095936372683845025344493233496635496932982
PO_1133303385699210440735936
{"dihedrals": [181.05, 84.41, 71.31], "hash": "11069470970221530967427454270187181189030834058051382061061791941546116482991552499459655369565877750150422474731165156468686717138473226246079310527303110", "id": "MD_1106947097022153096742745"}
MD_1106947097022153096742745
null
[ "test_300K_1289" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8083631054991330101589432032329558776631663113016397646783517379452678327579959424537607600916177802783742261767979499150741866654192224774620040922497801
CO_8083631054991330101589432
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.20745619, 1.81359584, -1.41442292 ], [ -1.22353702, 1.01741973, -0.88135225 ], [ -1.79355318, 2.84779676, -2.28831396 ], [ -3.24688299, 1.62809005, -1.2470202 ], [ 0.15515448, 1.35023605, -1.10746279 ], [ -1.39349325, -0.09526683, -0.04326003 ], [ 1.11581049, 0.53925643, -0.49043085 ], [ 0.47845927, 2.31394921, -1.92794648 ], [ 0.96290133, 0.09640365, 0.40755885 ], [ 2.09829524, 0.95637968, -0.50761186 ], [ -0.47300753, 3.03973297, -2.53337484 ], [ -0.17659791, 3.87940772, -3.14197093 ], [ -2.54567029, 3.49423201, -2.66999889 ], [ -2.44102653, -0.94171482, -0.43612178 ], [ -3.83107371, -0.57121123, -0.07818966 ], [ -2.19216693, -1.95007434, -0.03655704 ], [ -2.41301328, -1.03278807, -1.51341157 ], [ -4.93180026, -0.73588633, -0.92976033 ], [ -4.04238056, 0.10495234, 1.14384335 ], [ -6.18107396, -0.10208322, -0.67534651 ], [ -4.82761099, -1.26525915, -1.83739779 ], [ -6.34775834, 0.53200282, 0.5868847 ], [ -7.02186913, -0.13333402, -1.3241801 ], [ -5.24513837, 0.6453285, 1.44925678 ], [ -7.2868511, 0.95918718, 0.85623418 ], [ -5.45982263, 0.9569175, 2.42151462 ], [ -3.16081984, 0.39529114, 1.71040803 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4274308512462606258393771882100287091532561846262635560421560874513211986727254250663136267524669411800143794009559006762804250930019773685882598147055522
1
ORCA
DFT-ωB97X
null
[ [ 0.98282965, -0.06565653, -0.62267739 ], [ 0.72002689, -0.55118528, 1.00155216 ], [ -0.91033104, -0.71271619, 0.86182975 ], [ -0.57190631, -0.09164951, 0.20255935 ], [ -1.04878989, -1.19428981, 0.75484785 ], [ -0.33685987, 1.29019556, -0.27906888 ], [ 2.58810734, 1.44112226, -0.48382702 ], [ 1.37036058, 0.34507466, -0.22749856 ], [ -0.75192677, 0.21245342, -0.29610278 ], [ -2.05472626, -0.68588551, -0.26784292 ], [ 0.1506903, 0.02992938, 0.60940978 ], [ 0.4536191, 0.05528505, -0.34381431 ], [ -0.51134044, 0.57261868, -0.5830997 ], [ 0.3279471, -1.95312609, -0.61657166 ], [ -1.3239544, 1.26782787, 1.24013307 ], [ -0.02244189, 0.51419484, -0.00922566 ], [ 0.16076276, -0.20878488, -0.66952635 ], [ -0.77106274, 1.25152001, 0.64756949 ], [ 1.80125175, -0.01259208, -1.38417652 ], [ 1.50117638, -0.06189862, 2.6139686 ], [ 0.2944772, -0.5993351, -1.16969722 ], [ 1.35777302, -0.69654391, -1.56926297 ], [ -0.47794668, -0.30270873, -0.83578925 ], [ -2.24377412, -0.89131474, -0.75984066 ], [ -0.68835341, 0.30536441, 0.19526853 ], [ 0.01681731, 1.1963164, 1.61657999 ], [ -0.01242559, -0.45421559, 0.37430328 ] ]
null
[]
null
null
null
-17,660.562335
null
1.488076
3.014995
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:49:09
6941064124871692617707896112576420816976026981061633292590615973886001851591449102175050768269145736057410449288389913867862735425708635860925856388403880
PO_6941064124871692617707896
{"dihedrals": [218.99, 279.6, 326.47], "hash": "3870638958086058585824304851583357699549292418518452130443183487134464861422977979141390537368376699880183555480163941232171360219855471366287812147411878", "id": "MD_3870638958086058585824304"}
MD_3870638958086058585824304
null
[ "test_300K_1455" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10569574444500933197216975898924011880875604671034786447928552699716217830287413671227167932254400633622773158587945451903873490842015995112137299361251754
CO_1056957444450093319721697
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.03639204, -1.15572032, 1.20186916 ], [ -0.38639327, 0.23158728, 1.2345021 ], [ 1.00020984, -1.60316813, 2.07671472 ], [ -0.57362359, -1.84840901, 0.55120626 ], [ 0.31119523, 1.07619731, 2.08916557 ], [ -1.34294137, 0.89687872, 0.4298771 ], [ 0.10112279, 2.42833668, 2.0122328 ], [ 1.19995801, 0.66314526, 2.95779166 ], [ -0.36407432, 2.76191618, 1.17092341 ], [ 0.66909244, 2.98669531, 2.59409336 ], [ 1.54938993, -0.65042213, 2.96499166 ], [ 2.41926375, -0.99637664, 3.52435197 ], [ 1.20923972, -2.64859097, 2.15842038 ], [ -1.70371695, 0.32501661, -0.84332054 ], [ -3.16869077, -0.27878836, -0.80736332 ], [ -1.00099075, -0.44797492, -1.04225174 ], [ -1.5672054, 1.11483879, -1.55445556 ], [ -3.47732289, -1.62273679, -0.73004171 ], [ -4.21247844, 0.58953953, -0.91819413 ], [ -4.82299234, -1.99587479, -0.73246121 ], [ -2.76576439, -2.46050178, -0.55383318 ], [ -5.86298692, -1.1048472, -0.79191482 ], [ -4.95144168, -3.03620314, -0.60329551 ], [ -5.54157349, 0.24252298, -0.90710427 ], [ -6.95320312, -1.38932144, -0.78796448 ], [ -6.23833454, 1.05190661, -0.93708576 ], [ -3.97580826, 1.66360573, -1.01847276 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9802019500950976670715656999545100434395059088284266750794574552752079530465199020376790727878169134656123847311180697370234060819576087974804304605627486
1
ORCA
DFT-ωB97X
null
[ [ -0.07787859, 1.72932154, 0.73398567 ], [ -0.85477525, -2.07430123, -1.79375352 ], [ -1.35574102, 1.97311635, 0.21284962 ], [ 0.14224488, 0.10272275, 0.095509 ], [ -0.0288254, 1.15231182, 0.05073286 ], [ 0.80622, -0.76986331, 0.51359079 ], [ -1.24289114, -0.83856333, -0.86598451 ], [ 1.61912443, -1.7393409, 0.84370486 ], [ 0.27649046, 0.15241864, 0.63213121 ], [ 0.60083626, 0.78425226, 0.33159514 ], [ -0.48150316, -0.32939476, -1.64975452 ], [ -0.27254638, 0.51792433, 0.60847225 ], [ 0.44831537, -0.52277503, -0.08531825 ], [ -1.54317969, -1.03365583, 1.89305861 ], [ 2.79741661, 0.32498721, -0.46467407 ], [ 0.68134805, -0.87156661, -0.57402766 ], [ -0.34377081, 0.52020693, -0.6514882 ], [ 0.03238246, -0.85296619, 0.54338106 ], [ -0.14720683, 2.61478054, -0.24460125 ], [ 0.9384095, -0.39147901, 0.28602923 ], [ -0.11199741, 0.93061318, -0.38228878 ], [ -1.94059419, 0.58608581, -0.32937817 ], [ -0.75920458, -1.19774051, 0.00625747 ], [ 0.35655394, -0.47159901, 0.24062263 ], [ 1.33480534, -0.04483709, 0.08296186 ], [ -0.8151187, 0.18128545, -0.12473715 ], [ -0.05891413, -0.43194402, 0.09112383 ] ]
null
[]
null
null
null
-17,660.416421
null
1.449265
2.872441
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:39:22
281843598482918891730426471287392851249218953004629051002696425888472715849595399021296503400095259934066504555094697239917544799232360745844472646529311
PO_2818435984829188917304264
{"dihedrals": [153.23, 108.37, 79.02], "hash": "4144700165615583763126965141313034011182319328178030344485287588217077019259651016883587202796908390949345094211373793185935283076177421804649249902327019", "id": "MD_4144700165615583763126965"}
MD_4144700165615583763126965
null
[ "test_300K_1245" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8403278601289978047529033676498667453810960889385783785053142682328206738851493082632469313378562567815079421647803298461135011156750280214199010892109939
CO_8403278601289978047529033
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.22908975, 0.18777809, 1.99900464 ], [ -0.58305879, 0.56835107, 0.86445947 ], [ -0.85444651, 0.71451864, 3.24038153 ], [ -2.06275809, -0.54204681, 1.86176698 ], [ 0.48867399, 1.55540525, 1.05185173 ], [ -0.82264979, 0.09320922, -0.43169446 ], [ 1.1866429, 1.94693333, -0.05318925 ], [ 0.94352097, 1.8439971, 2.25979409 ], [ 0.67853837, 1.71261369, -0.91008479 ], [ 1.68558525, 2.85759467, 0.02481223 ], [ 0.23394456, 1.52768787, 3.32924508 ], [ 0.50905522, 1.8645714, 4.34634777 ], [ -1.36285164, 0.36295694, 4.16690846 ], [ -1.2249617, -1.21211073, -0.68696161 ], [ -2.70497526, -1.3404373, -0.49104286 ], [ -0.69704513, -1.95794674, -0.07809508 ], [ -1.10214399, -1.38805009, -1.83616254 ], [ -3.2322992, -2.39395143, 0.23411133 ], [ -3.66004474, -0.51439938, -1.16001067 ], [ -4.61606186, -2.52795231, 0.44958886 ], [ -2.67917372, -3.25254549, 0.57876711 ], [ -5.47378923, -1.56209822, -0.01655628 ], [ -5.02266408, -3.40078614, 0.9786867 ], [ -5.03754766, -0.54805941, -0.83979066 ], [ -6.51561064, -1.69513948, 0.22899594 ], [ -5.67143068, 0.17584379, -1.27980894 ], [ -3.25840442, 0.26769731, -1.80595196 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10932352585700311538016713711054480779571222954789445029227973265472841003035399263215292677846626809832966572773897195171209610214862469524002049374908043
1
ORCA
DFT-ωB97X
null
[ [ -1.42401237, -1.22060093, -0.42993786 ], [ 1.17325639, 0.77231636, -0.48826236 ], [ -1.19726899, -1.15986657, 1.25303031 ], [ 0.65925232, 0.59860817, 0.55532209 ], [ -0.36668214, -2.34302106, -0.00865441 ], [ 1.23817915, 1.93726686, 0.61495623 ], [ 0.17625642, 0.97117463, -0.50525549 ], [ 0.44526308, 1.83158456, -0.82814814 ], [ 0.59438435, 0.53948625, 0.22916705 ], [ -0.68792761, -1.2406789, -0.28208056 ], [ -0.43198963, -0.46666908, 1.00149173 ], [ 0.44941999, 0.06218203, -0.75649702 ], [ 0.23682529, 0.42719787, -0.7910799 ], [ -1.03786016, -0.44529886, -1.98033805 ], [ -1.85390018, -0.39208346, -0.63602868 ], [ 0.20800988, 0.07488524, -0.18495832 ], [ 0.58624869, 0.27402655, 2.03362629 ], [ -1.34028639, -0.93811802, 0.31708781 ], [ 0.53457933, 0.48435049, 1.22203651 ], [ 0.81116904, -0.22636911, 0.11646366 ], [ 0.9178805, 0.11608997, 0.28926526 ], [ -1.07602189, -0.41004111, 0.2079377 ], [ 0.28921875, 0.35869192, -0.07780208 ], [ 2.5610776, -0.51015264, -0.43533824 ], [ -0.44826112, 0.27344632, -0.05234152 ], [ -0.83249203, 0.61818005, -0.37376101 ], [ -0.18431827, 0.01341248, -0.00990101 ] ]
null
[]
null
null
null
-17,660.410331
null
1.387052
2.647432
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:30:17
12410870499136217034872227810261719386526732030284535762215919189653294810989651375832622978829972072034839074902710671622932054187870102475292342768845377
PO_1241087049913621703487222
{"dihedrals": [145.46, 82.22, 54.88], "hash": "1525497124758601946339963246236892958565220279731875832426862788596576668445257528794277142724712298105935635429814328243021972615088120194691272820445766", "id": "MD_1525497124758601946339963"}
MD_1525497124758601946339963
null
[ "test_300K_1125" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3580517478532352719969122718456879099020860723020223859679643842953414551349355254112303428096541597594500588479045094298351738807592706774041652406878409
CO_3580517478532352719969122
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.7117919, 2.18363957, -1.17969058 ], [ -1.54114572, 1.66095546, -0.70284529 ], [ -2.666936, 3.07377295, -2.25912095 ], [ -3.66865486, 1.93975442, -0.75807392 ], [ -0.3601364, 1.96071513, -1.39567446 ], [ -1.45780183, 0.96771792, 0.45955981 ], [ 0.82364138, 1.29114939, -1.12945354 ], [ -0.24870841, 2.7595095, -2.46478955 ], [ 1.03348668, 0.96838685, -0.20636882 ], [ 1.60458301, 1.67952025, -1.63664732 ], [ -1.43746374, 3.28659889, -2.87558393 ], [ -1.39850893, 3.93400818, -3.73536995 ], [ -3.5772878, 3.35311089, -2.7296025 ], [ -1.63030512, -0.49819974, 0.41603928 ], [ -3.09691746, -0.79871806, 0.29509808 ], [ -1.17652774, -0.88068943, 1.3074076 ], [ -0.94165188, -0.90284048, -0.38141757 ], [ -3.78431611, -0.9275806, -0.90070463 ], [ -3.89166144, -0.78084474, 1.49111939 ], [ -5.14418736, -1.08590702, -0.99314996 ], [ -3.23768228, -0.69512456, -1.84576889 ], [ -5.90844763, -0.94292574, 0.19940473 ], [ -5.53096775, -1.17274833, -1.99698692 ], [ -5.29453295, -0.79056855, 1.45277161 ], [ -6.96344456, -0.90213819, 0.14627403 ], [ -5.92058039, -0.60297765, 2.34773436 ], [ -3.35302235, -0.55859694, 2.48101301 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4551471513230015520956867043234915196610097875061632270178636530994017659249284312332485987965370135515103094672912744392331437057596975167031424501399457
1
ORCA
DFT-ωB97X
null
[ [ -0.22456952, 0.76127465, -0.41318935 ], [ -0.01121341, 0.2011471, 0.02928819 ], [ 1.12100713, -1.19563979, -0.27765076 ], [ -0.27831812, -0.18422299, 0.51807733 ], [ 1.78918901, -0.45758648, -0.86398489 ], [ 0.30592468, -1.45104078, 0.99682566 ], [ -0.1287062, -0.06540135, 0.05283957 ], [ -2.28151507, 0.45088835, 0.08336728 ], [ -0.14598479, 0.01220156, 0.48293377 ], [ 0.04582984, 0.02930719, 0.04648274 ], [ 0.45860407, -0.04565313, 0.53469009 ], [ 0.19133629, 0.22161704, -0.38927774 ], [ -0.68006472, 0.71219038, -0.30602506 ], [ 0.74380164, 1.07974992, -1.80122746 ], [ -1.15594827, -0.36286991, 1.94257545 ], [ -0.10582981, 0.00736072, 1.04815485 ], [ -1.10975131, 0.32944386, 0.15334302 ], [ 1.75313173, 0.61124065, -1.47251888 ], [ 1.26302565, 0.82013886, 0.75478405 ], [ -0.80079823, 0.58689444, 1.65302899 ], [ -0.17459837, -0.78250531, 0.64816238 ], [ 1.2416471, -0.3821337, -0.7142558 ], [ -0.69036895, -0.00934115, 0.01833287 ], [ 0.36545364, 0.08407529, -0.61023819 ], [ -1.21461254, -0.13308617, -0.12737578 ], [ 0.56915635, -0.28300545, -0.51248458 ], [ -0.8458278, -0.5550438, -1.47465775 ] ]
null
[]
null
null
null
-17,660.540536
null
1.220695
2.369683
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:46:21
3064494431964705800069784472967837437105661911371838271683913325956579305219585506648195518606177865542215148255793342471256840806267122234514165490444632
PO_3064494431964705800069784
{"dihedrals": [264.98, 282.2, 278.28], "hash": "11211834514340470852019144132168604019353728091365329776111195026168381487344651835975982884538017045779822223031985428775713381621889726274837346355218437", "id": "MD_1121183451434047085201914"}
MD_1121183451434047085201914
null
[ "test_300K_1343" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8200091711771947885875000266777780414017243360794409816917787006768140190143196135111003864973922059036364052799336965372575877110665669731769676561471476
CO_8200091711771947885875000
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.18342903, 2.21248652, 0.87032578 ], [ -1.32968231, 1.46817435, 0.49560136 ], [ -0.32122496, 3.63863399, 1.06754905 ], [ 0.67407372, 1.65652582, 1.15984587 ], [ -2.46975636, 2.23361531, 0.06748669 ], [ -1.45386202, 0.11458784, 0.40214973 ], [ -3.48137727, 1.59491546, -0.63226135 ], [ -2.51505726, 3.54361025, 0.17250427 ], [ -3.67651462, 0.63829971, -0.3781852 ], [ -4.32208965, 2.14632734, -0.6599413 ], [ -1.47001018, 4.25368999, 0.61364689 ], [ -1.62798098, 5.32550903, 0.52924669 ], [ 0.53086057, 4.14584132, 1.36695562 ], [ -0.77659968, -0.67198075, 1.37473022 ], [ -1.39243848, -2.05136467, 1.25590838 ], [ -0.75358599, -0.18233727, 2.40770624 ], [ 0.26906727, -0.806648, 1.0172628 ], [ -1.23702002, -2.8914538, 2.33607947 ], [ -2.18836509, -2.48694169, 0.15723029 ], [ -1.80024805, -4.16199646, 2.30303137 ], [ -0.72384003, -2.56468467, 3.26924964 ], [ -2.63350711, -4.5821569, 1.22903217 ], [ -1.6485762, -4.82117984, 3.14690036 ], [ -2.79847545, -3.75972641, 0.09399055 ], [ -3.01337245, -5.57795343, 1.32288679 ], [ -3.49895414, -3.96992354, -0.76921565 ], [ -2.28359961, -1.78707147, -0.65934533 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7154045468893047644050416542251784954221752549636846039857331673359739846049190620534737956983320068368811847318408956266018728850150870055924688525877403
1
ORCA
DFT-ωB97X
null
[ [ -3.03798906, 0.28812804, 0.5720775 ], [ 0.63224611, 1.81647894, -0.1595733 ], [ -0.6420661, -2.42855, -1.65336761 ], [ 1.01629367, -0.15794641, 0.27378616 ], [ 0.88898595, -0.69622868, -0.08161121 ], [ 0.10572177, 0.71443148, 0.39511656 ], [ -0.23077222, 0.0182969, 0.39188206 ], [ -0.63168989, 0.22418893, -0.64661288 ], [ 0.26318916, -0.16109335, 0.1243083 ], [ -0.2040447, 0.26997697, -0.12583715 ], [ -0.10609142, -0.67769669, 0.22308469 ], [ 0.30366496, 0.11435663, 0.47011022 ], [ 1.54398335, 1.3005587, 0.66694003 ], [ 0.62772825, -0.13690992, -1.06834569 ], [ -1.08160978, -0.02463374, 0.13878402 ], [ -0.35629581, -0.77317092, -1.21096403 ], [ -0.13363143, 0.38377934, 0.48111012 ], [ 0.16175756, -0.65409206, 0.99561276 ], [ 0.69036166, 0.06984811, 0.36474827 ], [ -0.90979197, -0.13838836, -0.86152252 ], [ -0.1701117, -0.17490538, -0.82831375 ], [ 1.40573404, 0.7304945, 0.24316787 ], [ -0.08694606, -0.1959887, 0.13269067 ], [ -0.32952198, 0.82318832, 0.620242 ], [ -0.56589377, -0.51694014, -0.30444214 ], [ 1.04203004, -0.0840707, 1.11701093 ], [ -0.19524065, 0.06688821, -0.27008191 ] ]
null
[]
null
null
null
-17,660.547694
null
1.138876
3.104781
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:56:09
10006128075881582983254261013630382556627263106401136510072292368421835895473912203283186963190816360725564974174284899238224669855972467192695573939177977
PO_1000612807588158298325426
{"dihedrals": [212.41, 164.92, 15.21], "hash": "12179664021358200978676567474475085671088342756970720685765027275869180605081694713853152026540894064902267116123090576539864605910744874988672716545338152", "id": "MD_1217966402135820097867656"}
MD_1217966402135820097867656
null
[ "test_300K_584" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
13082074186426440058402012222992168012502318685387952688275001356513363267515808707138584661413760228325604815643334977919152576987868585050612578869087477
CO_1308207418642644005840201
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.38356813, 0.58589464, -2.51996747 ], [ 0.52649121, 1.00816529, -1.49286085 ], [ 2.57450846, 1.21108134, -2.66563677 ], [ 1.08875778, -0.34962925, -3.03420702 ], [ 0.96047792, 2.07090652, -0.74504243 ], [ -0.74207822, 0.55220877, -1.36938854 ], [ 0.16263754, 2.53592157, 0.30862672 ], [ 2.10387098, 2.75662365, -0.97314789 ], [ -0.83328075, 2.59631246, 0.07569981 ], [ 0.55411952, 3.45697997, 0.55642356 ], [ 2.90843622, 2.37192681, -1.92333282 ], [ 3.86643498, 2.85278658, -2.11352535 ], [ 3.22382675, 0.83140609, -3.49177391 ], [ -0.96579975, -0.36802315, -0.31541611 ], [ -2.39399129, -0.48868149, 0.04953315 ], [ -0.42414829, 0.02016421, 0.59287963 ], [ -0.53225351, -1.25021686, -0.59405936 ], [ -3.2490032, -1.07569386, -0.85472131 ], [ -2.9899372, -0.08421366, 1.27109776 ], [ -4.61831306, -1.28820321, -0.68186271 ], [ -2.82529, -1.37566695, -1.830948 ], [ -5.20591443, -1.00482106, 0.62675021 ], [ -5.25986365, -1.74500075, -1.4971391 ], [ -4.30738589, -0.46510089, 1.59814723 ], [ -6.2101745, -1.23871695, 0.86834926 ], [ -4.53600177, -0.33755192, 2.65089669 ], [ -2.46192683, 0.51675138, 2.01991109 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3790002484841535767155244203572601097130963398756711890206557734549631019354266043504507454396570294583547932133359546933893018491645820461677248110055558
1
ORCA
DFT-ωB97X
null
[ [ -1.84174439, -1.59113216, 1.20395421 ], [ 0.77268053, -0.10605535, -1.44965293 ], [ 2.3221601, 0.51819404, -2.00877924 ], [ 0.30434754, 0.77866893, -0.16254044 ], [ 0.00787323, 1.3850381, 0.74226604 ], [ -0.98269985, 0.09186977, -0.43824235 ], [ 0.36491744, 0.99463865, 0.02469894 ], [ -0.69388621, 0.56635218, 1.20225274 ], [ 0.45734161, -0.11856634, 0.02450823 ], [ -0.56991876, -0.55035056, 0.13017332 ], [ -0.22210187, -2.35463442, -1.0167312 ], [ -0.19054939, 0.37842178, 0.22847421 ], [ -0.21958584, 0.5266985, 0.83385487 ], [ 0.48495727, 3.36397736, 2.62567374 ], [ -1.5500605, 0.45048746, 1.05318705 ], [ -0.23351664, -0.43361831, -0.6100027 ], [ 1.01876104, -2.95146373, -0.67170258 ], [ -0.73817952, -0.86185863, -2.11518908 ], [ 0.20759372, -0.4888067, -0.3726665 ], [ -1.6103984, 0.00788456, 1.79088751 ], [ -0.15347699, 0.10795053, 0.4382437 ], [ 3.67400208, 0.18348273, -1.24319285 ], [ 0.93601587, 0.64456279, 1.02161441 ], [ -0.14166516, -0.05557115, -1.14726153 ], [ -0.96887212, -0.24437379, 0.16185007 ], [ -0.73069832, 0.21455328, -0.06920471 ], [ 0.29670354, -0.45634951, -0.17647293 ] ]
null
[]
null
null
null
-17,660.265161
null
1.62709
4.294845
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:23:32
6358106318333408803588413047797824140352264086083155651359279754532438682893954750499207478563387726030627338235332400504132587193828168964515473033333808
PO_6358106318333408803588413
{"dihedrals": [275.41, 161.29, 246.91], "hash": "8100986390066189385274890386504552065272936571703655085156125864491721069491497328987155545528440193300543508544687083454256037400196853049657148734069593", "id": "MD_8100986390066189385274890"}
MD_8100986390066189385274890
null
[ "test_300K_96" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
12488185120825366557550305603180141950618527587825639335327960858770622610102200990561286394309357724233761195670751699913463027080737565883058301186610425
CO_1248818512082536655755030
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.02069989, 0.98296777, -2.29437795 ], [ -1.20652835, 0.90778322, -1.19808134 ], [ -1.85775601, 2.12126259, -3.16819352 ], [ -2.88573939, 0.29354248, -2.54318092 ], [ -0.33741607, 1.94483993, -0.88150082 ], [ -1.11603817, -0.15929059, -0.32821021 ], [ 0.50794467, 1.82692824, 0.1438249 ], [ -0.22979216, 3.01256213, -1.61715309 ], [ 0.57306098, 1.01225457, 0.7454679 ], [ 1.08835133, 2.63211591, 0.34827729 ], [ -0.92062265, 3.06193466, -2.79142663 ], [ -0.81547104, 3.95961803, -3.36340478 ], [ -2.44966672, 2.27422128, -4.02798209 ], [ -2.16922523, -1.18202449, -0.19007839 ], [ -3.53318454, -0.64379315, 0.10602389 ], [ -1.73136308, -1.78591893, 0.61244895 ], [ -2.14117856, -1.82718673, -1.03789365 ], [ -4.60699297, -0.7372188, -0.81051015 ], [ -3.80729207, -0.04718476, 1.35026998 ], [ -5.86071386, -0.28865641, -0.46771329 ], [ -4.52738735, -1.45067293, -1.66218781 ], [ -6.07871701, 0.32836172, 0.75863628 ], [ -6.55245124, -0.49980791, -1.18470943 ], [ -5.02895247, 0.45603882, 1.66198158 ], [ -7.10029673, 0.73270775, 0.99124916 ], [ -5.31515052, 0.93706303, 2.54976987 ], [ -3.04697324, 0.09518728, 2.14338648 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1589973766214033146025152397423379460900928837714711550858871209161440888929072895318733726945566653859892908093407564212245619283926414558285726095582216
1
ORCA
DFT-ωB97X
null
[ [ -1.37464645, 0.81056992, -1.7908928 ], [ -1.38005144, -2.27915489, 0.22707441 ], [ 0.97830403, -0.87326568, 2.09281303 ], [ 1.49894431, 0.48620626, 0.57936838 ], [ 0.34858488, -0.06254194, -0.69362942 ], [ -0.78571278, -0.43742115, 0.36640521 ], [ 1.30556983, -0.05021534, 2.08270711 ], [ -0.03811101, 1.26350052, -1.94387377 ], [ -0.34781612, 0.3513192, -0.41951741 ], [ -0.1322368, -0.28597124, -0.10683177 ], [ -0.58531679, -0.36362824, 1.30833736 ], [ 0.30854759, 0.5799632, -0.36837103 ], [ -0.67169381, -0.04655649, -0.97892896 ], [ 1.54090896, 1.18105023, 0.42003766 ], [ -0.77851025, 0.23657747, 0.23911428 ], [ -0.42073193, 0.13421943, 0.25708505 ], [ -0.24612817, -0.40071881, -1.22441636 ], [ 1.48234523, -1.71068608, 0.62238389 ], [ 2.06239185, 0.08920137, 0.45790798 ], [ 1.68712786, 0.49230207, 1.56922788 ], [ 0.23849185, 0.98289026, 0.20278466 ], [ -1.36955019, 0.45371507, -0.56786281 ], [ -2.68374708, -0.17880312, -1.6578735 ], [ -2.09908056, -0.09995647, -1.36968054 ], [ 1.06194583, -0.45217632, -0.09462202 ], [ 0.37258435, 0.57136096, 1.57846288 ], [ 0.02758683, -0.39178019, -0.78720941 ] ]
null
[]
null
null
null
-17,660.380619
null
1.616015
3.159591
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:24:10
2055616181935504946699213364759787187075402750918806915483460913875520367172060123098027014131538130782978449822263662059359894658570238286789941800119289
PO_2055616181935504946699213
{"dihedrals": [161.13, 305.81, 291.3], "hash": "9402437150424646063589758566203696981343716044735335766467608724897727118573403064866785782533769442329646435867359581530043777391917942957975919413052068", "id": "MD_9402437150424646063589758"}
MD_9402437150424646063589758
null
[ "test_300K_1477" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
9924708855104352963047994457053864897994036112690665497285613627025094068375281736054674875609283736712334521198837397475543104024748936546631297797449952
CO_9924708855104352963047994
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.65407057, -0.0394129, 2.14694163 ], [ -0.93642218, 0.74603066, 1.26406299 ], [ -1.77525677, 0.39513561, 3.50418464 ], [ -2.16387459, -0.91224692, 1.88072843 ], [ -0.40852377, 1.96860573, 1.77925155 ], [ -0.57188492, 0.48884326, -0.00204288 ], [ 0.40720942, 2.58282767, 0.90601453 ], [ -0.46412124, 2.37082641, 3.05120814 ], [ 0.43149658, 2.57749969, -0.12951942 ], [ 0.96618131, 3.36167826, 1.31247864 ], [ -1.20797713, 1.58762875, 3.8814828 ], [ -1.29366448, 1.92320123, 4.91520793 ], [ -2.40693186, -0.13612058, 4.18168344 ], [ -0.57470693, -0.78618116, -0.45747149 ], [ -1.96129006, -1.38717909, -0.76559202 ], [ -0.10015622, -1.42141068, 0.27100596 ], [ 0.05105976, -0.8631295, -1.34960105 ], [ -2.21996453, -2.79743864, -0.66121662 ], [ -2.9608245, -0.49904041, -1.19885115 ], [ -3.54246235, -3.28852723, -1.00154301 ], [ -1.47475958, -3.45283342, -0.25994354 ], [ -4.48758311, -2.32128303, -1.40682047 ], [ -3.69984514, -4.33524504, -0.83495842 ], [ -4.17295574, -0.9639029, -1.61189349 ], [ -5.44896372, -2.62517692, -1.69306182 ], [ -4.91427287, -0.19612176, -1.95556032 ], [ -2.76555738, 0.5765188, -1.39802987 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8199936608374639247634582104627620315045341953860448050323832940906999911251523385471526625330247885693380543414310241683799538119402890566698377811452017
1
ORCA
DFT-ωB97X
null
[ [ 0.57965541, 1.60534465, 0.88646264 ], [ -0.86511071, -0.13935942, 2.13082928 ], [ -0.00166595, 0.53023577, -1.30023438 ], [ -0.50631951, -1.51124914, -0.69163741 ], [ 0.31404111, -1.33252072, 0.08307218 ], [ -0.12355924, 1.83272416, -0.76458664 ], [ 2.57103999, 3.41744344, -0.75342099 ], [ -0.76331593, -0.42245785, -0.52804608 ], [ -0.64450552, -0.65732515, 1.50377226 ], [ -0.87190757, -0.86807597, -0.46518881 ], [ 0.60127665, 0.1116313, -0.23529226 ], [ 0.07092056, 0.12131962, -0.10209497 ], [ -0.2465998, -0.48556576, 0.44280183 ], [ -0.82512234, -2.76078929, -0.52800672 ], [ 0.1407386, -0.680297, 0.11993753 ], [ 0.42553302, -0.60708559, 0.65993984 ], [ -0.00095091, 0.42584513, -0.19563181 ], [ -2.16637563, 2.02513257, -0.69290446 ], [ 1.32306811, 0.63970117, -0.78501536 ], [ 2.17578376, 2.77134389, 0.67401405 ], [ 0.50468209, -0.42379302, 0.07911786 ], [ 1.18289296, -0.35471817, -0.4542046 ], [ -0.65714083, -0.45121639, -0.19497152 ], [ -1.44163643, -0.23707505, 0.62249792 ], [ -1.50500739, -0.65431792, -0.27469288 ], [ 0.43823532, -1.14886517, 0.17530189 ], [ 0.29135021, -0.74601008, 0.58818162 ] ]
null
[]
null
null
null
-17,660.368231
null
1.569777
4.342443
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:37:53
4533058823197810554825491376509182109459816064030713418016179671228357710515328166703426363683885678707816307321782126106423582588476787121309356709713738
PO_4533058823197810554825491
{"dihedrals": [156.46, 75.33, 30.85], "hash": "3110581795140630470615771804230683182313139189834112434096058900857968527566286185952644793023258484555727818705830112957128748777634473298607543607279401", "id": "MD_3110581795140630470615771"}
MD_3110581795140630470615771
null
[ "test_300K_1058" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5831773504102342557071689388117594490095844444900245140285407653423131845288460700837409290695163838594238853367247154746305252898214972425243402917671039
CO_5831773504102342557071689
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.68027227, -1.13255607, 1.25335947 ], [ -0.5957486, 0.24170567, 1.24415661 ], [ 0.2097491, -1.87610159, 2.03600179 ], [ -1.43770988, -1.69797511, 0.70457064 ], [ 0.37758832, 0.85191606, 2.10898205 ], [ -1.23760812, 1.15579018, 0.46128037 ], [ 0.57287594, 2.19056709, 1.85119579 ], [ 1.11366123, 0.2265392, 2.95645886 ], [ -0.24656457, 2.68902563, 1.44833696 ], [ 1.12920743, 2.68591378, 2.53604128 ], [ 1.09241301, -1.16373123, 2.83235 ], [ 1.84476023, -1.76212666, 3.34757297 ], [ 0.14435541, -2.97300833, 2.11926926 ], [ -1.69814295, 0.73666881, -0.82694524 ], [ -3.03238733, 0.08520324, -0.82076036 ], [ -0.98256372, 0.0723746, -1.29640539 ], [ -1.70055655, 1.69629959, -1.38523316 ], [ -3.33484282, -0.9364786, -1.76902979 ], [ -3.94708983, 0.47579093, 0.13269633 ], [ -4.54605178, -1.6031233, -1.61780865 ], [ -2.70328194, -1.27808166, -2.66437345 ], [ -5.48066135, -1.14402644, -0.71397717 ], [ -4.87102422, -2.38231788, -2.30597997 ], [ -5.23543668, -0.07565745, 0.14058247 ], [ -6.46347699, -1.56710183, -0.75771407 ], [ -5.98460515, 0.32087829, 0.84936698 ], [ -3.66368228, 1.36787994, 0.72456813 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2024756234921455507889738089221379142392702347885322634269263966234883153778792827159051326303000745832623787242614531292645225214404043902152516292384234
1
ORCA
DFT-ωB97X
null
[ [ -1.13807801, -0.04650607, -0.56359714 ], [ 0.77274153, -0.57328231, 0.38418758 ], [ 0.54761306, 0.44985737, 1.07428625 ], [ 0.06227815, 0.4348806, -0.25086186 ], [ -1.372177, 1.20288115, -1.97660842 ], [ -0.5486832, -0.58323868, -0.46227466 ], [ -0.81182258, 0.9753877, 0.1670557 ], [ 1.5630403, -3.17811389, 0.43786305 ], [ 1.20093798, -0.53254831, 0.65311133 ], [ -0.14667512, -0.00156878, -0.01799522 ], [ -0.28081796, 0.52562997, 0.09256903 ], [ -0.03070388, 0.56005912, 0.5278791 ], [ 0.18962152, 0.58555884, -0.31716855 ], [ 0.57484159, 1.25408285, -0.11813849 ], [ 0.22637628, -1.24395377, -1.10992185 ], [ 0.54700821, -0.18161966, -0.07289876 ], [ -0.13080424, -0.50035759, 0.00209067 ], [ 0.38569314, -0.46492833, -0.26675045 ], [ -0.75123276, 0.98720614, -0.02036671 ], [ 0.03977913, 0.42080173, -0.82084444 ], [ -0.39778308, 0.86144959, 1.72457909 ], [ -0.71772379, 0.48412046, 0.58844101 ], [ 0.32198371, -0.03922439, -0.00387033 ], [ 0.52380784, 0.15273274, 0.58764856 ], [ -0.57099907, -0.38524117, 0.22326991 ], [ 0.2758312, -0.36916986, -0.51405102 ], [ -0.33405295, -0.79489548, 0.05236662 ] ]
null
[]
null
null
null
-17,660.592404
null
1.098259
3.568645
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:09:55
3323716091186388442783736873464219220282036097669016767544095581238812910069940704016786074409502728204128190297119239275395714660001260567877433636413003
PO_3323716091186388442783736
{"dihedrals": [149.75, 85.07, 30.65], "hash": "4074642639413139753888806372377818617992547154712711349819317174703133149813679824160326508329525159452938048000493589570513074147014990950393945253661166", "id": "MD_4074642639413139753888806"}
MD_4074642639413139753888806
null
[ "test_300K_1227" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6466975924423704513787958739894924703035621663898926703786082693843615120565945675237341700245356402931832779692598857536735266006525691004693728032917589
CO_6466975924423704513787958
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.33317906, 0.63681421, -2.07082351 ], [ -1.34322927, 1.17033805, -1.29958209 ], [ -2.70135196, 1.2880749, -3.23855386 ], [ -2.97073446, -0.21516943, -1.86053941 ], [ -0.77968082, 2.37224514, -1.69310375 ], [ -0.87515889, 0.72923909, -0.07313076 ], [ 0.17797539, 3.01543084, -0.92050039 ], [ -1.0574171, 2.97655749, -2.88991167 ], [ 0.14097046, 2.90265342, 0.11613661 ], [ 0.08136938, 3.97610109, -1.17365631 ], [ -2.01864653, 2.42604433, -3.63728629 ], [ -2.18688706, 2.79244813, -4.67292823 ], [ -3.57135422, 1.00550538, -3.77664561 ], [ -1.39149525, -0.47792013, 0.38309994 ], [ -2.94516812, -0.52328843, 0.73192069 ], [ -0.77673965, -0.82076721, 1.20066288 ], [ -1.24607438, -1.24499129, -0.44673154 ], [ -3.66509271, -1.60254243, 0.47311597 ], [ -3.55826439, 0.601285, 1.24930111 ], [ -5.10862465, -1.58999198, 0.64036575 ], [ -3.28793819, -2.3900349, -0.16352257 ], [ -5.67987424, -0.53671133, 1.32320508 ], [ -5.86380483, -2.34099722, 0.18742457 ], [ -4.89297074, 0.62376133, 1.52825407 ], [ -6.73251359, -0.52469325, 1.58193274 ], [ -5.25908648, 1.53201149, 2.0026046 ], [ -3.01004563, 1.56562384, 1.42020589 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9936549955009102748114471732401774924114415019916354326058925794322210734248335324281950493964495637683672447484612254925684685095099265493399997697725058
1
ORCA
DFT-ωB97X
null
[ [ -1.42952162, -0.5385138, -0.67689292 ], [ 0.47073139, -0.16040969, 1.37478734 ], [ 0.48924952, 0.88394947, -0.04841072 ], [ 0.46213703, -0.20546607, 0.64888941 ], [ 0.30662524, 1.22546029, -1.64146134 ], [ -0.45400783, 0.46457888, -0.16558217 ], [ -0.25640964, -0.14126493, 1.14633663 ], [ 0.08811615, -0.63056284, 1.18175052 ], [ -0.21127373, -0.25892782, -1.42962467 ], [ 0.56068087, 0.90130906, -0.03376126 ], [ 0.3930934, -0.4297617, -0.49235836 ], [ 0.06791479, 0.35612001, 0.90778545 ], [ -0.57437708, -0.66436544, -0.61857134 ], [ -1.69989277, -2.02992618, -1.48325759 ], [ 3.97844954, 2.33613397, 0.35899108 ], [ 0.1855017, 0.17852556, 0.59119063 ], [ -0.14039198, 0.55329037, 0.84581814 ], [ -4.17140562, -2.56026276, -1.92864462 ], [ 0.72870904, 2.16724853, 0.4191553 ], [ -0.03654015, -0.94270579, -0.19746437 ], [ 0.45695079, -0.43937321, 0.20139936 ], [ 0.2813517, 1.12555427, -0.39805077 ], [ 1.90560274, 0.71716609, 0.95826755 ], [ -0.63963186, -0.58954792, 1.00451464 ], [ -0.14654483, -0.01598672, -0.15582085 ], [ -0.474672, -0.1601828, -0.11933139 ], [ -0.14044478, -1.14207884, -0.24965368 ] ]
null
[]
null
null
null
-17,660.210236
null
1.512342
5.260726
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:13:25
903634864809528939438298070630925868290377697633824867525973829201596530281006224505057503671285246673506392089845567979602370541851921697704933177464454
PO_9036348648095289394382980
{"dihedrals": [180.39, 294.41, 326.46], "hash": "9290726281858156588613078388083251945459183789394495269743227720754565596124127417587882302663545381832039005091491631939207624086207488492956411624186285", "id": "MD_9290726281858156588613078"}
MD_9290726281858156588613078
null
[ "test_300K_1512" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
1479483840447129252773613412178150789015025944376119879980020982211214640680026853930249805951637193621493660611016307031828316774933700654626826099261367
CO_1479483840447129252773613
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.36723693, 0.51975622, 1.61081443 ], [ -0.80994045, 1.02072737, 1.09142301 ], [ 0.86880128, 1.0496482, 2.78113083 ], [ 1.02441806, -0.3349287, 1.27811561 ], [ -1.50058713, 2.0653957, 1.78349052 ], [ -1.32471754, 0.81017636, -0.16502426 ], [ -2.55747744, 2.66196445, 1.21098963 ], [ -1.03330564, 2.49077403, 2.94070236 ], [ -2.6196308, 2.50349046, 0.23231162 ], [ -2.91418461, 3.55095227, 1.46622279 ], [ 0.1401826, 2.02035222, 3.47877815 ], [ 0.40367248, 2.41249663, 4.49615168 ], [ 1.78319541, 0.64440881, 3.24704351 ], [ -1.09650779, -0.42080235, -0.9267796 ], [ -2.21132675, -1.42739577, -0.64207154 ], [ -0.00181822, -0.68932706, -0.72939862 ], [ -1.11945144, -0.06203156, -1.93144959 ], [ -3.45244168, -1.25404008, -1.20897223 ], [ -1.97241722, -2.48993605, 0.23179945 ], [ -4.50188159, -2.14506603, -0.91572029 ], [ -3.65377322, -0.38904616, -1.84751521 ], [ -4.29482757, -3.28467537, -0.08589851 ], [ -5.41561496, -1.97958345, -1.46728153 ], [ -3.01456878, -3.43274324, 0.46671835 ], [ -4.98614069, -4.10996126, 0.18640551 ], [ -2.77415794, -4.25030968, 1.13269314 ], [ -0.99173301, -2.65686557, 0.65697688 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
757866364310156735582968378264923757123050115436876333675472682445150106876701456265661857440172517293622599812090792415387507783642127676322378148363238
1
ORCA
DFT-ωB97X
null
[ [ 0.8345611, -1.31528782, -0.37329409 ], [ -0.17157951, 0.02448297, -1.06931333 ], [ 0.26943438, 0.8855817, 2.67605082 ], [ -1.29707847, 0.94828657, -0.62530651 ], [ 2.45789593, -0.52129183, 0.94266832 ], [ -0.24325324, -0.72312056, -0.41950446 ], [ -1.21535258, -0.36971166, -1.01456646 ], [ 0.86092591, 0.48856739, 1.55281744 ], [ -0.19038813, -0.3514495, -0.75598874 ], [ 0.18853499, 0.65777648, 0.93327312 ], [ -1.30673208, -0.20863191, -1.01684129 ], [ -0.10345147, -0.33721187, -1.15469393 ], [ -0.38939823, 0.17292326, -0.40679255 ], [ 1.07120528, 0.88902353, 1.83705559 ], [ 2.17978768, 0.14454105, 0.6277123 ], [ -1.60622983, -0.49862194, -0.13195855 ], [ -0.21705582, 0.12225643, -1.00760998 ], [ -1.35294512, -0.31188877, 0.18658748 ], [ -1.54312056, -0.9046819, -0.51349142 ], [ 0.49525594, -0.77965958, -0.0532112 ], [ 0.08832811, -0.23954862, 0.02441458 ], [ 0.96107004, 0.38040692, 0.01597608 ], [ -0.48036197, -0.11785648, 0.21491968 ], [ 0.86917587, 1.17194142, -0.01945112 ], [ -0.121371, 1.02649972, -0.64204384 ], [ -0.18725893, -0.31202719, 0.06177693 ], [ 0.14940171, 0.07870219, 0.13081514 ] ]
null
[]
null
null
null
-17,660.36757
null
1.345121
2.831625
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:02:29
9922408775736260902470294103162829721388350728940554537053617130556061522712908300426599855149530338859371066232059817488929109477148804831423029565601612
PO_9922408775736260902470294
{"dihedrals": [198.75, 91.22, 257.88], "hash": "1029546506837482979597547255970573255991815408622073129799208367400114507114003319184990914027302869858135703145235610323846719392455215197802534823747553", "id": "MD_1029546506837482979597547"}
MD_1029546506837482979597547
null
[ "test_300K_411" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
625945122828911295360034132434621039497870286728221743044903806313567272420888515561682307442401697408527627617372262771381701550626449606430403780567014
CO_6259451228289112953600341
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.42654885, 2.6152885, -0.26995671 ], [ -1.4106687, 1.70795764, -0.3373146 ], [ -2.49365367, 3.61195821, -1.23948318 ], [ -3.14353351, 2.45980835, 0.53518428 ], [ -0.34920584, 1.88477579, -1.22543567 ], [ -1.38242866, 0.60112616, 0.53568961 ], [ 0.74537689, 1.07675133, -1.25908078 ], [ -0.33259853, 2.97676957, -2.02715352 ], [ 0.96450601, 0.49344427, -0.43064444 ], [ 1.617545, 1.5281358, -1.47255514 ], [ -1.44310198, 3.7743018, -2.11188646 ], [ -1.56958368, 4.50764442, -2.91080474 ], [ -3.21647861, 4.4341171, -1.2098735 ], [ -1.66967954, -0.71041797, 0.00788635 ], [ -3.21730051, -0.85585113, -0.1164471 ], [ -1.18968924, -1.43283661, 0.69374393 ], [ -1.24364114, -0.85118305, -1.03623833 ], [ -3.8368505, -0.30761324, -1.22536998 ], [ -3.99882723, -1.58982535, 0.80979134 ], [ -5.19231574, -0.49075448, -1.39187832 ], [ -3.2029773, 0.18741003, -2.00827814 ], [ -5.97286075, -1.13593804, -0.44128776 ], [ -5.65345372, -0.15008397, -2.30787583 ], [ -5.36860797, -1.64428188, 0.67865797 ], [ -7.04751877, -1.09811299, -0.52351886 ], [ -5.98758944, -2.18125911, 1.4120101 ], [ -3.45210328, -2.13884749, 1.65271379 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9456822817932127319388430128956361229711785044082771767735701991477705205083220526696959253272217980765866290588048412767968936518448224465006565948999948
1
ORCA
DFT-ωB97X
null
[ [ -0.60267095, -0.13957879, 0.15494097 ], [ 0.1265846, -2.35403623, 0.77685565 ], [ -0.34743779, 1.38862199, 0.61592679 ], [ -0.18485827, 0.20223864, -0.26339084 ], [ -0.24337907, 2.74731064, -0.57333807 ], [ 0.55602924, 0.49838609, -0.18799845 ], [ 1.52367479, -1.7868897, 1.19424764 ], [ -0.84551485, -0.09633468, -0.84518519 ], [ -1.06290764, 0.54595864, -0.56932216 ], [ -0.04756736, 0.57075104, -0.78313916 ], [ 1.01386975, -1.79588042, 0.50316625 ], [ 0.82208509, 0.03801034, 0.12731184 ], [ -0.29269419, -0.60229706, 0.01241404 ], [ -1.14533072, 0.48384868, -1.10266595 ], [ 1.1234609, -1.13930346, 0.91326868 ], [ -0.38984742, 0.29188491, -0.18336933 ], [ -0.14338876, 0.27096119, 1.1371919 ], [ 0.94596872, 0.18128254, -0.87815993 ], [ 2.27220994, -0.11246896, 0.90839406 ], [ -0.62529147, 0.2138802, -0.64402 ], [ -0.8038677, -0.38467558, 0.72457694 ], [ -0.04080244, 1.09675337, -0.40269872 ], [ -0.19168999, 0.26242672, -0.1518169 ], [ -0.51500345, -1.17637138, 0.94081828 ], [ -0.30746638, -0.36749488, -0.19307435 ], [ 0.35597183, 0.22377087, -0.13246186 ], [ -0.95013641, 0.93924528, -1.09847214 ] ]
null
[]
null
null
null
-17,660.524333
null
1.304883
2.817031
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:14:01
5018387267835519398970816664898039489397447526544928596011489451751536135621806514359668749672739104807106270399764374754261571739869957166840505983380684
PO_5018387267835519398970816
{"dihedrals": [284.87, 280.15, 257.53], "hash": "7419063626841944286156297099061253666286193293707486530401848112077962583011719595272944562255368931653126924088553236671935185529660477537973779867093885", "id": "MD_7419063626841944286156297"}
MD_7419063626841944286156297
null
[ "test_300K_1394" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11867854582988965246059456654151422320974480681227467667287862234311170679344929664139584812343805219375894403066213945662147789905849711759457039285846986
CO_1186785458298896524605945
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.52923988, 1.11984743, -1.39668161 ], [ 0.29703455, 1.65914004, -1.08100955 ], [ 2.59482542, 2.01919611, -1.67481888 ], [ 1.84575338, 0.09435417, -1.29585354 ], [ 0.18256079, 3.04532747, -0.93149801 ], [ -0.80368546, 0.84260306, -0.9563167 ], [ -1.04702099, 3.60032045, -0.50695818 ], [ 1.17230773, 3.86697667, -1.19468602 ], [ -1.75704753, 3.0148465, -0.01324602 ], [ -0.93311509, 4.49293109, 0.01888187 ], [ 2.33601972, 3.35363837, -1.5766703 ], [ 3.05763835, 4.10436743, -1.69241434 ], [ 3.59503823, 1.61733645, -1.93086218 ], [ -0.7634905, -0.22536861, 0.00093045 ], [ -2.04445354, -1.02373914, -0.01144817 ], [ -0.54734518, 0.22800773, 1.03456618 ], [ 0.04809183, -0.88214279, -0.28420055 ], [ -2.6323256, -1.37162843, -1.23420058 ], [ -2.58621582, -1.60502042, 1.14248909 ], [ -3.78488051, -2.16454677, -1.28175494 ], [ -2.31664795, -0.86928185, -2.14388245 ], [ -4.33848484, -2.67129102, -0.12893816 ], [ -4.30870727, -2.39303548, -2.23957602 ], [ -3.70507403, -2.41005294, 1.073746 ], [ -5.30046835, -3.15636257, -0.04405729 ], [ -4.24961546, -2.80919367, 1.9718249 ], [ -2.0833265, -1.55222567, 2.0819104 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10681602762092017658216702905988377456471627045317624051654361856780481375401319402891558811252189228765976210093426387593281775823881060138392119409328354
1
ORCA
DFT-ωB97X
null
[ [ 1.58125649, 1.50980548, 0.0981563 ], [ 0.30764206, -1.94120623, -0.181741 ], [ 0.1081326, -1.57945276, -0.02360995 ], [ -0.72227614, -0.58252099, -0.32986839 ], [ -2.055746, 0.24686899, 0.58921261 ], [ -0.93708463, 0.27511679, 0.45404554 ], [ -0.23705597, 0.52923617, 1.1574402 ], [ -0.47374834, 0.45792148, 0.32195836 ], [ 1.33146525, 0.22556054, -0.94145687 ], [ 0.10879097, -0.9716802, -0.941769 ], [ -0.49539698, 0.10118253, 0.32826527 ], [ 1.46441303, 0.85060743, -0.53112815 ], [ -0.64097772, 0.40671669, 0.19502476 ], [ 0.25607258, 1.3231672, 1.11218801 ], [ -0.14892102, -0.64643881, -0.40757656 ], [ -0.26013055, -0.78520944, -1.20702121 ], [ 0.50893408, -0.37423395, 0.16569396 ], [ -0.7312417, 0.5918796, -0.06614526 ], [ 0.48111979, -0.21652764, -0.34717799 ], [ -0.42731669, -0.1634635, -1.3779365 ], [ 0.32657971, -0.18368576, -0.05103221 ], [ -0.00389065, 0.35360186, 0.75950391 ], [ 0.66231196, 0.40720893, 0.58338585 ], [ -1.35724523, -0.48212209, 1.0521024 ], [ -0.09916512, -0.39364879, -0.61876916 ], [ 1.09082719, 0.46481758, -0.54660964 ], [ 0.36265102, 0.57649891, 0.75486474 ] ]
null
[]
null
null
null
-17,660.529755
null
1.216898
2.188497
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:31:25
12153814161800206069470816755679959178514082026908690134410221642140948031103702452236042227470164023992538231015228190256877233984183916312796366188180943
PO_1215381416180020606947081
{"dihedrals": [235.88, 180.69, 213.87], "hash": "11869271957368978760942192954126239480404983696499049130026969279348722095688756575095576261935596172526559795232323065186510541580010424158084151161835221", "id": "MD_1186927195736897876094219"}
MD_1186927195736897876094219
null
[ "test_300K_12" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6905170983261428241071691469512233454259798403423653788079618713746184097321862368855669018322074697443661055619461521117892588686664122028589296624533363
CO_6905170983261428241071691
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.65357106, 1.24368394, -0.33274986 ], [ 0.15696858, 1.0393733, -1.58248027 ], [ 1.98489615, 0.80800311, -0.08276482 ], [ 0.04386257, 1.61211793, 0.49894337 ], [ 0.89985641, 0.32638305, -2.56816112 ], [ -1.08854831, 1.29587427, -1.98565516 ], [ 0.26578959, 0.00985406, -3.73799419 ], [ 2.11207942, -0.08055039, -2.3423869 ], [ -0.49777009, 0.55740665, -3.99030619 ], [ 0.82829717, -0.32572268, -4.46055142 ], [ 2.68004241, 0.17621397, -1.1373962 ], [ 3.67976774, -0.24801812, -0.98963146 ], [ 2.50976049, 1.05590899, 0.78629698 ], [ -2.05524806, 2.00746616, -1.21734702 ], [ -2.67872434, 1.15666877, 0.01039469 ], [ -2.81147635, 2.31684928, -1.97603261 ], [ -1.58452152, 2.87957887, -0.79423727 ], [ -2.93984913, -0.1652009, -0.22910277 ], [ -2.96445982, 1.6212595, 1.33277456 ], [ -3.38614369, -1.03085522, 0.80523392 ], [ -2.70857358, -0.53475329, -1.21621019 ], [ -3.76189226, -0.56760279, 2.06247281 ], [ -3.60310268, -2.07242553, 0.63699281 ], [ -3.56666622, 0.78508691, 2.25810126 ], [ -4.27235836, -1.10718159, 2.8751062 ], [ -3.81503094, 1.20118751, 3.2442081 ], [ -2.9238239, 2.65448529, 1.54770743 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12581208225616685769587008910212274389928742413292869697318676167873590602459148293048366347479162384513349104794627339128751652719208754860116035414420120
1
ORCA
DFT-ωB97X
null
[ [ 1.09128182, -0.2903008, 0.9635603 ], [ -0.03102079, -0.64554185, 0.24644212 ], [ -0.02150377, -0.4757279, -2.92571134 ], [ 0.10160148, 0.16935119, -0.40484956 ], [ -0.56372101, 0.58966211, 0.51505956 ], [ -2.24330234, 0.42011391, -0.63528452 ], [ 0.3479345, -0.50749125, 1.30805985 ], [ 1.50564503, -0.41806663, 0.38390058 ], [ -1.43973473, 0.99203861, -0.44793579 ], [ 1.09532577, -0.57821931, -1.22691443 ], [ -1.15114109, 0.20665233, 0.78609825 ], [ -0.1763838, 0.34771512, -0.05429998 ], [ 0.54115934, 0.14063914, 1.60265653 ], [ -0.48904611, -1.00104254, 1.32524964 ], [ 0.49650758, 1.23879644, -0.2899184 ], [ 0.29481462, -0.29840291, 0.75663437 ], [ 0.19625413, 0.75521481, 0.18711316 ], [ 0.09488645, -1.46546985, 0.79472057 ], [ -0.41214499, -0.64946003, -1.94635132 ], [ -0.82309124, -0.18722978, -0.20642939 ], [ -0.02287731, -0.46149687, -0.20299861 ], [ 0.05324887, 0.6036913, -0.56799965 ], [ 0.24544343, -0.41648668, -0.61355294 ], [ 0.41234451, 0.99553048, 1.37190432 ], [ 0.48574952, -0.35079783, -0.69545683 ], [ -0.02635857, 0.05169486, -0.36565272 ], [ 0.4381287, 1.23463394, 0.34195621 ] ]
null
[]
null
null
null
-17,660.512826
null
1.293594
2.964214
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:17:45
6421106420205075798136994296974388164997613747711302654832110494873467428577570610631129883968988011788684008783910796697977145375381406030972471434813298
PO_6421106420205075798136994
{"dihedrals": [180.79, 285.54, 139.11], "hash": "11426219291227280262847735507515466709891550410631369109323878457727441767809183924585492238716934535677618717654719699835275309721628142629921091998564445", "id": "MD_1142621929122728026284773"}
MD_1142621929122728026284773
null
[ "test_300K_291" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10653412139973502247840255759295899152358684858794090748569225967954115798344342583179136850073127673520331015849107048313913111202234646006408571131047725
CO_1065341213997350224784025
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.59771823, -0.74667401, 1.25954437 ], [ -0.7177363, 0.63541117, 1.07783559 ], [ 0.34924702, -1.28686125, 2.19177146 ], [ -1.14357736, -1.40750156, 0.53504454 ], [ 0.14351892, 1.4459556, 1.91336355 ], [ -1.54663656, 1.29680081, 0.21855199 ], [ 0.08687777, 2.7791673, 1.70647817 ], [ 0.8313909, 1.0326147, 2.93113589 ], [ -0.54962525, 3.17438475, 1.07720307 ], [ 0.59757418, 3.41192564, 2.33992845 ], [ 0.95885004, -0.36253342, 2.99709725 ], [ 1.54569208, -0.72884023, 3.83784369 ], [ 0.59547756, -2.31425564, 2.30442904 ], [ -1.81342437, 0.65021386, -1.00254864 ], [ -2.9767401, -0.28513465, -0.867722 ], [ -0.99857452, 0.05721763, -1.41456071 ], [ -1.96090058, 1.44179756, -1.72713051 ], [ -3.15881992, -1.42745081, -1.76041049 ], [ -3.77222059, -0.25163888, 0.28872507 ], [ -4.18045735, -2.36161743, -1.55369212 ], [ -2.45041891, -1.55134032, -2.64287947 ], [ -5.05029892, -2.11668492, -0.49058804 ], [ -4.31250684, -3.25664668, -2.16682067 ], [ -4.84305377, -1.11127126, 0.40833598 ], [ -5.8446987, -2.8440923, -0.39250035 ], [ -5.67515532, -0.87640657, 1.15303103 ], [ -3.59994114, 0.44047603, 1.125592 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8293275364082463200376993280572363880686067140595893050656070037124764380897475190319725326921042040974388317841566345190135507133354593997828724829298995
1
ORCA
DFT-ωB97X
null
[ [ -0.06123457, -0.11516106, -1.65403263 ], [ 1.37109951, -1.69364748, 1.42128179 ], [ -0.84819614, 2.2181756, -0.54521007 ], [ 0.41239356, 0.45957208, 1.00902588 ], [ -2.15641443, 0.88043746, -0.80269255 ], [ 0.84656977, 0.03861164, -0.06575871 ], [ 1.51165752, 1.30784768, 1.15547757 ], [ 1.14695181, -3.48933704, 0.38524605 ], [ -0.95379042, 0.448068, -0.94632756 ], [ -0.51489815, -0.82488453, -0.56345432 ], [ 0.09702921, 1.48827474, 0.94371848 ], [ 0.26553142, 0.21647546, -0.06684066 ], [ -0.2008472, -0.88285873, -0.05721924 ], [ -0.42891678, -0.32106759, -0.46878767 ], [ -0.80504848, -2.4519177, -0.02679765 ], [ 0.77571823, 0.05217549, 0.3931826 ], [ -0.45533304, 0.35205593, -0.23523857 ], [ 0.93035316, 1.16880936, -0.36135545 ], [ 0.36644884, 0.84275219, -0.33257899 ], [ 0.73011611, 1.02972353, 0.23423508 ], [ -0.89235317, 0.21400064, 1.17669269 ], [ -0.1937552, -1.59083266, -0.83603409 ], [ 0.13822812, 0.3517916, -0.05160824 ], [ -2.20583082, 0.68898866, 1.26348494 ], [ -0.45961895, 0.14707397, 0.34971325 ], [ 1.50069957, -0.60902945, -0.60116525 ], [ 0.0834405, 0.07390223, -0.71695669 ] ]
null
[]
null
null
null
-17,660.404814
null
1.507606
3.693154
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:41:42
6559201951681760915508926938454552379824549208854774276372258320527543621461695881075349025065085071291460489132941749917275817168559055927217479563909221
PO_6559201951681760915508926
{"dihedrals": [147.0, 87.01, 10.7], "hash": "3314149675413145461482170441607158451619457489127187408076079581728693807039985849540992622870290488727725202483656047437121962951458906313992916868468201", "id": "MD_3314149675413145461482170"}
MD_3314149675413145461482170
null
[ "test_300K_1320" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3636611836949549292236371893965184926287183776144473323781412438997228111144569170339269641578013805048736156775450475411995603993039777368222122887426442
CO_3636611836949549292236371
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.14822432, 1.5239759, -1.74393951 ], [ -1.98708517, 2.00766706, -1.16390446 ], [ -4.14299181, 2.39184549, -2.17030641 ], [ -3.27942158, 0.39280682, -1.78339729 ], [ -1.97612146, 3.41416608, -0.83987369 ], [ -0.924092, 1.2925783, -0.74424838 ], [ -0.97386119, 3.94119444, -0.1070137 ], [ -2.96412861, 4.29434001, -1.23586639 ], [ -0.14609005, 3.39988287, 0.11722859 ], [ -0.82150732, 4.89980262, -0.1911376 ], [ -3.99650624, 3.75604169, -1.90553054 ], [ -4.69005385, 4.53468218, -2.27734519 ], [ -5.01920016, 2.07396819, -2.76748036 ], [ -0.75508579, -0.11519457, -0.87794352 ], [ -1.67122401, -1.01598753, -0.0498831 ], [ 0.33932615, -0.29468286, -0.59353057 ], [ -0.81295958, -0.45196893, -1.93399458 ], [ -2.66751424, -1.81501685, -0.66758213 ], [ -1.69468937, -1.11441508, 1.32707697 ], [ -3.70148982, -2.50137872, 0.01464033 ], [ -2.66624224, -1.86618973, -1.72183433 ], [ -3.80427321, -2.47022977, 1.43387097 ], [ -4.49981025, -3.04419879, -0.51301953 ], [ -2.76618622, -1.75335591, 2.04503758 ], [ -4.45778576, -3.03303883, 2.03991118 ], [ -2.6444937, -1.67021478, 3.12288925 ], [ -0.97942333, -0.53544689, 1.97314647 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2373589967307068650861132595137849262740713798404696242381853981866989118434080217931891862616164014024740407716848172515739291560548527842706071087821762
1
ORCA
DFT-ωB97X
null
[ [ 0.4109811, -2.21374938, 0.18069354 ], [ -1.5558314, 1.20394359, 0.26952676 ], [ -1.02594792, 1.06424141, -0.59131579 ], [ 0.13590668, 1.64831652, -0.35173053 ], [ -1.58479608, 0.12386364, -1.25817038 ], [ 1.0313432, -0.47690873, 0.73127643 ], [ 1.06871921, -1.37844288, 0.84009678 ], [ 1.41027665, -2.03265899, 0.43922631 ], [ -0.41922492, -0.10876409, -0.28325027 ], [ 0.03896018, 1.81996659, -0.10046378 ], [ 0.26558299, 0.43018848, -0.32745535 ], [ 0.03027013, -0.76198866, 0.16968591 ], [ 0.55123276, -0.08526551, 0.60812052 ], [ 1.2717708, -0.91367804, -0.05712292 ], [ -1.22086397, -0.7304608, -0.11752443 ], [ -1.45246657, 0.37965003, -0.14443713 ], [ -0.23424267, 0.4391506, 0.18967274 ], [ -0.7460132, -0.00941708, 1.07459887 ], [ -0.61756547, 1.05577762, 2.00963874 ], [ -0.12795169, 0.0542547, 0.664357 ], [ -0.11565777, -0.06507884, -1.38762271 ], [ 3.04194406, 1.46775001, -1.52940342 ], [ 0.61192791, 0.19018942, -0.22508057 ], [ 1.38014475, 0.21830095, -0.39633548 ], [ -1.20617135, -0.49456255, 0.3265521 ], [ -0.41719625, -0.23475487, 0.08292054 ], [ -0.52513116, -0.58986316, -0.81645347 ] ]
null
[]
null
null
null
-17,660.349398
null
1.462144
3.707666
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:45:36
3053654433115483706993803447768558240204136216245647186769641546080330137591123466210017671247001026668080581803428213423050096095942632617855655271937557
PO_3053654433115483706993803
{"dihedrals": [176.05, 291.46, 294.63], "hash": "13302343789319408535023968971588319707651237575993091587063156591087231211226368418894946312652827383795791986634190161904697043035113525298582249284987889", "id": "MD_1330234378931940853502396"}
MD_1330234378931940853502396
null
[ "test_300K_837" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8942886087660379961415716585736273690684379223037878393651535319351362662629470186074943771448871358399271727275604200183889026684730982687669556589428226
CO_8942886087660379961415716
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.92058196, -0.58503812, 1.73427012 ], [ -0.40273352, 0.36791257, 0.81283419 ], [ -0.58844639, -0.46347554, 3.10228893 ], [ -1.62962008, -1.29354714, 1.25958235 ], [ 0.5385345, 1.30462031, 1.31636633 ], [ -0.80077124, 0.54952487, -0.47957938 ], [ 1.01946674, 2.3057879, 0.45891207 ], [ 0.87862792, 1.28704076, 2.58367447 ], [ 0.61073161, 2.28874857, -0.43151349 ], [ 1.85417946, 2.85928504, 0.65407695 ], [ 0.35723672, 0.37827653, 3.48437651 ], [ 0.68478093, 0.53413129, 4.52632742 ], [ -1.049606, -1.12856935, 3.76603132 ], [ -1.46954976, -0.51442983, -1.14188561 ], [ -2.89671134, -0.75424978, -0.7933386 ], [ -0.85443923, -1.39560774, -0.90136483 ], [ -1.35806093, -0.26387648, -2.21928635 ], [ -3.36859727, -2.07248196, -0.82549474 ], [ -3.80761889, 0.25560792, -0.43591632 ], [ -4.62870565, -2.42779455, -0.36826998 ], [ -2.74398284, -2.79405544, -1.38530144 ], [ -5.46055375, -1.42398721, 0.14171419 ], [ -4.91492157, -3.47594015, -0.28357391 ], [ -5.0457099, -0.0431882, 0.095044 ], [ -6.39292122, -1.65684832, 0.62197745 ], [ -5.76369467, 0.70078753, 0.41943624 ], [ -3.44955432, 1.29940184, -0.45121296 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6795792902855636676931184042452865311863325846023909728941850745711693945095955613765762773923647002107865229687918407991911491120201625131464239462454739
1
ORCA
DFT-ωB97X
null
[ [ 0.06750687, 1.55946355, -2.44476174 ], [ -0.83203847, -1.06526073, 1.65011336 ], [ -1.29197672, -2.19740746, -1.89054169 ], [ 0.28498348, 0.23375061, 1.14099881 ], [ 0.17187368, 0.85640862, -0.1298971 ], [ -0.16417237, 0.30822325, -0.04986928 ], [ 0.14565544, -0.84088031, 1.92423886 ], [ 0.73907823, -0.26896948, 1.24212426 ], [ -0.17600898, 0.18780942, -1.43594405 ], [ -0.66259901, -0.52503566, 0.07166239 ], [ 2.01296471, 3.55394635, -0.59474585 ], [ -0.15374624, -0.27481187, -0.53886083 ], [ -0.62283374, -1.01591132, 1.15999836 ], [ 1.32020174, 0.22595962, -0.68026557 ], [ -1.52002061, -0.31651083, 0.30021218 ], [ -0.3726462, -0.28366336, -0.44249127 ], [ -0.0114763, -0.22592643, 0.47301303 ], [ 0.81640893, -0.06489363, -1.10965086 ], [ 1.24672381, 0.87615787, 0.52869782 ], [ -0.48710749, 0.56169696, 0.72227438 ], [ -0.15893594, -0.02028553, 0.84877488 ], [ 1.11375672, 1.44329865, -0.08099875 ], [ -0.06772839, 0.11920305, -0.30121138 ], [ -0.92171776, -2.44623112, -0.46510689 ], [ -0.46866116, -0.2095702, 0.03829185 ], [ 0.19796448, 0.26838769, 0.05959561 ], [ -0.20544872, -0.43894773, 0.00434947 ] ]
null
[]
null
null
null
-17,660.495275
null
1.416042
4.127503
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:27:51
3012055838696729311228117964831804935675235564231301044995429508018494990308806989105799746235763565986364765857562158067108321319489144780844852714642890
PO_3012055838696729311228117
{"dihedrals": [164.74, 76.21, 33.08], "hash": "3284051991699647254282448348524754590539040140727204673058683202510893385914274342009399512308534421058778278448852257641004808650204803244113759524351419", "id": "MD_3284051991699647254282448"}
MD_3284051991699647254282448
null
[ "test_300K_1185" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
4209041818108110525715947242041218149451170609442674267995564903514763278904097139735771486722487691804024563873427480653335083345542806883086931815618363
CO_4209041818108110525715947
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.57379767, 0.64010945, -1.81257089 ], [ 0.41261921, 1.32007181, -1.45562565 ], [ 2.81410717, 1.2527922, -1.56647026 ], [ 1.53033754, -0.33276519, -2.33533828 ], [ 0.52846796, 2.63554556, -1.04910653 ], [ -0.82142183, 0.64492664, -1.35199377 ], [ -0.61241234, 3.32653401, -0.73292129 ], [ 1.66222842, 3.26401424, -0.87495189 ], [ -1.52816914, 3.00713906, -0.94668494 ], [ -0.61131991, 4.34346267, -0.83786338 ], [ 2.80744658, 2.60247817, -1.06832029 ], [ 3.76311809, 3.10056535, -0.849393 ], [ 3.75130515, 0.76846604, -1.75641962 ], [ -0.86154158, -0.12120299, -0.1847512 ], [ -2.23722843, -0.67564086, -0.03450752 ], [ -0.64254496, 0.54942195, 0.68626393 ], [ -0.10043935, -0.92859131, -0.10409734 ], [ -2.67896584, -1.67676687, -0.8539563 ], [ -3.14546604, -0.18564862, 0.91946077 ], [ -3.90970321, -2.30826909, -0.72498271 ], [ -2.01679878, -2.07532879, -1.60041484 ], [ -4.81901896, -1.8189239, 0.16134374 ], [ -4.2373338, -3.25062616, -1.21372939 ], [ -4.38402561, -0.75504558, 1.04463458 ], [ -5.77512799, -2.32308504, 0.34552126 ], [ -5.05881671, -0.39202105, 1.83814813 ], [ -2.86135475, 0.63551959, 1.55429419 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10403525662649757822467049671238678140298471092898155463285603280077738102503827172090070450838150401930754622066247565716167405660450000128094426977595365
1
ORCA
DFT-ωB97X
null
[ [ 0.47852903, -0.0014236, -0.20853742 ], [ 0.0799389, -2.11054364, -0.12544415 ], [ -0.65363204, 2.00028974, 0.42781738 ], [ -0.12512027, 0.33070655, 0.68314181 ], [ -1.740238, 0.31278255, 0.30369275 ], [ 1.26473224, 0.9555286, -1.41161928 ], [ -0.56071789, 1.92419897, 0.42374775 ], [ 2.00752442, 0.70910821, 0.11603497 ], [ -0.36557161, -1.11427883, -0.41950065 ], [ 0.72065223, -0.53285939, 0.28166466 ], [ -0.41396791, -2.0216076, -0.7861554 ], [ -0.49395386, 0.02890184, -0.05702672 ], [ 0.36742203, -0.3217353, -0.20525287 ], [ 0.15118072, 0.33680844, 1.9456558 ], [ -0.76615114, 0.41254791, 0.35274802 ], [ -0.13988371, -0.35488484, -0.36271208 ], [ -0.17995377, 0.27868604, -0.63909282 ], [ 0.50595552, -1.34342529, -0.85473074 ], [ 0.53527281, -0.16044513, -0.30277201 ], [ -0.93306871, -0.93101318, -0.40442322 ], [ 0.5343464, -0.12718261, -0.33352107 ], [ 0.18618808, 1.44597891, 2.71476729 ], [ 0.81154604, 0.81603564, -0.36909484 ], [ -1.88338295, -0.92740852, -0.51981845 ], [ 0.22710656, 0.29510742, -0.15404167 ], [ 0.20879299, -0.16138265, -0.46839092 ], [ 0.17645392, 0.26150979, 0.37286388 ] ]
null
[]
null
null
null
-17,660.514175
null
1.31289
3.081474
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:40:34
9866230869527296108216017694683313893803225604363095039211807209307164779246267877303510607323474029095152218333375813932844374023364039260227924028009558
PO_9866230869527296108216017
{"dihedrals": [262.77, 173.04, 253.62], "hash": "2092960049627885488831597751257272920345212198824428837893446171963214609414555013008203740048680678079991238149105552597776205879106042430568487688934833", "id": "MD_2092960049627885488831597"}
MD_2092960049627885488831597
null
[ "test_300K_35" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
7728097798079574351253568847436750202297560872242860762210367704251190594214973274024839818378805904610771829113272178987770528571968802558810197542166377
CO_7728097798079574351253568
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.42309044, 1.30642082, -2.37482256 ], [ -2.09161936, 1.17514736, -1.92994218 ], [ -3.85182259, 2.60423599, -2.54728144 ], [ -4.05194352, 0.47982754, -2.69168285 ], [ -1.34712844, 2.37369321, -1.61718926 ], [ -1.43756499, 0.04802375, -1.67461394 ], [ -0.07236089, 2.21315749, -1.16191426 ], [ -1.75001575, 3.61014302, -1.83018232 ], [ 0.38956292, 1.4386962, -1.68342049 ], [ 0.41527286, 3.14605972, -1.22578268 ], [ -3.03380763, 3.73200595, -2.20297727 ], [ -3.30459469, 4.76684954, -2.33886729 ], [ -4.85020333, 2.79805911, -2.87381352 ], [ -2.07204641, -1.07942943, -0.99891407 ], [ -2.56406709, -0.81346451, 0.37028076 ], [ -1.34921342, -1.86659513, -0.88660968 ], [ -2.95029364, -1.37238802, -1.60932286 ], [ -3.80746144, -1.29892955, 0.824036 ], [ -1.79295826, -0.13016289, 1.2851119 ], [ -4.30312638, -1.01911973, 2.04242425 ], [ -4.46994651, -1.78637911, 0.23242715 ], [ -3.47891391, -0.29334509, 2.95405277 ], [ -5.22304775, -1.36695105, 2.32060544 ], [ -2.18290007, 0.02156163, 2.58903563 ], [ -3.76132304, 0.0146217, 3.94442484 ], [ -1.44869536, 0.29314522, 3.35645448 ], [ -0.80907096, 0.24821621, 0.95753524 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6342875899668687749314953559656942109477812270790490034331658544251173495431010195889245512928920325686142048844841285751062720153517895482898141922883783
1
ORCA
DFT-ωB97X
null
[ [ 1.98504371, -0.04464637, 0.0442406 ], [ -1.69784463, 1.91171217, 0.62610637 ], [ 0.39097757, 2.67346559, 0.76679598 ], [ 0.0952262, -0.16431286, 0.25748644 ], [ -0.71681381, -1.27918191, -0.96334034 ], [ 1.14097053, -2.50450995, 0.7257711 ], [ 2.22869277, 0.26846486, -0.35972078 ], [ -1.22708379, -0.08971514, 0.30725655 ], [ -0.09273075, 0.97100515, 0.89237392 ], [ -0.46224428, -1.63767071, 0.04615734 ], [ -0.05158235, -1.65382434, -0.8937897 ], [ -0.75548205, 0.13787195, -0.13988944 ], [ -0.65290782, 0.12851794, -0.2958885 ], [ -1.27386254, 1.17604764, -1.22481134 ], [ -1.08887909, 0.53430782, 1.04820781 ], [ 0.6633965, -0.36217313, -0.81033909 ], [ 0.58853518, -0.39155551, 0.02923182 ], [ 2.07802268, 1.31198107, -0.37271097 ], [ 1.8332072, -0.09512536, -1.12467861 ], [ 2.96601281, 2.27590923, 2.28778921 ], [ -1.66796337, -1.82063323, -2.51421872 ], [ -0.22902584, -0.78440201, -0.47542829 ], [ -2.5767233, -0.74898736, 0.77602704 ], [ -0.17636955, 0.13155625, 1.04847981 ], [ -0.57645398, -0.34330751, 0.46105593 ], [ -0.35287747, 0.587152, -0.30543891 ], [ -0.37124053, -0.18794628, 0.16327475 ] ]
null
[]
null
null
null
-17,660.161905
null
1.748556
4.383033
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:30:14
2544559479969969560957523295526576502478094357597935337840009015198368558530698924669608370737011288673542002083980075052954650788126460074526410057699385
PO_2544559479969969560957523
{"dihedrals": [135.06, 298.89, 314.88], "hash": "4048864688610020122013105605302109833489036221737574128317579010742839447716723040956252043693416906722325164604512597433581223783464874985205361602280893", "id": "MD_4048864688610020122013105"}
MD_4048864688610020122013105
null
[ "test_300K_984" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5896314357684765484320438460197531081127751033522208970694460317618061275163043442447846996129446255491875368548536312549247513398927888952726263986536822
CO_5896314357684765484320438
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.25834719, 1.65633499, 0.19146266 ], [ -1.02434232, 1.39564393, 0.78524742 ], [ 0.87065512, 2.87272691, 0.38714097 ], [ 0.64831298, 0.89485494, -0.39015132 ], [ -1.53719921, 2.39305177, 1.63014926 ], [ -1.87590601, 0.36832606, 0.44037426 ], [ -2.75972337, 2.35052239, 2.27925033 ], [ -0.84860217, 3.52368148, 1.92332576 ], [ -3.33081009, 1.52607603, 2.30162599 ], [ -3.02704804, 3.14907824, 2.88631706 ], [ 0.36093448, 3.66812145, 1.35128554 ], [ 0.89640784, 4.53308377, 1.70472247 ], [ 1.73922582, 3.22836862, -0.21123328 ], [ -1.28421085, -0.90628289, 0.15987064 ], [ -2.27541312, -2.02877461, 0.24716274 ], [ -0.50028024, -1.11972569, 0.88104478 ], [ -0.84141383, -0.93273573, -0.83094346 ], [ -3.27142271, -2.08916562, 1.221184 ], [ -1.97391684, -3.14165799, -0.563626 ], [ -4.10820435, -3.22590377, 1.3201394 ], [ -3.33731439, -1.24573673, 1.88485307 ], [ -3.9070247, -4.25007473, 0.40823021 ], [ -4.84346056, -3.27120155, 2.10781676 ], [ -2.85548522, -4.26505981, -0.49108537 ], [ -4.62059725, -5.11275471, 0.44461546 ], [ -2.71553741, -5.21493556, -1.09776938 ], [ -1.05076639, -3.11224306, -1.15179132 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2714348663010076364409063018580206537446095408928966412247497207962701606626659380501056747310759154304480939448376824047708803436515164834126216867011915
1
ORCA
DFT-ωB97X
null
[ [ -3.38613222, -0.03649768, 1.30254113 ], [ 1.26180938, 0.67482083, -0.92310646 ], [ 1.8856664, -0.43876907, -1.11551429 ], [ 0.94248006, -1.32488775, -1.60758428 ], [ -0.50277511, 1.53505492, 1.28602235 ], [ 0.45587303, -0.58510965, 0.43524859 ], [ -0.1394361, 0.41939064, 0.03420868 ], [ 0.81814442, -1.27916797, -0.25494509 ], [ 0.0054873, -0.1097665, -0.1856464 ], [ 0.63766867, -1.0660276, -0.84080476 ], [ -1.82022247, 1.6773588, 1.21005465 ], [ 0.20500741, 0.54164979, -0.15312377 ], [ -0.36335315, -0.72104743, 0.72992646 ], [ -0.33359369, 0.54806823, 0.40341835 ], [ 0.47523122, -0.79850482, -0.29238422 ], [ 0.46309437, 0.20374666, 0.31635219 ], [ 0.20199, 0.30696785, -0.39766724 ], [ -0.29229334, -0.79513147, -0.42344669 ], [ -1.51447648, -0.80348136, 0.67378624 ], [ 1.26552215, 1.51971917, -0.36722196 ], [ -0.32917445, 0.27052083, 0.35895452 ], [ -1.37219985, -1.32594755, 0.4313323 ], [ -0.34206858, -0.11701172, 0.03305424 ], [ 1.40696887, -0.18317956, -0.94505725 ], [ 0.80548307, 0.64742837, -0.09128691 ], [ 0.02871989, 1.4643059, 0.5925912 ], [ -0.4634208, -0.22450185, -0.20970156 ] ]
null
[]
null
null
null
-17,660.419496
null
1.346053
3.6282
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:38:19
6574614600728589921018191299270148802078980910024296122855927901140303010590625360929032233512374050113511732682985494536981587183571812521564997752867365
PO_6574614600728589921018191
{"dihedrals": [209.03, 160.95, 152.34], "hash": "11837973405411806470947383961705836918970685282806115175621469206088037631798128126415104345985428248819256823405885023616490182389345657451669556430586177", "id": "MD_1183797340541180647094738"}
MD_1183797340541180647094738
null
[ "test_300K_484" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10254690314736485776943442477155709147403248999677724342328786920252075499361980816011218935545971856020994660893163118663017963122420152641813134009134100
CO_1025469031473648577694344
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.16867628, 0.54525337, 1.89893065 ], [ -1.00680681, 1.08086842, 1.4754038 ], [ 1.02672928, 1.3967208, 2.64450023 ], [ 0.6369898, -0.32134768, 1.37781172 ], [ -1.55229292, 2.19666198, 2.12902043 ], [ -1.83966181, 0.49368323, 0.62385122 ], [ -2.85834168, 2.52154739, 1.88502457 ], [ -0.87327121, 2.91453717, 2.98943556 ], [ -3.56403167, 2.0619819, 1.29606523 ], [ -3.20281435, 3.27373673, 2.41514558 ], [ 0.42594368, 2.53666094, 3.26214142 ], [ 0.98308166, 3.26036967, 3.96394481 ], [ 1.98693668, 1.05283653, 2.94596934 ], [ -1.32606433, -0.2744904, -0.49573837 ], [ -2.23809217, -1.47019626, -0.60911741 ], [ -0.28755185, -0.48689016, -0.32159973 ], [ -1.39900887, 0.29551237, -1.43865555 ], [ -3.33703356, -1.2912036, -1.47349054 ], [ -1.92436054, -2.66674222, -0.06147788 ], [ -4.12877318, -2.38881109, -1.71190731 ], [ -3.49975946, -0.29013565, -1.8917688 ], [ -3.91016639, -3.61011733, -1.00510324 ], [ -5.00593541, -2.27293566, -2.34182987 ], [ -2.78385041, -3.76400371, -0.2286497 ], [ -4.77936814, -4.26543315, -0.95390514 ], [ -2.60805129, -4.66765308, 0.38721716 ], [ -1.0265618, -2.74140109, 0.64459514 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12680496488778891228373795186966026042148204143905753354021679391894199795121487581549661198784340043277063730369175247784302750435522606411920702758718626
1
ORCA
DFT-ωB97X
null
[ [ 2.52301709, 0.79186189, -1.10331774 ], [ -0.08082173, -0.65053986, 0.55605056 ], [ -2.21008551, 1.0996647, 1.86512664 ], [ -0.61300755, 0.43748791, 0.71517709 ], [ -0.54198671, -0.17578213, -0.25304878 ], [ -1.03937035, -0.77448129, -1.97819569 ], [ -0.77349702, -0.25688479, -0.80732705 ], [ 1.8045113, 0.01523449, 0.96785406 ], [ 1.40268544, -0.1014214, 0.4389961 ], [ -0.35966803, 1.06037244, 0.7375183 ], [ 0.163334, 0.16940003, -0.6545155 ], [ -0.77915898, -1.3922974, -1.200717 ], [ 0.86676764, -0.07953929, 0.14124398 ], [ -1.08846885, 0.45930975, 0.78384723 ], [ 0.7354683, 1.82946561, -1.65928431 ], [ 0.52220883, -0.49155382, -0.02273831 ], [ 0.03588624, 0.27651261, 0.45013774 ], [ 0.62706225, -0.45498607, 0.37954025 ], [ 1.28224648, -1.41194485, 1.77523114 ], [ -0.59429499, -0.36343161, 0.57522932 ], [ -0.14839288, -0.47739244, -0.10104098 ], [ -0.87949043, 1.16972833, -0.52944569 ], [ -0.10539075, -0.18675416, -0.01384343 ], [ 0.13796513, -0.34278698, 1.02077234 ], [ 0.52673726, -0.5869403, -0.33251931 ], [ -0.17625156, 0.42700306, -0.58234934 ], [ -1.23800461, 0.01069557, -1.16838163 ] ]
null
[]
null
null
null
-17,660.114669
null
1.359665
3.093936
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:03:56
7055294794900159863977452325963112769023531727620036457357164202665749666568132986054267764610555516688625582864867883024134013373333220830792081816398119
PO_7055294794900159863977452
{"dihedrals": [154.58, 140.8, 263.11], "hash": "8601354137761729741972086327655141605895656297778135497272147614853096642095320330149479327427966736194557407993572528233570869903321019372894030608095215", "id": "MD_8601354137761729741972086"}
MD_8601354137761729741972086
null
[ "test_300K_435" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3480254879728949887513179808577948591244127380498937821130407480224618888328127415507573875235678877097757832547600733466125347286473695454920173909947786
CO_3480254879728949887513179
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.86068327, 1.46562231, -1.98704228 ], [ -1.13644008, 1.04468715, -0.9131148 ], [ -1.34023463, 2.59122349, -2.64976737 ], [ -2.83558289, 1.07031466, -2.24686351 ], [ 0.19487751, 1.57033768, -0.69774156 ], [ -1.54277225, 0.09305341, 0.03064644 ], [ 0.99811353, 1.04666705, 0.30168233 ], [ 0.76070229, 2.47083458, -1.44829362 ], [ 0.81209821, 0.02220362, 0.50633731 ], [ 2.05224653, 1.29609973, 0.15816391 ], [ -0.11237433, 3.14202479, -2.2633237 ], [ 0.27711463, 4.0467143, -2.7047561 ], [ -1.91321344, 2.90123543, -3.49180185 ], [ -2.5015534, -0.85717023, -0.39568678 ], [ -3.96195803, -0.40839397, -0.25612265 ], [ -2.45083579, -1.73760046, 0.23471431 ], [ -2.21514796, -1.10362384, -1.45525075 ], [ -5.03114247, -0.83673858, -1.115025 ], [ -4.27038084, 0.14465563, 0.93976173 ], [ -6.34086886, -0.54220594, -0.82004842 ], [ -4.82107062, -1.37791125, -2.0479763 ], [ -6.6309237, 0.19272476, 0.35041476 ], [ -7.14534201, -0.75049314, -1.57147363 ], [ -5.56974793, 0.58737908, 1.1900578 ], [ -7.65354404, 0.54897339, 0.50707027 ], [ -5.81388004, 1.16873672, 2.05998038 ], [ -3.49464666, 0.47571234, 1.64091753 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1469212025841534098457388807438954932595150336277473681306990580060762601237713206961270695926916087391990127100247363228866502166503983618552770780574155
1
ORCA
DFT-ωB97X
null
[ [ 0.4091967, 0.58460581, 0.33172397 ], [ 0.38527531, -0.87552438, 1.62080358 ], [ 0.82870192, 0.07981908, 0.34051273 ], [ -0.00635234, -0.12167333, 0.01891779 ], [ 0.06483165, -1.69805658, 0.46041832 ], [ 0.43892128, 0.38161458, -0.23880182 ], [ 1.857021, -1.60255641, 0.26692712 ], [ -1.4883974, 2.23189306, -0.43773853 ], [ 0.44962322, 1.8953958, -0.26074272 ], [ -2.89745391, -0.71458243, 0.28806937 ], [ -0.08901219, -1.50043103, -0.86255343 ], [ 0.07197267, 0.13974147, -0.35913504 ], [ -0.22561798, 1.00470178, -0.54231544 ], [ -0.39462814, 0.37345588, -1.97561858 ], [ -0.01836065, -2.05051273, -1.35610925 ], [ 0.70904376, -0.24243604, 0.1818432 ], [ -0.60191408, -0.27846774, 0.72981503 ], [ 1.65913513, 0.12585499, -0.17909373 ], [ -0.54375478, 2.36292792, 1.34847486 ], [ -1.03590562, 0.66538054, -0.01701969 ], [ 0.17988756, 0.21602363, 0.29392179 ], [ 0.66598392, 0.42607492, -0.38646962 ], [ 0.72374734, -0.06818326, 0.87560391 ], [ -1.48798912, -1.069791, -0.53047215 ], [ 0.2616814, -0.14972582, 0.21220831 ], [ 0.09205102, 0.22420994, 0.46729946 ], [ -0.00768765, -0.33975865, -0.29046942 ] ]
null
[]
null
null
null
-17,660.322064
null
1.375466
2.998141
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:32:33
5689689407618756548671677712091661107164919851647763332559415443622866850113102048559981516113775950329387685828525537662731146158926772483322052127462815
PO_5689689407618756548671677
{"dihedrals": [206.85, 273.58, 312.94], "hash": "6185497683678558457828263106541016383656762500387859730408381131370571207706543041710802849065116493928668384604349188505463004915482693330976637666588739", "id": "MD_6185497683678558457828263"}
MD_6185497683678558457828263
null
[ "test_300K_1466" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
13191099547425053611252893266950821910372823850615341889246024711197064341535278103197265204956360468195627768221562284723562501586547630455258212025715188
CO_1319109954742505361125289
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.63034983, 2.24939479, 1.31385418 ], [ -1.56401206, 1.60200188, 0.61062492 ], [ -0.5946364, 3.64112291, 1.36732147 ], [ 0.04646259, 1.72632939, 1.87186891 ], [ -2.51346215, 2.29796884, -0.19673513 ], [ -1.58458139, 0.20811658, 0.46587162 ], [ -3.46471185, 1.67644519, -1.0934603 ], [ -2.51913876, 3.62960089, -0.11002401 ], [ -3.24199768, 0.7727763, -1.3471391 ], [ -3.69749305, 2.31807089, -1.80866415 ], [ -1.69195018, 4.28428987, 0.71370962 ], [ -1.83295072, 5.38178047, 0.86760879 ], [ 0.06139017, 4.2041337, 2.00796333 ], [ -0.90551662, -0.67342975, 1.33060348 ], [ -1.4252926, -2.07779238, 1.32757388 ], [ -1.06150095, -0.41179923, 2.34665209 ], [ 0.21243799, -0.64265536, 1.23907555 ], [ -1.11219125, -2.96814398, 2.37355715 ], [ -2.14669724, -2.49337999, 0.24729388 ], [ -1.48959278, -4.29353196, 2.32078893 ], [ -0.56890799, -2.5856846, 3.26901843 ], [ -2.0725638, -4.7854339, 1.14972117 ], [ -1.22663668, -4.95050311, 3.11173758 ], [ -2.39335621, -3.88529728, 0.12971799 ], [ -2.25663985, -5.78419002, 0.97191959 ], [ -2.88688509, -4.24057386, -0.75204209 ], [ -2.4503461, -1.78434815, -0.51291475 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7841096200769215793531125464741468021593931937599037789375072819823765837170864154662210187525784196785138387424937141100661511543953455208836131158332077
1
ORCA
DFT-ωB97X
null
[ [ 0.12079165, 2.37509351, 0.1399287 ], [ -1.67455212, -2.88342555, -2.07406688 ], [ -2.82388916, 0.86384804, -0.71659741 ], [ 1.97686515, -1.62392439, 1.37680205 ], [ -0.16639359, 0.10792033, -0.39771484 ], [ -0.44761014, 0.13133672, -0.40952918 ], [ 1.52373887, 2.68532567, 3.46867825 ], [ -0.82904955, -0.01385627, 0.01817963 ], [ 0.62049211, -2.19911044, -0.83046426 ], [ -0.38052938, 0.47426013, -0.92620603 ], [ 1.87948561, -0.19667351, 0.56778663 ], [ -0.02440906, -0.89065998, -0.51444683 ], [ 0.35050742, 0.03391011, 0.11325823 ], [ 0.93029166, 0.55800962, 0.93470328 ], [ 0.48178892, 0.25445204, -0.23572335 ], [ -0.20345067, 1.18227184, 1.40148388 ], [ -0.65696803, -0.04166242, -0.59556405 ], [ 0.3256119, 1.02106078, 0.62734863 ], [ -0.29696531, -2.07836484, -0.51839663 ], [ 0.16850985, 0.166698, -1.05429734 ], [ -0.38680904, -0.26600655, -0.68821174 ], [ 0.21153259, 2.82832161, -0.3681968 ], [ 0.14433451, -0.60085757, 0.78745662 ], [ -0.20059908, 0.8107202, 0.58560802 ], [ -0.44970422, -2.32959514, -0.02096874 ], [ -0.25810059, -0.29754622, -0.52154571 ], [ 0.06507969, -0.07154573, -0.14930412 ] ]
null
[]
null
null
null
-17,660.24986
null
1.624591
4.643757
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:06:13
12681851589978530913023876868791962455004499820122123801154638756993474481844054855535865809246850799094817987498166035250909813130871459518457847477631061
PO_1268185158997853091302387
{"dihedrals": [191.62, 159.0, 21.18], "hash": "3569255392987285050352579708779339823746159267678718754533804457550058293205616768024751277750619127922840722049586552978073358030100797185410751364915926", "id": "MD_3569255392987285050352579"}
MD_3569255392987285050352579
null
[ "test_300K_594" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
1718690814759709868646111987099951199089118331449108580939318579734937878878092591894847960186248826342301792893214467503350066481969452650769298744768087
CO_1718690814759709868646111
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.29823079, 1.1433452, -2.29573411 ], [ -1.32582215, 1.26585469, -1.31598646 ], [ -2.54388964, 2.18168559, -3.17380572 ], [ -2.85451067, 0.2626997, -2.31422461 ], [ -0.45537541, 2.43315583, -1.40048113 ], [ -1.0232852, 0.39245393, -0.27859999 ], [ 0.58569881, 2.47967042, -0.50240363 ], [ -0.69624329, 3.39663897, -2.24350068 ], [ 0.83149592, 1.78718162, 0.1420134 ], [ 1.22542667, 3.22378323, -0.61544611 ], [ -1.77150008, 3.28538438, -3.08567479 ], [ -1.96568253, 4.15395074, -3.77596792 ], [ -3.40425707, 2.25655461, -3.79425124 ], [ -1.71668947, -0.81845665, -0.32265976 ], [ -3.1960482, -0.76051113, 0.28825592 ], [ -1.08573042, -1.56012037, 0.17399167 ], [ -1.80998985, -1.21083534, -1.39927368 ], [ -4.18409522, -1.73311249, -0.0024708 ], [ -3.56641197, 0.23099116, 1.16941852 ], [ -5.47946909, -1.73214395, 0.50678541 ], [ -3.95474384, -2.6017524, -0.60152209 ], [ -5.79127766, -0.71986584, 1.38054041 ], [ -6.13221809, -2.5335201, 0.22505293 ], [ -4.85745827, 0.29203541, 1.73707933 ], [ -6.75165432, -0.68702238, 1.8683077 ], [ -5.10266377, 0.98018235, 2.48109231 ], [ -2.85225157, 1.01382581, 1.27363226 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11549790246057378047166580079307607530679396364650220834708602492634608866146691869885861402678737461821587218666236939700066527729643057767678963093971582
1
ORCA
DFT-ωB97X
null
[ [ 1.2347171, -0.17042072, 1.80208716 ], [ 0.72158463, 1.09585196, -0.54214317 ], [ -0.21495229, 0.6301689, -0.01772966 ], [ -1.30834214, -1.34213053, -0.10694592 ], [ -0.94702931, -2.18996505, 1.39883244 ], [ -0.39013599, 0.4697825, -1.01764704 ], [ -0.66305694, 1.36795626, -1.33626779 ], [ -0.33534699, 0.83986175, -0.97091523 ], [ -0.11627134, -1.34889334, 0.68485074 ], [ 0.60419167, 0.82847966, -0.10965086 ], [ 1.51810347, 1.71672158, -0.19636365 ], [ 0.35027838, -0.78564539, 0.91038816 ], [ -0.62066362, -0.56306724, -0.68528814 ], [ -2.03387684, -1.37530248, -0.94559667 ], [ 0.331707, -1.19207728, -0.7174323 ], [ -0.15957959, 0.09085617, 0.41886216 ], [ 0.18677108, 0.58707599, 1.30820932 ], [ 0.88065117, -0.40942422, -0.3448563 ], [ -0.89349872, 0.59912561, -0.02374359 ], [ 1.55086876, 0.59714592, -0.11086899 ], [ 0.44950996, -0.09783662, -0.51303657 ], [ 0.1363327, 1.55794534, 1.26434018 ], [ -0.5516537, -0.24230362, 0.01976946 ], [ 0.62147737, -2.79337597, -1.96825916 ], [ -0.45195962, -0.01681041, 0.06211152 ], [ -0.41466958, 1.39146457, 1.01577531 ], [ 0.51484338, 0.75481667, 0.7215186 ] ]
null
[]
null
null
null
-17,660.52747
null
1.501742
3.473216
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:32:16
3517536742678881913247742881748262480388564505088348728851201856537507315234415150998218915139414202454920853382861926174188851495269819992428084186444698
PO_3517536742678881913247742
{"dihedrals": [189.46, 277.69, 339.06], "hash": "7061134132057830648874563115900563518820488669134692200467200259983614448141376598019022282672002673495444239278042055665197012010778540639566157769846962", "id": "MD_7061134132057830648874563"}
MD_7061134132057830648874563
null
[ "test_300K_1492" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10887343547553223167432610870929353617408114517435785677860187856440107987435483241226218915385091110640724758197812382483236370998528386887825230918974337
CO_1088734354755322316743261
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.04633973, 1.81751096, -2.92193159 ], [ -1.59923728, 1.67778655, -1.63943163 ], [ -3.04614504, 2.73921642, -3.21570196 ], [ -1.70258271, 1.15348583, -3.72591334 ], [ -2.03677845, 2.60643377, -0.63198023 ], [ -0.71523537, 0.67962851, -1.34841066 ], [ -1.47705309, 2.60885654, 0.61968736 ], [ -3.1182736, 3.40305034, -0.84642823 ], [ -0.53157558, 2.18914868, 0.73959478 ], [ -1.66269772, 3.39092808, 1.23028805 ], [ -3.58908529, 3.42840342, -2.12447061 ], [ -4.38110819, 4.13416685, -2.28888808 ], [ -3.42670178, 2.90105529, -4.25783799 ], [ -1.43913402, -0.58888651, -1.25463685 ], [ -2.25344368, -0.80829284, -0.02121431 ], [ -0.68014952, -1.37213337, -1.28857181 ], [ -2.04739186, -0.69350696, -2.1353509 ], [ -3.56565313, -0.37722165, 0.02313366 ], [ -1.65105663, -1.39928874, 1.06428801 ], [ -4.35602536, -0.66524272, 1.14069538 ], [ -3.91626328, 0.27941989, -0.7799945 ], [ -3.74448115, -1.30620421, 2.22447116 ], [ -5.36424146, -0.4300048, 1.17364447 ], [ -2.40081294, -1.55107421, 2.22029281 ], [ -4.43869053, -1.55851236, 3.07159956 ], [ -2.0215278, -2.05479137, 3.13253495 ], [ -0.63467381, -1.81088713, 1.0923287 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7259340714244245092254730912789969124077016873284272447367734735614028918731847425904728335267566574344929744125615167752375621296562106789661001110445805
1
ORCA
DFT-ωB97X
null
[ [ -0.50761691, -0.23292222, -1.09520727 ], [ 0.21869973, 0.99761505, 0.64831307 ], [ -0.91203931, 0.7055951, -0.01972085 ], [ 0.21352637, 0.14189124, 0.44351892 ], [ -1.15241894, -0.23651585, -0.36453802 ], [ -0.26784277, -1.00368, 0.72197954 ], [ 1.44795175, -0.71637964, 0.19174237 ], [ 1.11899349, -0.67349015, -1.13277406 ], [ -1.34267482, 0.4350872, -0.36668894 ], [ -0.24085901, 0.02498469, -0.23033694 ], [ 0.95535444, 0.1171519, 0.1921059 ], [ -0.58036936, 0.23652736, -0.00354993 ], [ 0.33295763, -0.2128895, 1.14940143 ], [ 1.14196858, -0.00763935, 0.00733058 ], [ 0.8750591, 0.64238782, -0.76286852 ], [ 0.30341431, 0.11671999, -0.13112174 ], [ -0.42286034, 0.01666558, -0.62495653 ], [ -0.87006645, 0.56833894, 0.45653765 ], [ 0.23100264, -0.51372276, 1.24657262 ], [ 2.58979621, -0.57323576, -0.42991712 ], [ -0.24613546, -0.48833267, 0.0058625 ], [ -2.5557942, 0.71555949, 0.41988778 ], [ -2.01753231, 0.58082612, 0.00925406 ], [ 0.44223867, -1.65847192, 1.38147805 ], [ 1.13432788, 0.17709722, -0.5467998 ], [ 0.26422573, 0.37729486, -0.70641744 ], [ -0.15330664, 0.46353724, -0.45908729 ] ]
null
[]
null
null
null
-17,660.617727
null
1.246639
2.687094
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:53:01
10105080910574894148328607689758830709046804888959125082062831908427627427863044121274346876848808285234972231602990171086754320034662335891402041936633882
PO_1010508091057489414832860
{"dihedrals": [103.92, 284.88, 270.56], "hash": "9006340855566170195126607734660778568175679985139766976197804280306446125566094052816876460325872292295530408332117410579288722280320982713844860918766354", "id": "MD_9006340855566170195126607"}
MD_9006340855566170195126607
null
[ "test_300K_892" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11396304960290698653080258728326780994339741997394105004918556930192474176862923640982229561973151866712694211118069575319723795492056450273052571482681269
CO_1139630496029069865308025
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.72000667, 1.25420959, 1.11221873 ], [ -0.6079446, 1.06461337, 1.42588237 ], [ 1.34866277, 2.50405108, 1.35601249 ], [ 1.13532269, 0.37179816, 0.60028579 ], [ -1.33460727, 2.13165438, 1.97432048 ], [ -1.24912893, -0.18122165, 1.3333581 ], [ -2.74485255, 1.99703382, 2.18744246 ], [ -0.7269718, 3.28228461, 2.26943909 ], [ -3.07104654, 0.99034289, 2.39799345 ], [ -3.00314401, 2.53862993, 3.00949799 ], [ 0.54025051, 3.4513894, 1.98763719 ], [ 1.00212157, 4.3528466, 2.36887567 ], [ 2.42902765, 2.63116801, 1.14203678 ], [ -1.87681079, -0.33740999, 0.06010965 ], [ -2.59916174, -1.65704594, -0.13317893 ], [ -1.06809833, -0.13447607, -0.69964724 ], [ -2.63172297, 0.424761, 0.02532646 ], [ -3.99471999, -1.58881271, -0.23916085 ], [ -2.0358023, -2.87910462, -0.28243369 ], [ -4.74973662, -2.67298359, -0.51451151 ], [ -4.39153566, -0.57641864, -0.05822681 ], [ -4.16025306, -3.87054685, -0.84749374 ], [ -5.8439813, -2.63297244, -0.64955688 ], [ -2.79658186, -4.04269207, -0.53888368 ], [ -4.62252846, -4.80145055, -1.19417183 ], [ -2.26305747, -5.01291464, -0.62030944 ], [ -0.97407919, -3.07287314, -0.16902503 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2672868773934472815840806692354792504362368887737478975089553622289263924561479481425976709956085176456351683018230655039991544306375424110079040742135178
1
ORCA
DFT-ωB97X
null
[ [ 0.14923805, -0.14630954, -0.75168037 ], [ -0.88284951, -0.44353572, 0.63507978 ], [ -0.18953392, -1.34572488, -0.1062504 ], [ 0.60791216, 0.55931372, 0.38082582 ], [ -0.79522036, -0.28053347, 0.0277544 ], [ 0.81715243, 0.28932837, 0.11827414 ], [ 0.39347614, -1.61027287, 1.04852529 ], [ -1.97396974, -0.22294667, 0.39354336 ], [ 1.21746817, 1.99336106, -0.72976192 ], [ -0.05813482, 0.33320411, -0.29564083 ], [ 1.79673518, -0.34093722, -0.19030676 ], [ -0.04167743, 0.44094715, -0.13978654 ], [ -0.85836097, 0.16421352, 0.16478324 ], [ 1.08254061, -0.20363747, -0.37977196 ], [ -0.61961262, 1.42632943, -0.00024785 ], [ -0.96141282, -0.35821988, 0.22120503 ], [ -0.43525188, 0.79448108, -0.58186474 ], [ 0.98710695, 2.33565699, 0.98379438 ], [ 1.14413587, -2.71127017, 0.30583376 ], [ -2.58971516, -0.9049338, -1.53057914 ], [ -0.45696414, -0.63681178, -0.14272859 ], [ 2.14359657, -2.33224517, 1.08569857 ], [ 0.47892534, 0.41869674, 0.2060938 ], [ 0.08974849, 1.01108502, -0.89630694 ], [ -0.7436696, 0.64145211, 0.16552738 ], [ -0.57033043, 0.64719095, -0.09189307 ], [ 0.26866745, 0.4821184, 0.09988017 ] ]
null
[]
null
null
null
-17,660.329695
null
1.417786
3.348599
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:25:30
11550591683347567756429926936515738112941346531736550992402214501834770184146719812714771503256880230070625967251091555719183021214628273562988640848643821
PO_1155059168334756775642992
{"dihedrals": [92.68, 180.06, 289.07], "hash": "11346717302607919666215863797553433362743335113037888817898546026492684704956250756925273950745705276417185320191742159628223680690064902962446335838628351", "id": "MD_1134671730260791966621586"}
MD_1134671730260791966621586
null
[ "test_300K_451" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10920071116196606746879982959080602834901327638515389078652841235194145845519927361695192555364549662735701611903611398934296107409503459000946176464739152
CO_1092007111619660674687998
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.3180307, 2.66452157, -0.08056123 ], [ -1.3669877, 1.71260264, -0.24324721 ], [ -2.41318257, 3.66630474, -1.06957105 ], [ -3.07054524, 2.55949959, 0.72325267 ], [ -0.38267996, 1.86705576, -1.33608055 ], [ -1.28392551, 0.58108668, 0.55479672 ], [ 0.6620842, 0.98621546, -1.37360756 ], [ -0.42620927, 2.90929419, -2.15959262 ], [ 0.99732746, 0.73463279, -0.45719249 ], [ 1.29488701, 1.22936486, -2.14241369 ], [ -1.42771713, 3.76857421, -2.05125353 ], [ -1.50960492, 4.4243583, -2.87461052 ], [ -3.28213337, 4.33992312, -1.12719287 ], [ -1.72170221, -0.69520504, -0.04533856 ], [ -3.21192677, -0.87802259, -0.18541193 ], [ -1.33169751, -1.36402721, 0.71549439 ], [ -1.10882099, -0.69920798, -0.93223713 ], [ -3.91434679, -0.48303799, -1.36999462 ], [ -3.97162963, -1.36730272, 0.87516787 ], [ -5.26494181, -0.60052308, -1.46678556 ], [ -3.27088129, -0.1457995, -2.15220724 ], [ -5.97627819, -1.09088427, -0.34837409 ], [ -5.79865572, -0.30113488, -2.36920294 ], [ -5.31772062, -1.52628661, 0.73854594 ], [ -7.04133296, -1.02468573, -0.44037926 ], [ -5.80676905, -2.01696684, 1.51993836 ], [ -3.40344315, -1.58728951, 1.72490275 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1899870031873016292613638531029872721834065472791694173893229521467793481062648605947472585770027268164332956722120715361759880853128048155320060137051475
1
ORCA
DFT-ωB97X
null
[ [ -1.30067452, 0.3906241, -0.20286039 ], [ 1.72736178, -1.45033782, -1.42932986 ], [ -0.03278872, 0.88566149, -0.3196753 ], [ 0.45376847, 0.06128476, -0.50039554 ], [ -1.64790526, 1.19245875, 2.24923126 ], [ -0.4689089, 0.66866673, 0.25317715 ], [ -0.08897457, -0.1021432, -1.2693244 ], [ 1.14565754, -1.38547091, -0.04050943 ], [ 0.44818776, -0.19017876, -0.13792061 ], [ 0.16709673, -0.28069063, 0.90999027 ], [ -1.521285, -1.16658914, 1.05008721 ], [ -0.16307786, 1.22350448, -0.66479862 ], [ 0.48457239, -0.17331102, 0.33580581 ], [ 0.43763724, 1.45726415, 0.95883022 ], [ -0.90915908, 0.87919114, -0.90814966 ], [ 0.09034285, -0.58497101, -0.17000521 ], [ -0.21729661, -0.88576179, -0.8868799 ], [ 2.20573622, -0.69418049, 1.27424147 ], [ 1.91951978, 0.66428068, -1.99271728 ], [ -1.01111661, 0.05764883, 0.50279826 ], [ 0.06938639, 0.41403222, -0.90963115 ], [ -0.40874929, 1.09382138, -2.7831832 ], [ 0.06887801, 0.02244539, 0.13541427 ], [ 0.08065882, -0.27499706, 1.15263992 ], [ -0.69151769, -0.56790932, 0.29860883 ], [ -1.18963179, -0.49462184, 1.37890051 ], [ 0.35228195, -0.75972112, 1.71565534 ] ]
null
[]
null
null
null
-17,660.391058
null
1.491194
3.032588
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:40:46
11553709416417000610820028406165444663346755177365025305469453338895359732309627515778226337828940279018193824426212470109329668028682471345183320844096079
PO_1155370941641700061082002
{"dihedrals": [286.71, 285.26, 274.94], "hash": "3328668387665219266675780730074247405432878272340729967781698314520683889199444849068438590802924061018863996064111096521748748790222898674985772314369935", "id": "MD_3328668387665219266675780"}
MD_3328668387665219266675780
null
[ "test_300K_1397" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
2439811442424116823521622649792429568984694665494293527697096842688477871853874711267871259858896618348638245787190284644402481776887405358197026245229297
CO_2439811442424116823521622
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.03959377, 1.80822887, -2.75525253 ], [ -2.06158695, 1.71413278, -1.77006279 ], [ -3.75131783, 3.01847388, -2.73122439 ], [ -3.19454217, 1.09021163, -3.49443525 ], [ -1.89388525, 2.74740245, -0.70867441 ], [ -1.17043602, 0.68327224, -1.70865649 ], [ -0.95884376, 2.50972275, 0.26980216 ], [ -2.6488636, 3.85231991, -0.71068396 ], [ -0.54575233, 1.63449668, 0.2815003 ], [ -1.09719654, 3.01864358, 1.14489563 ], [ -3.5153219, 3.97824299, -1.72641988 ], [ -4.07341873, 4.91076544, -1.70325185 ], [ -4.53225321, 3.29241487, -3.45875073 ], [ -1.62951314, -0.68398977, -1.51902123 ], [ -2.14557063, -0.94040007, -0.14380972 ], [ -0.73813593, -1.28216725, -1.75001694 ], [ -2.47848427, -0.95631972, -2.22476875 ], [ -3.48282729, -0.64910502, 0.13130965 ], [ -1.37947581, -1.44516827, 0.89547377 ], [ -4.07414788, -0.91276001, 1.37536363 ], [ -4.11164116, -0.11518367, -0.6362954 ], [ -3.30774275, -1.58823563, 2.35656371 ], [ -5.13415921, -0.74278942, 1.51541901 ], [ -1.96402179, -1.81013861, 2.13453104 ], [ -3.74958472, -1.88057196, 3.29655255 ], [ -1.24598599, -2.27716043, 2.90085751 ], [ -0.24712073, -1.47812511, 0.73901056 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2299616814200770202178162341640634817562625270779637453800047201907915891175656324345370201309393150854180531077301579753924011078267859291247810237007532
1
ORCA
DFT-ωB97X
null
[ [ 0.9107379, 2.49981337, 2.25762716 ], [ -0.12385145, 0.72021432, 1.104142 ], [ -0.79453063, 1.38493294, 0.36500734 ], [ -0.12526852, -1.3398291, -1.17227164 ], [ -0.91281738, -1.42160968, -1.84930333 ], [ 0.35160725, -1.05981274, 0.09802988 ], [ -1.35045606, 2.7435474, 0.06356476 ], [ 0.80739381, -0.79645028, 0.07971213 ], [ 0.81435147, -1.95408681, 0.16169528 ], [ 0.19758255, -0.37315129, -0.53479661 ], [ -0.13624353, -0.82091409, -0.51574416 ], [ -0.15887331, -0.02720171, -0.19733967 ], [ 0.42405753, -0.45701171, 0.16198791 ], [ -0.44254827, 0.56689669, -0.87612093 ], [ -0.50844962, 0.14903223, 0.61831205 ], [ -0.26222881, 0.01101623, 0.00749969 ], [ 1.11443925, 0.47623079, 0.36386929 ], [ -1.56755443, 0.85186005, -0.12479837 ], [ 1.55359053, -0.08950128, 0.36059665 ], [ 1.04031432, -1.00646226, -0.30706774 ], [ 0.69698555, -0.76938229, 0.63775967 ], [ -0.49426619, 0.64291021, -0.41708677 ], [ -0.0589859, 0.2134139, 0.14439069 ], [ 2.30682394, -0.40035721, 0.02680658 ], [ -0.19696495, -0.05894777, 0.232088 ], [ -1.47472152, 0.74094297, -0.9960608 ], [ -1.61012352, -0.42609288, 0.30750096 ] ]
null
[]
null
null
null
-17,660.594333
null
1.398089
3.489325
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:18:17
1233721024339323719280523157739764171336314706773872243609634054342934079335487783438157786800464935408436441410224243137083725566901200247444421203949523
PO_1233721024339323719280523
{"dihedrals": [119.17, 288.72, 266.57], "hash": "9759119762032586282106072571317133210006820080015060024097273931768359315832808124123380831751787836385875132753977349504359964356816280258824224344842881", "id": "MD_9759119762032586282106072"}
MD_9759119762032586282106072
null
[ "test_300K_910" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
2876089833156474536504699503395779797787075633388908787008329540109758503707859283974030633842316785493077927847322912370298954117582382534146957161657361
CO_2876089833156474536504699
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.36814871, -0.1271109, -2.10819118 ], [ -1.47640397, 1.19863913, -1.63118147 ], [ -1.09161187, -0.27463322, -3.4849421 ], [ -1.44948935, -1.01087667, -1.52530156 ], [ -1.38148941, 2.21688779, -2.5576839 ], [ -1.75276908, 1.60518348, -0.34251692 ], [ -1.77242216, 3.49856767, -2.14950842 ], [ -0.99759265, 2.1023262, -3.85497415 ], [ -1.93520314, 3.53333331, -1.19118704 ], [ -1.30227389, 4.2704081, -2.65747845 ], [ -0.79522637, 0.8343367, -4.29104523 ], [ -0.65058991, 0.69024158, -5.38909028 ], [ -0.70202551, -1.18189936, -3.78188751 ], [ -1.61855638, 0.69729217, 0.81250087 ], [ -2.99551163, 0.30619624, 1.32226242 ], [ -1.05692787, 1.35713311, 1.58304071 ], [ -0.99175772, -0.17729425, 0.55871144 ], [ -3.20151466, 0.07893731, 2.70535419 ], [ -4.05321931, 0.13201475, 0.37903366 ], [ -4.53825402, -0.34731536, 3.06043857 ], [ -2.48608762, 0.2791269, 3.48374685 ], [ -5.51725738, -0.65235691, 2.10362274 ], [ -4.72832187, -0.49061359, 4.15594829 ], [ -5.26076244, -0.36459801, 0.7813412 ], [ -6.51291692, -0.9634559, 2.34389195 ], [ -6.065518, -0.51015653, 0.07781088 ], [ -3.77358401, 0.19297469, -0.67046656 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
235190121344452211532156556523885794446673210426172107315839744863887359762292349081074517835465794184744641280865987249982273997098369018332847775491695
1
ORCA
DFT-ωB97X
null
[ [ 0.25571677, 2.20439419, -1.10384479 ], [ -0.33677617, -2.72111804, 0.91642334 ], [ 0.96255511, 2.04797983, 1.02483483 ], [ -0.14288523, -0.57538117, 0.83117308 ], [ 0.09861887, 2.64238596, -1.831621 ], [ 0.22454667, -0.84950023, 0.51884845 ], [ 1.13176007, -0.5586648, -2.70802017 ], [ -0.21991642, -1.28169498, 0.77608613 ], [ -0.08501929, 0.75819435, 1.90583601 ], [ -0.62819266, -0.80928914, 0.85004433 ], [ -1.5466499, 0.4228354, 0.11110682 ], [ 0.44106881, 0.26087995, 0.99679293 ], [ 0.08407869, -2.38535603, -1.0259246 ], [ 0.48574836, 1.95037356, -0.05979036 ], [ -0.00851652, -0.19456612, 0.35471511 ], [ -0.85431005, -1.28774875, -1.08079923 ], [ -0.1642689, 0.321803, -0.0028341 ], [ -3.09337536, -0.26362041, -1.66154437 ], [ 2.2318584, -0.42249372, 0.51342654 ], [ 1.32267981, -0.31429695, 0.99467093 ], [ 0.41897372, 0.03598583, 0.06932877 ], [ 0.93210401, 1.0370909, 0.99041861 ], [ -0.0445169, 0.04922918, -1.07573779 ], [ -0.61426388, -0.03674944, -0.44023293 ], [ -0.39925795, -0.32719082, 0.58146479 ], [ -0.08035932, -0.12347708, -0.42434712 ], [ -0.37140072, 0.41999553, -0.02047418 ] ]
null
[]
null
null
null
-17,660.220187
null
1.639994
3.521249
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:04:49
3042920920104143361973525109089052754935255837073485897192200593768297327503573426872489176312446029062979074690399204022734406221193954597751865902909168
PO_3042920920104143361973525
{"dihedrals": [192.74, 252.54, 35.4], "hash": "3939018811007111154995131082274193965047533384375303371503360239590761152449447641319137606708789711121994364844633510356488507824986142963896667248525160", "id": "MD_3939018811007111154995131"}
MD_3939018811007111154995131
null
[ "test_300K_1664" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
12175379711463470648883714769710263198932131679816852949673250981355294499766331571890968514250760038261782499672043273186863143245888408721558488311104534
CO_1217537971146347064888371
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.7567546, 0.23622935, -0.23529117 ], [ 0.23590573, 0.41838779, -1.48229728 ], [ 2.15626331, 0.36615801, 0.02863841 ], [ 0.03621824, -0.05877109, 0.54873362 ], [ 1.12581621, 0.72547233, -2.5026094 ], [ -1.11682555, 0.23662999, -1.77046174 ], [ 0.69039788, 0.91428964, -3.78295268 ], [ 2.39319477, 0.91562273, -2.26778826 ], [ -0.27124027, 0.71949573, -4.18365941 ], [ 1.38271171, 1.175327, -4.52521815 ], [ 2.90778858, 0.82111177, -1.06917055 ], [ 3.91819365, 1.13956296, -0.88570631 ], [ 2.52255036, 0.3877309, 1.03999556 ], [ -1.97685746, 1.37805449, -1.29058567 ], [ -2.76966732, 0.85482211, -0.19466342 ], [ -2.52200525, 1.48465552, -2.23736185 ], [ -1.37495619, 2.28322785, -1.00613316 ], [ -3.37072144, -0.40560904, -0.16840105 ], [ -2.85978407, 1.62986448, 0.97895917 ], [ -4.09369976, -0.81436487, 0.91838931 ], [ -3.23425432, -1.00313807, -1.05024908 ], [ -4.2774315, 0.06057449, 1.99444612 ], [ -4.67324072, -1.74130995, 0.92594517 ], [ -3.60939154, 1.26477163, 2.0839508 ], [ -4.92838388, -0.2160869, 2.82874251 ], [ -3.5065695, 1.89109726, 2.96521951 ], [ -2.3605244, 2.63659588, 0.98414364 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12253249777641801622608793821335790474922681088049742271092065927563262988296874679417316459418593015837047667593371416889516043552550606105739649621050510
1
ORCA
DFT-ωB97X
null
[ [ 0.5711736, -0.72683129, 1.68655656 ], [ -1.10731154, -0.70205206, 0.06456696 ], [ -1.42981477, 1.13680176, -1.28150362 ], [ 0.50012798, 0.19683372, -0.20459091 ], [ -1.00370987, 0.1249496, -1.06898496 ], [ 0.92246683, 1.46272091, 0.57208665 ], [ -0.853965, 0.30270764, -3.09853093 ], [ 1.64089819, 0.8113605, -1.46406867 ], [ 1.83983297, 0.15134945, 1.59300168 ], [ -0.80819041, -0.46494021, 1.52826506 ], [ -0.90758271, -0.87149632, 2.36086684 ], [ 0.66474282, -0.02631213, -0.38178188 ], [ 0.2605066, -0.3024191, 0.25185647 ], [ 1.62311614, -1.42187513, -2.34819674 ], [ -0.86317442, 0.56232282, 2.88460465 ], [ -0.43775549, 0.91629654, 0.45414235 ], [ -0.4697472, -0.82175299, -0.46861798 ], [ 0.67348688, 0.5558077, -1.04574466 ], [ 0.67714322, 1.44785327, -0.94302359 ], [ -1.37227752, 0.19710897, 0.72347763 ], [ -0.08108305, -0.58910185, -0.25829165 ], [ -0.39209322, -0.54255588, 1.20314867 ], [ 0.38449434, 0.03445385, -0.13898504 ], [ 0.79024494, -0.05981705, -0.62366473 ], [ 0.15187636, -0.24327133, -0.171029 ], [ -0.67602594, -0.11099752, 0.13759773 ], [ -0.2973797, -1.01714387, 0.03684311 ] ]
null
[]
null
null
null
-17,660.313567
null
1.547791
3.228278
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:56:20
1292518760385327614517104630240302493061241353890063249973601137683347333986680890616841318369713585540180554212932357835322903669934103951174839884591366
PO_1292518760385327614517104
{"dihedrals": [252.64, 249.32, 133.78], "hash": "13361804339057344891843761841823318780368214492266005155577418146226495559318350595901150292976355635231495308898107084409823818883803445199631746665667868", "id": "MD_1336180433905734489184376"}
MD_1336180433905734489184376
null
[ "test_300K_278" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
1843175814592918942968168405723744956642772600052665525588389143454904925940033132722744018527641279183855038696409617766013667850820467834026161903939166
CO_1843175814592918942968168
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.27465708, -1.22041339, 1.19076989 ], [ -0.42361339, 0.15397629, 1.27187598 ], [ 0.63811695, -1.81455034, 2.0749145 ], [ -0.91478371, -1.79465837, 0.54100542 ], [ 0.23560841, 0.86674673, 2.27552747 ], [ -1.30486016, 0.92203084, 0.56795829 ], [ 0.11603477, 2.24279552, 2.31151365 ], [ 1.14066586, 0.28853679, 3.07571871 ], [ -0.3961236, 2.63882364, 1.52126218 ], [ 0.9125773, 2.7125705, 2.65898178 ], [ 1.30934364, -1.02419479, 2.95158199 ], [ 2.10480799, -1.42344427, 3.56715509 ], [ 0.86018946, -2.84420257, 2.14726806 ], [ -1.6501826, 0.56302379, -0.89965095 ], [ -3.06065034, 0.03310167, -0.95324084 ], [ -0.8847434, -0.06987083, -1.31182163 ], [ -1.50602066, 1.50397431, -1.40092956 ], [ -3.28259179, -1.31445191, -0.85306053 ], [ -4.14796612, 0.90267197, -1.02838453 ], [ -4.59296979, -1.86759132, -0.97485751 ], [ -2.45829243, -2.01037704, -0.88365381 ], [ -5.67029712, -1.00111764, -0.89429663 ], [ -4.83837968, -2.97018858, -1.0570266 ], [ -5.42295028, 0.34225385, -0.95197617 ], [ -6.72644296, -1.3182899, -0.83544581 ], [ -6.24508673, 0.96149158, -0.92677763 ], [ -4.09483527, 2.00424058, -1.02869986 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9039963274163738792650239277161061254967748397513921928264402251133044496873417620299740672324712819482764435441464187627353866802327059100182304126595236
1
ORCA
DFT-ωB97X
null
[ [ 0.05432268, 0.30023717, 0.59597023 ], [ -1.19734645, -0.61042508, -0.23781328 ], [ -0.52367987, 0.21316415, -0.53586605 ], [ 0.06981204, -0.20282749, -0.31599997 ], [ 1.87913555, 0.47289535, 0.18021886 ], [ -0.58798991, -0.40741317, -2.67586089 ], [ -1.46511768, -0.71849641, -0.45189128 ], [ -0.62070779, 0.89789835, -0.23163645 ], [ 0.4756748, -0.09665575, 0.50486659 ], [ 0.73478178, 0.59761939, 0.34654029 ], [ 0.78712542, 0.72437402, 0.59684097 ], [ 0.01446497, -0.29847464, 0.2875293 ], [ -0.1087019, -1.28631104, -0.45390065 ], [ 0.21555186, 0.70557767, 2.69573861 ], [ 0.90498662, 1.27373486, 0.15198539 ], [ 0.32668443, -0.88455843, 0.11191074 ], [ -0.39906487, 0.65735292, -0.2295738 ], [ -1.60386981, -2.15011216, -1.27286366 ], [ -0.8257401, -0.0127603, 0.42860058 ], [ 0.26504898, -0.87210736, 0.74987805 ], [ 0.35004261, -0.10602055, 0.10899903 ], [ -0.43305688, -0.80209376, -0.38866335 ], [ 0.88219108, 1.2708539, 0.28693482 ], [ 1.52927554, 0.39587747, 0.0498627 ], [ 0.67670539, -0.18059787, -0.15087636 ], [ -1.85696149, 1.70861639, 0.02266576 ], [ 0.45643299, -0.5893476, -0.17359617 ] ]
null
[]
null
null
null
-17,660.404876
null
1.302435
2.969101
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:30:23
5553898463051709997056503394761526608635905385034155376697186934382803432536114415455012272071080119154546956610810710768690524629871918524960442738992408
PO_5553898463051709997056503
{"dihedrals": [152.84, 108.69, 83.97], "hash": "4577112439392742717267778134047163675214892963741614506314750584453217765814030154306021907935745850546031979604159406459292151519297160388017957916313369", "id": "MD_4577112439392742717267778"}
MD_4577112439392742717267778
null
[ "test_300K_1254" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
4419577159205600876650531903536084253556967499655105881749608270347912956208858245407449101161957288107023134974015135009843904178807619535138239667119993
CO_4419577159205600876650531
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.08279234, 1.67773986, -1.87585505 ], [ -1.94272944, 1.91307158, -1.13273231 ], [ -3.88152055, 2.81971979, -2.12729753 ], [ -3.46094266, 0.63062844, -2.07670222 ], [ -1.68809642, 3.25140164, -0.77184644 ], [ -0.95765639, 0.97121092, -0.76199689 ], [ -0.56698235, 3.42777811, 0.02136613 ], [ -2.36714498, 4.29158135, -1.04745504 ], [ -0.10848998, 2.61105597, 0.46810508 ], [ -0.54700404, 4.26156642, 0.52375917 ], [ -3.54256559, 4.04157638, -1.71967579 ], [ -4.17497916, 4.87244249, -1.90247144 ], [ -4.78137015, 2.64136549, -2.73628364 ], [ -1.072076, -0.3677876, -1.0676801 ], [ -2.09643027, -1.07042996, -0.25001548 ], [ -0.1048829, -0.86634332, -0.87992717 ], [ -1.1804725, -0.52575415, -2.1298214 ], [ -3.13503541, -1.89128022, -0.73611545 ], [ -1.93386702, -0.91963987, 1.12043693 ], [ -4.10251943, -2.44931466, 0.10409928 ], [ -3.14157047, -2.03076434, -1.83575508 ], [ -3.96248266, -2.19968328, 1.49811075 ], [ -4.88527903, -2.89991655, -0.35301737 ], [ -2.89793083, -1.4456874, 1.98733573 ], [ -4.69765252, -2.64037772, 2.11405906 ], [ -2.76325919, -1.46580756, 3.08332638 ], [ -1.01525122, -0.43940877, 1.51912286 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2202546477090173687327384432846624712198296936059015717257606665607114092167529772644474376070715191472864671759395031191928908782303414912566964634592175
1
ORCA
DFT-ωB97X
null
[ [ 0.15535374, -0.9534742, 0.95441322 ], [ -0.19714386, -2.19224051, -1.16108886 ], [ -1.56790217, -2.54664401, -1.62426807 ], [ 0.61551258, 1.38231923, -0.08712547 ], [ 3.36887731, -1.6178424, 2.18229536 ], [ -0.36894297, 2.51789767, 0.3470907 ], [ 0.91883927, -2.14652021, -0.39084952 ], [ -3.01913196, 1.43166656, -1.02200923 ], [ -0.79858194, 0.97101709, -0.72279473 ], [ 0.06961268, 1.59118861, 0.90039258 ], [ 1.96489913, 1.16378875, 0.86622796 ], [ -0.47327625, 0.91910769, -0.22819672 ], [ 0.18184565, 0.32379708, 0.44970284 ], [ 0.35574597, -1.42958991, -0.88586734 ], [ -0.59581468, -0.7284752, 0.63207425 ], [ 0.05581604, 0.63280733, 0.32058852 ], [ -0.60649995, 0.06395723, -0.82920405 ], [ 0.56169841, 0.77808814, -0.74141883 ], [ -0.12474754, -0.0573057, 0.92656117 ], [ 3.57459096, 2.67206551, 1.78950742 ], [ -0.36647548, -0.05229081, 0.58602951 ], [ 0.1227912, 0.03270102, -2.2814733 ], [ -2.62060812, -1.89221623, -0.9354281 ], [ 0.25722523, -0.98052452, 0.65597774 ], [ -0.68920383, -0.31206746, 1.11005529 ], [ 0.03054852, 0.49712594, -0.55890413 ], [ -0.80502791, -0.0683367, -0.25228821 ] ]
null
[]
null
null
null
-17,660.359804
null
1.886203
4.808323
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:54
1809759673949707735875018479323603632972956908322976193571375149455197180056209904983135119570214652883459616677644377986535408681097221957962443779150058
PO_1809759673949707735875018
{"dihedrals": [180.85, 287.24, 306.31], "hash": "1355309362749618744500809598017815803265253581216076405208412396407093672432612601713849460117981143542839211007345164631302724101758012727289200563431440", "id": "MD_1355309362749618744500809"}
MD_1355309362749618744500809
null
[ "test_300K_848" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5789125839415308141509638792964385763832088468743881536506007215307283576642665972029639728281058968349726490847174940610121684694873730715178298084047558
CO_5789125839415308141509638
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.15208016, 0.65124883, -2.25123278 ], [ 0.38666951, 1.36658008, -1.30404388 ], [ 2.44671549, 1.09991757, -2.53593534 ], [ 0.86949411, -0.3124093, -2.60413458 ], [ 0.98201778, 2.53732061, -0.75556347 ], [ -0.8730186, 1.07397735, -0.88250541 ], [ 0.26328262, 3.17354097, 0.26256498 ], [ 2.23010342, 2.93971167, -0.99043887 ], [ -0.79441437, 3.17218485, 0.10852489 ], [ 0.63418637, 4.07843388, 0.44379228 ], [ 2.91325839, 2.21820695, -1.88119876 ], [ 3.90915488, 2.49924501, -2.05330722 ], [ 3.13854431, 0.59772506, -3.19141923 ], [ -0.98643435, -0.03928354, 0.03481292 ], [ -2.39165276, -0.6543621, 0.05686373 ], [ -0.74866654, 0.27488251, 1.0669198 ], [ -0.28962398, -0.91693012, -0.17034814 ], [ -2.96677084, -1.16376047, -1.09550368 ], [ -3.25321269, -0.49891909, 1.18602489 ], [ -4.26060636, -1.65738993, -1.04468417 ], [ -2.28290776, -1.21105194, -2.00518132 ], [ -4.98561174, -1.72983331, 0.10316333 ], [ -4.78971804, -2.03931113, -1.94672528 ], [ -4.5198995, -1.19507447, 1.27529825 ], [ -5.96938145, -2.18447787, 0.03607614 ], [ -5.09215946, -1.1164117, 2.21208797 ], [ -2.73865132, -0.21690606, 2.11587087 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6603817099491984984930364850055158035090921613296730843174188720487618178692762605243230969052517039743716369851844128599811207674949786127275701884609870
1
ORCA
DFT-ωB97X
null
[ [ -0.11039073, 0.73840837, 1.45094841 ], [ 1.75198203, 0.20608983, -1.09067328 ], [ -0.31524738, 0.24810044, 0.30174714 ], [ -0.72908555, -0.62586334, -0.49315455 ], [ -0.55146098, -0.46841941, 1.00573423 ], [ -0.61969033, -1.46021295, 0.22045122 ], [ -2.04032051, -0.55296719, -0.94563862 ], [ -0.59544272, -0.05234172, -0.22662493 ], [ 2.23851403, -0.03070611, 0.30817501 ], [ 0.22423505, 0.83748894, 0.25787469 ], [ -0.86680675, -0.26197441, 0.2052121 ], [ 1.49090101, 0.69486566, -0.18393743 ], [ -0.10817019, -0.39768468, -0.30151375 ], [ -0.03868767, -1.43238704, 0.67068534 ], [ -1.19635034, 1.92407885, 0.72896131 ], [ 0.0966846, 0.28029447, -0.33389543 ], [ -0.34426434, 1.32817184, -0.36636065 ], [ 1.43805978, -0.33725692, -1.25566422 ], [ 0.59641817, -2.44113624, 0.5477456 ], [ 0.04647521, -0.67715877, -2.60818698 ], [ -1.36082681, 0.02927465, 0.91263066 ], [ -1.53931674, -0.24712404, 0.79603959 ], [ 0.81399254, 0.23401338, 0.42122831 ], [ 2.16591633, 2.3166156, 0.45390718 ], [ -0.09836017, -0.04222765, 0.20073602 ], [ 0.19501496, -0.32619153, -0.48561733 ], [ -0.54377253, 0.51624998, -0.19080967 ] ]
null
[]
null
null
null
-17,660.350159
null
1.464195
3.203737
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:40:58
1537980617490680408067723895089954987390491443967702426202838881384093482780144378234045249123920877531235465002330657599913663545365948453750741771134856
PO_1537980617490680408067723
{"dihedrals": [253.58, 201.88, 250.54], "hash": "5496652193187780084492395244168734490428292417368820488194671762968410890020519936777026743501372468138050866691105986976382915466365751561487144623256040", "id": "MD_5496652193187780084492395"}
MD_5496652193187780084492395
null
[ "test_300K_150" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
4096961019120716494496985681455381566268679132920421230519651505344709665634759596232964950952807497185006283936029841317417349504728001515193974869401712
CO_4096961019120716494496985
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.90570257, 1.58019542, -2.76652296 ], [ -1.90364503, 1.56867247, -1.73679672 ], [ -3.77413074, 2.70297397, -2.90818579 ], [ -2.9855319, 0.79565232, -3.51802837 ], [ -2.1099372, 2.61167212, -0.77129783 ], [ -0.91411028, 0.71890567, -1.57893116 ], [ -1.33107821, 2.58525642, 0.3467065 ], [ -2.9176783, 3.68241915, -0.92904744 ], [ -0.48564676, 2.02059671, 0.35614356 ], [ -1.28748246, 3.47797796, 0.8437037 ], [ -3.72426139, 3.76112095, -1.97881115 ], [ -4.38716937, 4.62696611, -2.06352496 ], [ -4.49262986, 2.76505514, -3.64670561 ], [ -1.27674517, -0.68239647, -1.35976014 ], [ -1.96534767, -0.93501955, -0.02459573 ], [ -0.26141685, -1.1653231, -1.40370203 ], [ -1.82737982, -0.96259368, -2.27399859 ], [ -3.38662822, -0.74158629, -0.01203929 ], [ -1.30687088, -1.24481491, 1.20705144 ], [ -4.11103777, -0.97417944, 1.15602082 ], [ -3.92982128, -0.58149955, -0.91498564 ], [ -3.4025017, -1.17361642, 2.3722234 ], [ -5.21536037, -0.97942874, 1.1892107 ], [ -2.0229637, -1.24245513, 2.3724263 ], [ -3.93045792, -1.39329421, 3.33776483 ], [ -1.50863831, -1.39139874, 3.29449455 ], [ -0.2300765, -1.17987431, 1.18672969 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11312192184764096381222610773975710872275119706678055005716863443675962070797145645817811893865371183534128819027396959865128228771820066540760758199016021
1
ORCA
DFT-ωB97X
null
[ [ 0.80309059, 1.01305249, 0.56531926 ], [ -4.50189563, 2.65870021, -1.13982663 ], [ 1.64890315, -0.07236864, 2.27767056 ], [ 0.23201882, -0.07936311, 0.07126902 ], [ 0.62700446, 0.23341447, -1.06492645 ], [ 1.28000292, -1.80643919, 0.71570333 ], [ 0.43983283, 0.63752808, 1.10155208 ], [ 0.50415461, -0.26457691, 0.74041972 ], [ -0.43856061, 0.1919006, -0.19400708 ], [ 0.02640154, -0.5736367, -0.24562741 ], [ 0.31695366, -1.82620463, -0.5633001 ], [ 0.23949471, -0.08311528, 0.04190539 ], [ -1.40641479, -0.20473266, -1.85294879 ], [ 1.81641413, 0.11173631, -0.06945946 ], [ -1.51143517, 0.34790364, 0.1302906 ], [ -1.0004692, 0.12866929, 0.09352287 ], [ -0.23778, -0.37471983, 0.63172811 ], [ 1.24930556, -1.30045366, 0.99615419 ], [ -0.20369949, 1.83373992, -2.79299856 ], [ 0.30710603, 0.12807462, 1.4049649 ], [ -0.20124052, 0.29145219, -0.78597549 ], [ -1.43890995, -0.48427986, -0.05383137 ], [ 0.62613345, 0.15157268, -0.23299547 ], [ -0.27245371, -0.54562234, 0.32298369 ], [ 0.30101076, 0.50814416, -1.04088544 ], [ 0.37867179, -0.09565519, 0.73147074 ], [ 0.41636004, -0.52472063, 0.21182781 ] ]
null
[]
null
null
null
-17,660.411166
null
1.476475
5.351164
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:34:34
1127610731195611945822914410939888078224239620371974640956959092736307272736832123037028457590974224762695449936540600792224301930153670695294820390951428
PO_1127610731195611945822914
{"dihedrals": [115.62, 292.21, 270.92], "hash": "12873049041064016964443287616054541658320153170963278023758785444333539535621631249538469753694355915388533067719602123737895884596269919084338248524137721", "id": "MD_1287304904106401696444328"}
MD_1287304904106401696444328
null
[ "test_300K_918" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
7443144024573618680319879760344643169104996177519931876839219518813844471260596249434460030958722437978408796497663126834299120329604089388392385763933892
CO_7443144024573618680319879
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.13585569, 1.15322624, -2.16458102 ], [ -1.81929225, 1.18266402, -1.73827788 ], [ -3.74084146, 2.26299946, -2.69199862 ], [ -3.65522551, 0.18081699, -2.25237738 ], [ -1.20739029, 2.46626828, -1.78433892 ], [ -1.08599228, 0.10674625, -1.27578309 ], [ 0.0592985, 2.64385037, -1.19522094 ], [ -1.77689479, 3.517894, -2.27952549 ], [ 0.69998356, 1.89411739, -1.24619975 ], [ 0.39626578, 3.58704782, -1.34539991 ], [ -3.08821369, 3.46399872, -2.61727823 ], [ -3.52276007, 4.40446273, -2.86462014 ], [ -4.71687096, 2.25438032, -3.06666177 ], [ -1.81206109, -0.966984, -0.85164128 ], [ -2.5947953, -0.78821012, 0.48969871 ], [ -1.03047566, -1.70187414, -0.67118911 ], [ -2.50038134, -1.31926729, -1.70289283 ], [ -4.00831049, -0.75893742, 0.47270119 ], [ -1.90321884, -0.66088399, 1.70690721 ], [ -4.63524682, -0.53103224, 1.72592543 ], [ -4.65134267, -0.89720756, -0.39233524 ], [ -3.96636912, -0.32159513, 2.91220139 ], [ -5.69927718, -0.40290198, 1.77489414 ], [ -2.57102064, -0.42487485, 2.95845491 ], [ -4.51322181, 0.04497994, 3.79064353 ], [ -2.05288153, -0.31087561, 3.93735525 ], [ -0.84440847, -0.59415262, 1.63182027 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
750329959234327330056316245682456797712061497286604867963404011651636319277289798712533685332489698801689099365598886033773575049361125276326577643213372
1
ORCA
DFT-ωB97X
null
[ [ 0.70924539, -2.66838628, -0.47294746 ], [ -0.4251016, 0.52602407, 0.04019018 ], [ 0.10057247, 1.5362171, 0.55328662 ], [ 0.18414352, 0.66093363, 0.26015961 ], [ 2.0736375, -1.49674425, 1.11370865 ], [ 0.36254643, 2.76751182, -0.53808078 ], [ -1.72870408, 0.77197474, -0.40745578 ], [ -1.41884122, 1.61643203, 0.21770473 ], [ 0.76019838, -0.70517234, -0.09637765 ], [ 0.2716961, -0.27984908, -0.07805488 ], [ 1.80854044, -0.61064418, -0.22901379 ], [ -0.45753125, 0.61916599, -0.4667409 ], [ -1.60902373, -0.2914157, -0.42388627 ], [ -1.53196747, -2.02620637, 0.58398929 ], [ -0.66946754, -0.0485952, -1.13380055 ], [ -0.13293148, -0.58750138, -0.13276795 ], [ 0.81215143, 0.08440305, 1.35541425 ], [ 0.46597122, 0.07567057, 2.31662987 ], [ -1.36268546, 0.64400275, 0.97875635 ], [ -0.22182155, 0.17684499, -1.30135604 ], [ 0.36276566, 0.01696689, -0.20462057 ], [ 0.92177757, 0.32865672, 0.58141114 ], [ -0.65471849, -0.10352887, -0.26188878 ], [ 0.37564382, -0.2583274, -1.26637066 ], [ 0.08471537, -0.51414962, -0.18956276 ], [ -0.09698559, -0.01138534, -1.01943468 ], [ 1.01617417, -0.22289834, 0.2211088 ] ]
null
[]
null
null
null
-17,660.489543
null
1.459349
2.84255
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:08:08
3219156625108502276446722303836148177755386725153823028920580651528705520981203114832503581370581916784304126532885874369067857206748733773871768710215379
PO_3219156625108502276446722
{"dihedrals": [159.68, 288.81, 291.94], "hash": "2697091900073946977567033319792135467063173688837887866086987687673768138460401045423131844596187905894832320139152262986830795675568105905569547515201370", "id": "MD_2697091900073946977567033"}
MD_2697091900073946977567033
null
[ "test_300K_967" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
2056579429972133133260541928401255479648344124784278044557229106928017839779883765440019592110280391367546450070360998590360862220891135683260442307125036
CO_2056579429972133133260541
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.45571102, 2.05610012, -2.83723298 ], [ -1.92888807, 1.93706368, -1.56383132 ], [ -3.28441119, 3.15690286, -3.12750507 ], [ -2.21690913, 1.31271911, -3.65578267 ], [ -2.23640903, 2.90944911, -0.63600086 ], [ -1.07069449, 0.91786304, -1.20835058 ], [ -1.74224991, 2.7533505, 0.64631822 ], [ -3.09009911, 3.85182308, -0.86965113 ], [ -0.96127339, 2.11955656, 0.77044412 ], [ -1.4292597, 3.55437324, 1.12824865 ], [ -3.58237202, 4.04178009, -2.07955907 ], [ -4.27515148, 4.83958083, -2.20354979 ], [ -3.70182916, 3.34585127, -4.15429688 ], [ -1.41195993, -0.43001549, -1.36247666 ], [ -2.07379073, -1.05135458, -0.10368305 ], [ -0.52925295, -0.99132737, -1.56131021 ], [ -2.20420709, -0.60195948, -2.09114597 ], [ -3.37898692, -0.65841549, 0.16735244 ], [ -1.3770596, -1.87378031, 0.78461266 ], [ -3.93609477, -1.06549388, 1.37772742 ], [ -4.0317481, -0.03037731, -0.47106881 ], [ -3.32289293, -1.98192415, 2.20525512 ], [ -4.90402218, -0.67343876, 1.53531411 ], [ -2.05585406, -2.386374, 1.89317753 ], [ -3.84337632, -2.43367034, 3.08566991 ], [ -1.55825777, -3.13177859, 2.47267344 ], [ -0.36432904, -2.25344469, 0.57369239 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10757806675049637733585833147372879591476785320682582449896856616768207727488388756913018151634077080873117416087771505887281634762752645642894688672566979
1
ORCA
DFT-ωB97X
null
[ [ -0.12635512, -0.25026016, -1.40928055 ], [ 0.21612652, -1.67639585, -1.55885263 ], [ -0.45418671, 0.47522351, -0.58628834 ], [ -0.19096395, 0.82133153, 1.1322579 ], [ 0.74318754, -1.11652696, 1.55484252 ], [ 0.52584179, 0.84012049, 0.19897192 ], [ 0.79484656, -0.89848271, 0.67157021 ], [ -0.69284907, 2.21103634, 0.55427998 ], [ -0.38784739, -0.60443642, -0.7223216 ], [ -0.51644625, 1.69014901, 0.37501361 ], [ 0.54242676, -1.74728677, -1.02038944 ], [ -0.50970716, 0.77451691, -0.14318769 ], [ 0.47668277, -0.38143268, 1.11091471 ], [ -2.02990854, -1.06496972, 1.45340905 ], [ 1.11307593, 1.29812836, -0.90288485 ], [ 0.941138, -0.2852542, -0.65073115 ], [ 0.36680319, 0.31818827, -0.92005852 ], [ -0.35912395, -0.05300772, 0.98375818 ], [ -0.39670985, -0.44975882, -0.23161868 ], [ -0.22273223, 0.13684681, -1.13098482 ], [ 0.9100158, -0.24811546, 0.07704228 ], [ -1.00981453, -0.37785325, 1.22401492 ], [ -1.23363697, 0.10364276, 0.73312093 ], [ 1.15557139, -0.13369279, -0.62495811 ], [ 0.40695485, 0.63322934, -0.73850488 ], [ 0.31362301, -0.46229161, 0.61308905 ], [ -0.37601241, 0.44735176, -0.04222402 ] ]
null
[]
null
null
null
-17,660.474376
null
1.38899
2.714238
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:02:41
2297528978027173670168626417866232165344154864221074538719234713092372345105345703358604398023023373212818675703121397744193849841189468139193881762894286
PO_2297528978027173670168626
{"dihedrals": [126.54, 268.03, 258.05], "hash": "11590396874707129734078492224756322094216176357746443748692033085063485458573414308914053643347842418886389046078207949800800896945510210631156556625968261", "id": "MD_1159039687470712973407849"}
MD_1159039687470712973407849
null
[ "test_300K_928" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10565690554802214382274241965355572573410952168295369687033801291060106723665790173566781063834076660008712986409239344932774888505977886714538565658156791
CO_1056569055480221438227424
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.09316288, 2.19222619, -1.35206375 ], [ -1.91296178, 2.1451235, -0.59799308 ], [ -3.95940658, 3.24536217, -1.20909893 ], [ -3.40087573, 1.3933927, -2.04109219 ], [ -1.58984582, 3.22595835, 0.24262691 ], [ -0.96108737, 1.14207006, -0.64264922 ], [ -0.3881577, 3.11503804, 0.84250084 ], [ -2.34244447, 4.30188212, 0.35355929 ], [ 0.18257101, 2.31998625, 0.72933586 ], [ -0.10813939, 3.7466622, 1.57243353 ], [ -3.51723483, 4.23462685, -0.33081964 ], [ -4.11303706, 5.03336817, -0.12504037 ], [ -4.87443277, 3.49011986, -1.87590752 ], [ -1.14987468, -0.02077002, -1.4697712 ], [ -2.10153246, -1.00537791, -0.88861895 ], [ -0.1368817, -0.40669771, -1.37571852 ], [ -1.45615803, 0.23215857, -2.4784226 ], [ -3.07813708, -1.52711187, -1.7736566 ], [ -2.03209629, -1.46271582, 0.38377722 ], [ -3.96894489, -2.52906017, -1.33693504 ], [ -3.13148358, -1.17115361, -2.83502303 ], [ -4.05120059, -2.80984733, -0.00600639 ], [ -4.67657729, -2.81201016, -2.07841005 ], [ -3.11114525, -2.25313422, 0.86142123 ], [ -4.78741625, -3.52018753, 0.37072996 ], [ -3.11947446, -2.43108208, 1.94166432 ], [ -1.30216128, -1.13585153, 1.07646478 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2623017855120502648104033736703340850505616314663668662313799639285123036705499071610575084818045579734000683068187163428389313344504051217324742904092096
1
ORCA
DFT-ωB97X
null
[ [ 0.86387841, -1.83968112, -0.39140471 ], [ -1.18710419, -0.99899085, -1.32742369 ], [ -0.94226534, 2.56320708, -0.16291857 ], [ 0.5155096, 0.03685614, 0.29040612 ], [ 0.53808973, -0.73676568, -0.75967703 ], [ -0.64728742, 0.4308657, -0.16545001 ], [ 0.69222519, 1.40155378, 1.29853798 ], [ -1.2579581, -0.62449885, -0.24062269 ], [ 0.26504356, -0.95819989, -0.32541461 ], [ -0.23956188, 0.28913995, -0.04850334 ], [ 1.46551322, -1.2588086, -0.11599854 ], [ -1.89124146, 2.55059149, 0.310263 ], [ 1.55548939, -0.95152178, 1.389337 ], [ 0.74532915, 0.74466532, 1.57754632 ], [ -0.87309349, -0.10368143, -2.87819821 ], [ 0.18263007, -0.40807867, -0.85200768 ], [ 0.30457235, 0.24828474, -0.42258252 ], [ 0.1440291, -0.36362535, 0.16996669 ], [ -2.41170582, -0.99591277, 1.32720911 ], [ 0.74065364, 2.37403443, -1.50351924 ], [ 0.13776702, -0.33000413, 1.00267775 ], [ 0.23288471, -0.68369303, 1.55134896 ], [ -0.73855208, -0.88203842, -0.30329936 ], [ 1.24647667, 0.07977211, 0.24827193 ], [ -0.04216309, 0.2163179, 0.02383208 ], [ -0.22675155, -0.30465528, -0.30814694 ], [ 0.82759262, 0.5048672, 0.61577021 ] ]
null
[]
null
null
null
-17,660.35418
null
1.538009
3.190388
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:51:41
12395147584175678225796798964468778331510888544559468894705465441297416232552917142142423486372945751236666238065175697948744410354077604336035935340912111
PO_1239514758417567822579679
{"dihedrals": [180.57, 282.86, 310.35], "hash": "1745508688756174263993581959390677259690517750751148337912703929502515588514767766743319285127767839605700868862799665968837045815548976063035101687305256", "id": "MD_1745508688756174263993581"}
MD_1745508688756174263993581
null
[ "test_300K_734" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8583487817446007184810035003425632308713088338009169813996185875338161448963983444787635040612251660239682629223960841919257338894036314870660663832283574
CO_8583487817446007184810035
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.33784308, -0.1612995, 2.1270159 ], [ -0.63019687, 0.63511758, 1.25635709 ], [ -1.78182364, 0.34709605, 3.36924964 ], [ -1.66139686, -1.14039948, 1.82818224 ], [ -0.34485932, 1.96843031, 1.65695835 ], [ -0.24305989, 0.19299111, 0.00267271 ], [ 0.45926291, 2.65061605, 0.80041894 ], [ -0.77605981, 2.49272004, 2.77186707 ], [ 0.78979965, 2.40206261, -0.11793592 ], [ 0.62447405, 3.64330736, 1.10883409 ], [ -1.37253049, 1.68120147, 3.59774574 ], [ -1.6991221, 2.20902215, 4.53151417 ], [ -2.2204827, -0.21640242, 4.14049449 ], [ -0.53023373, -1.12499496, -0.38677194 ], [ -1.98344082, -1.38891441, -0.62517201 ], [ -0.07014746, -1.82483959, 0.33087993 ], [ 0.01630904, -1.16400493, -1.39555946 ], [ -2.39510324, -2.69915876, -0.58434362 ], [ -2.95936973, -0.41425573, -0.91672779 ], [ -3.70176455, -3.07931319, -0.99717685 ], [ -1.65566754, -3.50362205, -0.30388266 ], [ -4.67740001, -2.15356719, -1.29806882 ], [ -3.95789634, -4.11140769, -0.87481974 ], [ -4.29343852, -0.8256146, -1.31634822 ], [ -5.73031552, -2.37890165, -1.46951392 ], [ -4.98219561, -0.02700151, -1.491577 ], [ -2.61778546, 0.63964291, -0.95961307 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9896459383850095823305346648509539563954581230160858936023896272567848352889857907463859970731358687883783949234223303851280414611935929340816677340008790
1
ORCA
DFT-ωB97X
null
[ [ -0.82507481, 0.07316013, 0.71738589 ], [ -0.78720444, -1.04452167, 0.29455904 ], [ 2.41533965, 2.37949838, -1.3839321 ], [ 0.07274837, -0.50945695, -0.07137426 ], [ 0.85378621, -1.91906721, -2.71925309 ], [ 0.35004519, 1.52158327, 0.61012583 ], [ 0.64484554, 3.67701992, 1.06064164 ], [ 1.23310406, 1.00139698, -0.66751079 ], [ -0.4593827, -0.54683756, 0.24138307 ], [ -0.14013974, -1.60489099, -0.72958863 ], [ -2.77940757, -0.94588489, 2.79648809 ], [ 0.25490333, -0.75574831, -0.552758 ], [ -0.75793631, -0.77659029, 0.72098659 ], [ 1.04785381, 0.82774867, -1.29271791 ], [ -1.01198718, 0.38451409, 0.06705805 ], [ -0.17224814, -0.1364358, -0.25607188 ], [ -0.64256204, -0.42903539, 1.38497012 ], [ -0.5645136, -2.02150982, -0.74114841 ], [ -0.57726503, -0.54212879, -1.24034991 ], [ 1.17838885, -0.25089136, 1.40291567 ], [ -0.86867254, 0.8029862, -0.3043708 ], [ 0.01484816, 0.71114997, -0.18276693 ], [ -0.1944114, -0.68560067, -0.20446925 ], [ 2.63241939, 1.40377494, 1.42152892 ], [ 0.26890532, -0.38018936, -0.16043409 ], [ -0.60569029, 0.34598204, -0.29911688 ], [ -0.5806921, -0.58002555, 0.08782003 ] ]
null
[]
null
null
null
-17,660.470894
null
1.654698
4.054646
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:56:19
5554987852238863734794007466863965130325420487023834902406761964571228482584503037182882589718521336770511306047063990131479559545669950585515596124100004
PO_5554987852238863734794007
{"dihedrals": [180.09, 69.91, 21.79], "hash": "611371562752461399201964381065604326165684713673848767004395506239273304591728013736917642323597707870898490667435779645395233379259825036583885368118424", "id": "MD_6113715627524613992019643"}
MD_6113715627524613992019643
null
[ "test_300K_1054" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3692225696548454713831191134955875487242163314691252911066955291620155993348664210216444631910251924118632292418421064225802746922578804525150788894218403
CO_3692225696548454713831191
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.65922439, 0.25018296, 1.56919567 ], [ -0.43238645, 0.8168627, 0.90282906 ], [ 0.74361985, 0.58919489, 2.93129214 ], [ 1.38006221, -0.23616528, 0.94380837 ], [ -1.42338425, 1.45691013, 1.6646347 ], [ -0.59465155, 0.74530424, -0.45838465 ], [ -2.465224, 2.0374874, 0.98542802 ], [ -1.36487722, 1.76773847, 2.92172326 ], [ -2.58018866, 1.8594906, 0.0070281 ], [ -3.00982156, 2.81016306, 1.3570638 ], [ -0.25158997, 1.27096623, 3.54982744 ], [ -0.1424969, 1.64453475, 4.5538604 ], [ 1.57909447, 0.26444551, 3.51703814 ], [ -0.83267472, -0.52648624, -1.04349913 ], [ -2.18286481, -1.0777675, -0.64083723 ], [ -0.10333607, -1.27915823, -0.66927546 ], [ -0.65355013, -0.35419602, -2.13772505 ], [ -3.37956803, -0.90204608, -1.37784828 ], [ -2.30192936, -1.75581249, 0.55307808 ], [ -4.54187051, -1.48515993, -0.92810989 ], [ -3.33453257, -0.30283334, -2.30041786 ], [ -4.63235598, -2.33987324, 0.17234402 ], [ -5.43513166, -1.31544306, -1.52099703 ], [ -3.46745517, -2.48941103, 0.93568998 ], [ -5.49410753, -2.92079961, 0.40459014 ], [ -3.54460246, -3.0052486, 1.88998851 ], [ -1.45686583, -1.67333898, 1.29563514 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4733585417315662985774814909129828138030514800283476949921438088224965475493356619772895455412628590377936313884196037515121613097224353114096073412022887
1
ORCA
DFT-ωB97X
null
[ [ -1.87670481, 1.84396953, -0.56180709 ], [ 1.11798629, -1.77464747, 0.39213441 ], [ 0.96287741, -1.39303877, -0.29233975 ], [ 0.73581395, -0.4163046, 0.18148793 ], [ -1.57358428, 2.07319811, -2.01931601 ], [ 0.15672388, 0.53700935, -0.04460556 ], [ -0.82201056, -0.00659054, -0.58047522 ], [ 1.85270081, -1.1047622, 2.19221176 ], [ 0.16788147, -0.0649437, -0.24622063 ], [ 0.45810033, -0.54018962, 0.31881419 ], [ -1.55405932, 1.82574217, -0.2657215 ], [ 0.09369507, -0.30755223, 0.55811065 ], [ 0.53136783, -0.17404608, 0.28773343 ], [ 0.26222401, -0.36366865, 0.05557465 ], [ -1.10476227, 0.23868612, -0.87446542 ], [ 0.06432073, 0.50889499, -0.34371243 ], [ -0.51520516, -0.3808424, 0.85425333 ], [ 1.50810363, 0.22416116, 0.06253067 ], [ 0.31847453, -1.14855376, 2.23679273 ], [ -1.3830272, -0.26759656, -0.81663153 ], [ -0.27854, -0.28251204, 0.32470942 ], [ 2.23005402, 0.30788361, -0.06985349 ], [ -0.16870246, -0.02528955, -0.07119914 ], [ 0.00450974, 1.52551581, -0.38058534 ], [ -0.86775728, -0.09368436, 0.13244462 ], [ 0.41673648, -0.1404274, -0.08547789 ], [ -0.73721681, -0.60041091, -0.9443868 ] ]
null
[]
null
null
null
-17,660.452817
null
1.354047
3.294231
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:28:21
6065833121708405555209569482082536162470210352921184185574958139026808254438969956174253343262093403123962394660196978229011199350200118066131246344407591
PO_6065833121708405555209569
{"dihedrals": [248.26, 67.49, 275.66], "hash": "9790691513063614405061707133183805649713995074517763004035303578359529901015668723323449426729764410037817569400447745255942609904410292544601001174814185", "id": "MD_9790691513063614405061707"}
MD_9790691513063614405061707
null
[ "test_300K_335" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6435402824989351492848455451210469455277310111182443301005407891151639486896976179519623149828052702155773999697575934966685429501205414836492758605599899
CO_6435402824989351492848455
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.55693927, 1.43390479, 0.9675237 ], [ -0.83230746, 1.27778063, 0.72250874 ], [ 1.10735662, 2.7072575, 0.87837281 ], [ 1.18369114, 0.57524635, 1.15948475 ], [ -1.59375912, 2.48860059, 0.66702977 ], [ -1.53433674, 0.11194021, 0.36154103 ], [ -2.95176846, 2.48864961, 0.41639967 ], [ -1.07294883, 3.72490715, 0.62277692 ], [ -3.41589423, 1.62904693, 0.15462021 ], [ -3.41363814, 3.3663901, 0.24308215 ], [ 0.30261702, 3.7745021, 0.58779395 ], [ 0.66702234, 4.78723042, 0.43564368 ], [ 2.17985522, 2.76172766, 1.0288602 ], [ -0.99978313, -1.12995838, 0.79905932 ], [ -2.08695328, -2.22228874, 0.90241499 ], [ -0.51556563, -1.0644735, 1.82358335 ], [ -0.18904157, -1.43839563, 0.02367616 ], [ -2.57373606, -2.67574245, 2.13710543 ], [ -2.7480578, -2.61541537, -0.28622372 ], [ -3.64165522, -3.59389415, 2.16442726 ], [ -2.03305724, -2.5091304, 3.11813427 ], [ -4.3495306, -3.91275121, 1.02200958 ], [ -3.96139535, -4.00253754, 3.09360821 ], [ -3.80871271, -3.53267946, -0.2255252 ], [ -5.31066485, -4.43152691, 1.06976494 ], [ -4.36191869, -3.85137346, -1.17893589 ], [ -2.39763959, -2.19729529, -1.19401761 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
610321645562043849727719569168000728909067512583891964740659469638444573688497036520753792123873124546282573942368527828314619533432767090121885287372569
1
ORCA
DFT-ωB97X
null
[ [ -2.31601516, -0.86794508, -0.45859261 ], [ 0.56626382, 0.14091818, -0.26383734 ], [ 0.72942568, -0.47371064, 0.15126128 ], [ 0.14540001, -0.2228316, -0.10166 ], [ -0.93393107, 0.63419342, -1.45850242 ], [ 0.3650388, 0.91395354, 1.26444619 ], [ 0.04921376, -1.17728905, 0.56926253 ], [ 2.28947008, -1.02446587, -0.33696426 ], [ 0.11876611, 0.18955302, 0.17427961 ], [ 0.26096014, -0.00799803, -0.07474343 ], [ -2.0487057, 1.06111314, 0.9917073 ], [ 0.3340956, -0.08011717, 0.05466263 ], [ 0.06801761, 0.46279611, -0.19832893 ], [ 1.45022622, -1.26913906, -0.00101648 ], [ -0.52515719, 1.33726655, -0.43522301 ], [ -0.34039049, 0.26911778, -1.08212316 ], [ -1.12203085, 0.30343057, 1.31630994 ], [ 0.94328019, -1.17125853, 0.59299039 ], [ -0.16519093, -1.06369177, 1.78043161 ], [ 0.20923093, 1.03481602, -0.18162733 ], [ -0.5980052, 0.24307137, -1.32242515 ], [ 0.53507317, -0.08368636, -1.08292071 ], [ -0.30327691, -0.12841096, 0.87756146 ], [ -1.35323988, 0.49686591, -1.10377001 ], [ 0.42523563, -0.26899221, 0.00171447 ], [ 0.96018547, 0.56865331, 1.41978233 ], [ 0.25606017, 0.18378739, -1.0926749 ] ]
null
[]
null
null
null
-17,660.332856
null
1.316004
2.53076
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:30:53
2367669949463261552504844019125025179212192700628603474289652396748560651707871881211920525513081327306288629200724417401288918984440930202928022574408962
PO_2367669949463261552504844
{"dihedrals": [199.91, 155.14, 63.4], "hash": "10429915804486608762999319913659036857258180583918815078100043339216759003935785387116852563731456223045004797732684068537566126947834471965888230979609268", "id": "MD_1042991580448660876299931"}
MD_1042991580448660876299931
null
[ "test_300K_506" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8512232336120884310114193600638610909621643297577182495991417598208241051439853291773635273651821181430953719437498121113745644896205419061564856038923584
CO_8512232336120884310114193
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -3.49529237, 1.63668255, -1.76768778 ], [ -2.31875994, 2.0816718, -1.12269059 ], [ -4.3522562, 2.57831124, -2.34559194 ], [ -3.76333541, 0.63551614, -1.77336571 ], [ -2.07348193, 3.45964415, -1.07932533 ], [ -1.4438636, 1.2417838, -0.52973009 ], [ -0.97080881, 3.92079771, -0.36940298 ], [ -2.91046598, 4.4042245, -1.60172035 ], [ -0.32366319, 3.3488691, 0.12052394 ], [ -0.75413459, 4.87591745, -0.54694753 ], [ -4.03417941, 3.94721723, -2.20174799 ], [ -4.63646105, 4.75532395, -2.61003783 ], [ -5.31873608, 2.28780571, -2.82995765 ], [ -1.20475161, -0.05763338, -0.98867345 ], [ -1.79389367, -0.98408712, -0.04710381 ], [ -0.07018543, -0.09549977, -1.02255038 ], [ -1.58073338, -0.23633346, -2.04560323 ], [ -2.83947741, -1.87458731, -0.36764276 ], [ -1.34896804, -1.02112716, 1.27480214 ], [ -3.45192928, -2.73901554, 0.52317412 ], [ -3.19626821, -1.8987862, -1.43027512 ], [ -2.94996224, -2.79268164, 1.81223655 ], [ -4.26927435, -3.39184672, 0.18134196 ], [ -1.85742751, -1.9734756, 2.16226637 ], [ -3.48545252, -3.37365368, 2.59943451 ], [ -1.40419896, -1.95536223, 3.12161335 ], [ -0.45580065, -0.42144082, 1.66612342 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4180814898379520111015913743875904915595991929850075652674699155463875863483633293785998616512850218150944609757198744784407747069351549494162908597654209
1
ORCA
DFT-ωB97X
null
[ [ 1.01850455, 2.6459289, 0.36033917 ], [ -2.02212878, -0.8137345, -1.34989315 ], [ -0.76293412, 0.97320979, 0.00190554 ], [ -0.33079352, -2.08831234, -0.03180157 ], [ 0.18306194, 1.07357582, 0.72419725 ], [ 0.60372976, 1.41561135, 0.54656231 ], [ -1.2629365, 0.28230258, -0.95247025 ], [ 0.23352916, -1.76616034, 0.23333294 ], [ 0.22386687, -0.59834197, 0.00643054 ], [ 0.27873766, 0.56620054, 0.14826336 ], [ 1.02235123, -0.43640971, -0.00178536 ], [ -0.30371252, -0.24581384, -0.08540103 ], [ 1.02131482, 0.17868536, 0.44462576 ], [ 1.4742506, 0.63106925, -2.38427789 ], [ -1.21190736, -2.16489062, 1.5935557 ], [ -1.15828247, -0.46882666, 0.0013046 ], [ 0.31756485, 0.3703421, 1.01129016 ], [ 0.06823136, 0.63297859, -2.10553598 ], [ 1.56203515, -0.307228, 0.81313531 ], [ 0.10346998, -0.24528315, 0.00865499 ], [ 0.30437417, 0.15031502, 0.86857298 ], [ -0.16173876, 0.11325874, 1.40777367 ], [ 0.30422553, 0.36074838, 0.2581842 ], [ -0.84011523, 0.55260514, -0.99207244 ], [ 0.72147721, 0.15596897, -0.69040362 ], [ 0.0352724, -0.40292645, 1.09654842 ], [ -1.42144801, -0.56487294, -0.9310356 ] ]
null
[]
null
null
null
-17,660.542625
null
1.472865
2.94871
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:34:29
12100839845653965737694797293071002049046651851633208648431923565988231569486905259185318922433428359267671312966295795556409194982543083247840641143277859
PO_1210083984565396573769479
{"dihedrals": [210.76, 251.67, 298.28], "hash": "1216958950587585016740395945463693763577527135032407800635582219958302665052812962797716404230873392757497779022986811386026621796242171659288267729684648", "id": "MD_1216958950587585016740395"}
MD_1216958950587585016740395
null
[ "test_300K_830" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
9248324161412476255193297587026719640695281212356236271899538991603336324435884967198553968642495287738407330676172879471173334480462420455843630248509786
CO_9248324161412476255193297
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.14468553, 1.82414439, 0.73049781 ], [ -1.18929884, 1.46761723, 0.83314893 ], [ 0.46298741, 3.168104, 0.708126 ], [ 0.90102025, 1.1219605, 0.66668342 ], [ -2.17056979, 2.49712191, 0.6382668 ], [ -1.58831779, 0.17734513, 1.01117534 ], [ -3.50407181, 2.1607963, 0.64868011 ], [ -1.83486772, 3.76954385, 0.56928481 ], [ -3.75815139, 1.20161988, 0.94363925 ], [ -4.1811978, 2.85436441, 0.4040133 ], [ -0.52502541, 4.1014719, 0.61153772 ], [ -0.36558536, 5.17547293, 0.44080654 ], [ 1.47240467, 3.59685523, 0.64940219 ], [ -0.8283541, -0.96469925, 0.68386879 ], [ -1.66157581, -2.20608183, 0.76943061 ], [ 0.1002067, -1.04532685, 1.27107846 ], [ -0.3888882, -0.7585854, -0.30943984 ], [ -1.32002936, -3.26559149, 1.59966108 ], [ -2.862052, -2.26532506, 0.07771788 ], [ -2.18249305, -4.34116107, 1.69361262 ], [ -0.46015311, -3.25710286, 2.24162581 ], [ -3.34076791, -4.42777622, 0.90499155 ], [ -1.89722939, -5.20471014, 2.34919416 ], [ -3.69137381, -3.35064032, 0.10213395 ], [ -3.97936677, -5.31069732, 1.05976072 ], [ -4.62490648, -3.23833481, -0.46603317 ], [ -3.18518035, -1.4475462, -0.54954976 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10637668444785643333957600404373496037090005115227786844246992166946797982846363032826361716665044026877460725111218122453346702109712749425479445663364378
1
ORCA
DFT-ωB97X
null
[ [ -1.82126363, 0.87722962, 0.45748979 ], [ 1.09301126, -0.23587983, -0.78150791 ], [ 1.40496205, 1.68469421, -0.5589433 ], [ 1.50510145, -1.65983736, 0.18288301 ], [ -0.23209959, -0.8007024, 1.18691722 ], [ -1.74831752, 0.07929485, 0.52890002 ], [ 0.54187896, -1.56447517, 0.23845683 ], [ 0.17184753, 0.31450111, -0.31471954 ], [ 0.09938198, 1.25157323, -0.52793134 ], [ -0.24564821, 0.14277185, 0.12271051 ], [ -1.73014715, 0.43485517, -0.48317464 ], [ 0.36247936, -0.40085698, 0.38111503 ], [ -0.05741473, -0.78805989, 0.08499889 ], [ 1.69504976, 1.01261799, -0.82748027 ], [ 0.07317052, 0.52599934, 0.23108219 ], [ -0.33392798, -0.04748493, 0.67293775 ], [ -0.45680882, -0.47253375, -0.32473759 ], [ -0.49035522, 0.12500031, -0.00894064 ], [ 0.30645598, 0.82216946, -0.69038196 ], [ -0.04011494, -1.66076787, -0.03106816 ], [ 0.58944873, 0.23725297, 0.11502567 ], [ -0.10952622, -0.58100187, 1.01552176 ], [ -0.40442091, 0.85737795, -0.55538296 ], [ -0.80479853, -0.40424302, 0.07637108 ], [ 0.1427809, 0.4071292, -0.38372154 ], [ 0.26062954, -0.64760171, 0.24669858 ], [ 0.22864544, 0.49097752, -0.05311848 ] ]
null
[]
null
null
null
-17,660.685347
null
1.167709
2.263743
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:27:06
12591159435525141367283773569280302887610829053875061397126370852816468937918757043353712269448329228123729101724353826189649122364211455601984628053749987
PO_1259115943552514136728377
{"dihedrals": [152.9, 190.63, 52.92], "hash": "10185185369188264259783214656793833613316483700127989431591350771306364741075949543334318857209630726356100802412746581619194154178225126125270572658506324", "id": "MD_1018518536918826425978321"}
MD_1018518536918826425978321
null
[ "test_300K_556" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
2371884909160303802190282938337759425650828682937972624902694792757868271880827178068338018943595688068218120707843530211071527613686203695426144334935961
CO_2371884909160303802190282
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.81850896, 1.44320584, -2.52589383 ], [ -1.72708604, 1.57069634, -1.6405274 ], [ -3.62853824, 2.59684016, -2.65408287 ], [ -3.2100104, 0.5824008, -3.06986741 ], [ -1.58341127, 2.74889152, -0.80819598 ], [ -0.85529749, 0.54114303, -1.38426919 ], [ -0.57018428, 2.78789162, 0.14801598 ], [ -2.30516363, 3.83720565, -1.02115004 ], [ -0.18733712, 1.92105931, 0.57759335 ], [ -0.68156459, 3.56391216, 0.76515757 ], [ -3.2831901, 3.69938731, -1.91877436 ], [ -3.98987916, 4.55953336, -2.02086158 ], [ -4.49429617, 2.6355679, -3.26192388 ], [ -1.51283363, -0.71289931, -1.29243636 ], [ -2.41960109, -0.96344034, -0.18049913 ], [ -0.76281093, -1.44338989, -1.22807622 ], [ -1.96194086, -0.99062248, -2.24677438 ], [ -3.79932148, -0.82530822, -0.0722161 ], [ -1.78494164, -1.18255876, 1.0541815 ], [ -4.49261493, -1.0009782, 1.10110706 ], [ -4.31811847, -0.68217036, -1.03222354 ], [ -3.87438753, -1.11544446, 2.28077883 ], [ -5.60789897, -1.03441503, 1.08560025 ], [ -2.49665607, -1.14877204, 2.23192055 ], [ -4.42627463, -1.26062562, 3.19194702 ], [ -1.92922763, -1.23637364, 3.14987228 ], [ -0.74368959, -1.28609617, 1.12215992 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9048578847763434531712430387579473082386488251486869812912444001033029043155757586977467815917706815051919078416318244812938255330483838880795388067968298
1
ORCA
DFT-ωB97X
null
[ [ -0.16166391, 1.62315888, 0.70324645 ], [ -1.10374041, -0.22021102, 0.05256847 ], [ 1.59520574, -0.70730384, 0.78431887 ], [ 0.93410927, -0.26414294, 0.20891708 ], [ 1.09341944, -1.31523377, -0.88127791 ], [ -0.46175427, -0.04848338, 0.53443924 ], [ -0.03494092, -0.98087607, -0.31048953 ], [ -0.11927703, -0.46679711, 0.27491842 ], [ -0.81976727, 0.9898378, -0.86323645 ], [ 0.05116393, 0.41175582, 0.47068397 ], [ -1.7215775, 1.84196404, -0.16116796 ], [ 0.86828791, -0.32604425, 0.17103838 ], [ -0.77430832, -0.12157161, -0.66745981 ], [ -0.27926139, -0.5750497, -2.33944348 ], [ -0.32849669, 0.72097912, 3.18101791 ], [ 1.71565567, -0.88307675, 0.31222706 ], [ -0.39632507, 0.402523, -0.36649897 ], [ 0.25663976, -0.21299517, -2.87057521 ], [ -1.35003641, 0.67779178, -0.09583665 ], [ -3.3247306, 0.22327096, -1.43543395 ], [ -0.22773146, 0.07743087, 0.50536542 ], [ 1.08014996, -0.34733082, 1.22572319 ], [ 0.86923463, 0.18913661, -0.21291305 ], [ 1.05655866, -0.63545146, 1.17577604 ], [ -0.0963697, 0.15706517, 0.4275474 ], [ 0.05307982, -0.08684288, 0.26863399 ], [ 1.62647618, -0.12350329, -0.09208892 ] ]
null
[]
null
null
null
-17,660.239855
null
1.492525
3.628244
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:32:11
9847046382030140414031017322888433890910326290142675528315138628741387723412191354787836906050932038104572520049135585964062137539931973892096728682455917
PO_9847046382030140414031017
{"dihedrals": [132.37, 292.63, 286.01], "hash": "8304559266258587773455006574315848563915215336987099378446589413999936806031075561153208293347195004915379639392905452825117506446663995566739218868159707", "id": "MD_8304559266258587773455006"}
MD_8304559266258587773455006
null
[ "test_300K_883" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3229951555396045083050616832858702261716146694798258360662008610829816921808992147490522194160106182867836939122602935404293845126061008830522056308993893
CO_3229951555396045083050616
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.63821209, -1.25207995, 1.204162 ], [ -0.37786163, 0.044616, 0.88559081 ], [ -0.14620002, -1.77594698, 2.42174795 ], [ -1.24668088, -1.92495069, 0.56716306 ], [ 0.29294739, 0.86437451, 1.81479463 ], [ -0.75117185, 0.7328087, -0.20811363 ], [ 0.48262376, 2.16145194, 1.50686897 ], [ 0.79728738, 0.33510919, 2.91434231 ], [ 0.11335198, 2.490571, 0.5913195 ], [ 1.19262995, 2.65865105, 2.0346487 ], [ 0.73801599, -0.9548952, 3.11700328 ], [ 1.30435633, -1.35116323, 3.96745825 ], [ -0.36069456, -2.81188898, 2.63671477 ], [ -1.46615956, 0.04480704, -1.27661991 ], [ -2.92417362, -0.16321392, -1.02406202 ], [ -0.89163586, -0.87515254, -1.54180261 ], [ -1.32436697, 0.68145529, -2.20000728 ], [ -3.51072011, -1.4414239, -0.93099184 ], [ -3.64679913, 0.87794507, -0.45032955 ], [ -4.83648732, -1.59786861, -0.42569989 ], [ -2.88294948, -2.31742779, -1.01801446 ], [ -5.57612524, -0.4700649, -0.0526261 ], [ -5.16660382, -2.66020869, -0.40236899 ], [ -4.97725206, 0.78556325, -0.05156351 ], [ -6.61980613, -0.54890379, 0.35195551 ], [ -5.59599887, 1.63331136, 0.18137148 ], [ -3.16604265, 1.82286823, -0.53153531 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13234426439388154148478388827926191741424380232058580773361490004771301267036664430687932836420850277012055010426308863929214942535631184392236930969656147
1
ORCA
DFT-ωB97X
null
[ [ -0.84250033, -1.43933624, 0.30508371 ], [ -0.34190113, 0.37863768, 0.29979358 ], [ 0.84676722, 0.42079504, -1.13513043 ], [ 0.3784527, 0.67365678, 0.29229554 ], [ 0.14827203, -1.32495969, 0.05709341 ], [ -1.23873816, -0.05031236, -2.33363381 ], [ -0.31844473, 1.35523136, -0.71558365 ], [ 1.50224337, 2.00950416, -0.22081462 ], [ 0.78202859, -0.29550446, 1.39336463 ], [ -0.34503865, 0.00781404, -0.35636681 ], [ -1.4910208, -2.04081269, 1.0987263 ], [ -0.18606136, 0.16149295, -0.02822056 ], [ 0.28698798, -0.18754633, 0.3230114 ], [ 1.70833276, 0.47746813, -1.25257246 ], [ -0.62229056, -1.45768806, 2.14907691 ], [ -0.62893098, 0.1689898, 0.42182928 ], [ -0.09184881, -0.1996316, 1.09643934 ], [ -0.77645597, 0.72188966, 0.93555445 ], [ -0.49568841, 0.65009531, -1.34878105 ], [ 1.30728043, -0.55121337, -0.94685527 ], [ -0.02179008, -0.31595095, -0.62057681 ], [ -0.9785346, -0.71578788, 0.65872363 ], [ -0.33115408, 1.02330105, 0.29333711 ], [ 0.36465808, -0.91138816, -0.53883618 ], [ 0.98200197, -0.15373765, -0.58649616 ], [ 0.1532588, 0.50954457, 0.36177563 ], [ 0.25011469, 1.08544892, 0.39776289 ] ]
null
[]
null
null
null
-17,660.433156
null
1.369325
2.75595
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:23:25
10420978636959567025023688169549990639625071648260615868864024205552893929697978482288175250883053024434332386812757989438499563259785137081628087201491599
PO_1042097863695956702502368
{"dihedrals": [180.3, 79.51, 41.49], "hash": "1486338436839646268912258733314549275771579069873870018385729505413796922251336501251758812387617260577739823711560662521282067822181926196878152099571312", "id": "MD_1486338436839646268912258"}
MD_1486338436839646268912258
null
[ "test_300K_1200" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
1993528306518905718208143056042330672280948718213865093824129357589384944171887603344426435266501940170898308718518178506593430350145874655029215944497729
CO_1993528306518905718208143
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.58862259, 2.26641384, 2.00296149 ], [ -2.1382867, 1.46380742, 1.06125398 ], [ -1.82647431, 3.59581383, 2.07096848 ], [ -0.98553476, 1.69587285, 2.71750178 ], [ -2.95590842, 2.15007419, 0.07876844 ], [ -1.95823993, 0.15026865, 0.8730155 ], [ -3.54525851, 1.31247126, -0.88610215 ], [ -3.22981109, 3.3970552, 0.07804899 ], [ -3.29926611, 0.34485948, -0.83705829 ], [ -4.3147405, 1.74504307, -1.38146586 ], [ -2.67719746, 4.14514468, 1.08642224 ], [ -2.94597918, 5.21403902, 1.20379649 ], [ -1.4799238, 4.21235089, 2.89897655 ], [ -0.76715234, -0.48135505, 1.44102823 ], [ -0.79931698, -1.91322405, 1.00598508 ], [ -0.83104996, -0.45704272, 2.53131523 ], [ 0.14424158, 0.09282849, 1.0694377 ], [ -0.87328121, -2.85238749, 1.98361875 ], [ -0.75964118, -2.28344304, -0.363456 ], [ -0.98328587, -4.20641775, 1.66030795 ], [ -0.87284993, -2.51406845, 3.02468568 ], [ -1.01900953, -4.60963892, 0.34262264 ], [ -1.00341059, -4.97949395, 2.40801254 ], [ -0.80354283, -3.62178772, -0.66635805 ], [ -0.9405512, -5.71965207, 0.16594596 ], [ -0.86664527, -3.95693103, -1.68311984 ], [ -0.64315105, -1.46625361, -1.08605529 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1848914284073429996606100821159925733498481052166924349984459627136096509492786339589497760867889836094799327471295969236380074719324998878420947451535643
1
ORCA
DFT-ωB97X
null
[ [ 1.50778347, -3.39452925, 1.25680919 ], [ -0.76618397, 1.98627282, -1.75383709 ], [ -1.76307665, 2.96669345, -0.97408422 ], [ 0.13289804, 0.73757139, 0.27480694 ], [ -0.15404004, -4.59524635, -0.67483083 ], [ 0.80101199, -1.25823477, 0.26021044 ], [ 0.76527553, 2.03866143, 0.96100392 ], [ 0.1174094, 3.27064912, 1.25679982 ], [ -0.48342644, -0.36059617, -0.26463099 ], [ 0.16237529, -0.69059379, -0.14522096 ], [ 0.45130116, -0.35399786, 0.91125897 ], [ 0.01280688, -0.66687345, -0.61965302 ], [ 0.1198646, -0.06145045, -0.20465679 ], [ -0.20269421, 1.15615231, -1.06093768 ], [ 0.25593876, 0.84967431, -1.13614071 ], [ 0.18680613, 0.27172578, 0.08626418 ], [ -0.96045115, -0.60808731, 0.50723614 ], [ -0.29038346, -0.85897877, 1.08880066 ], [ 0.27470079, 0.74311508, 1.15179994 ], [ 0.0128921, -0.17289882, -0.09061914 ], [ -0.01433736, -0.29107065, -0.14248752 ], [ 1.4572407, -0.15177774, -0.38110509 ], [ -0.12777379, -0.07441668, 0.55577107 ], [ -1.22806377, -1.25848595, 0.2083771 ], [ -0.48180136, 1.33868405, -0.32404124 ], [ 0.34189342, -0.02270164, -0.65419016 ], [ -0.12796605, -0.5392601, -0.09270293 ] ]
null
[]
null
null
null
-17,660.528772
null
1.529235
4.647087
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:16:33
7380731156865843922955394161935181951066140818837694144968571069313496603150913043907191405445747545848454944536498980008397867941183106754753090744261213
PO_7380731156865843922955394
{"dihedrals": [155.07, 183.15, 61.45], "hash": "11699370136164722941129943261134136077314409144947606048408113982204606329598591550582060336675836819872558982015689836926207991146948622055961390272798827", "id": "MD_1169937013616472294112994"}
MD_1169937013616472294112994
null
[ "test_300K_659" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
9775160493418474123242646860504938564349317658245320810091153681535811500217780698835948052400442104030971520241585521669162687264649808608182413010718644
CO_9775160493418474123242646
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.15902248, 0.39030385, -2.22613568 ], [ -1.37452468, 1.18152904, -1.46210514 ], [ -2.40470341, 0.79043306, -3.54586635 ], [ -2.74842907, -0.38369468, -1.77924468 ], [ -0.80652013, 2.36266876, -1.98988234 ], [ -1.03076818, 0.99677003, -0.10358407 ], [ 0.13107121, 3.1227133, -1.30930531 ], [ -0.94401448, 2.7086286, -3.29213616 ], [ 0.35912111, 2.88849813, -0.3563355 ], [ 0.30926673, 4.01222278, -1.8165961 ], [ -1.7857244, 1.91491527, -3.98506769 ], [ -1.90867432, 2.27524977, -4.99736978 ], [ -3.16585983, 0.25143655, -4.16944854 ], [ -1.55289999, -0.17183891, 0.48193221 ], [ -2.9913541, -0.16284335, 1.03405434 ], [ -0.84122094, -0.38247213, 1.28783706 ], [ -1.53317092, -0.9212612, -0.30617592 ], [ -3.48450928, -1.3654983, 1.617669 ], [ -3.98971469, 0.76734439, 0.65193654 ], [ -4.80462469, -1.51641269, 1.98954551 ], [ -2.72270769, -2.14790272, 1.78474565 ], [ -5.72474514, -0.56195003, 1.66246749 ], [ -5.19106308, -2.43912081, 2.37057522 ], [ -5.28542475, 0.64114901, 1.08117495 ], [ -6.79103933, -0.60956421, 1.89214904 ], [ -5.95719283, 1.39457412, 0.77406194 ], [ -3.58726756, 1.69550924, 0.24596049 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12474351960151093810851692540451088300160936729537541681724833611596126740248437300338335621894798667238563786136811632465548420373393915008752774642695328
1
ORCA
DFT-ωB97X
null
[ [ -1.05222317, 0.15400594, -0.37276775 ], [ 1.26970578, 1.12552841, 2.274415 ], [ -1.28299485, -1.23553989, -0.25310031 ], [ -0.11101977, -0.67472861, 0.07491131 ], [ 1.8998951, 0.50438596, -1.47956124 ], [ -1.00475589, 0.42093861, -1.17760778 ], [ -1.12182829, 0.10821111, -1.10899906 ], [ -0.91677318, -0.94876794, 1.57429406 ], [ -0.01209271, 0.53625487, -0.03342468 ], [ 0.21348388, -1.0207262, 1.23751392 ], [ 0.76334437, 1.45997409, -1.15440806 ], [ -0.29457009, -0.15877443, -0.37137851 ], [ 0.99735642, 0.50995121, 0.55002479 ], [ -0.21925414, 0.15440904, 0.57157154 ], [ -1.60430316, -1.15839806, -1.00989898 ], [ -0.13599006, -0.41284053, -0.06171289 ], [ 0.32448455, -0.73488667, 0.28988771 ], [ 2.28096711, 0.81335912, -0.06150951 ], [ 2.73367947, 0.59038476, 1.22626152 ], [ -0.19465658, -0.80806015, -0.52020945 ], [ -0.60551852, 0.09421531, 0.15810401 ], [ -0.71864504, 2.37100186, -0.05547117 ], [ 0.17419175, -0.64569009, 0.48322198 ], [ -0.07304633, -1.48819196, -0.47514066 ], [ 0.21772623, -0.46454034, 0.11686235 ], [ -1.03878072, 0.85030226, -0.03984539 ], [ -0.48838217, 0.05822232, -0.38203274 ] ]
null
[]
null
null
null
-17,660.445595
null
1.431892
3.053731
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:04:50
10297315967465447522480394643344299115039915345162462496202770449762727420372097837994835518734199244945439475875555199488422423736656455625493177983768606
PO_1029731596746544752248039
{"dihedrals": [180.67, 276.42, 20.62], "hash": "13298002079346957419969189579390855891212334131969048839442907959201198488660280131556229280721346604616911241926343153157030842619682864489380286528761172", "id": "MD_1329800207934695741996918"}
MD_1329800207934695741996918
null
[ "test_300K_1565" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
4242804633984697207238466839949071311952466832472857526391094474884434355983035598712317555816191134578625791976481487544620868879639945955005424147918132
CO_4242804633984697207238466
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.96648354, 0.56735631, -0.5418131 ], [ 0.12441113, 1.17253947, -1.48910435 ], [ 2.32992958, 0.2948543, -0.91065631 ], [ 0.66632037, 0.20522738, 0.4464726 ], [ 0.65249519, 1.63768202, -2.70219214 ], [ -1.2033837, 1.59485584, -1.19144427 ], [ -0.17704264, 2.24529809, -3.61992536 ], [ 1.92951645, 1.49674924, -3.02880323 ], [ -0.88715226, 2.83359676, -3.22095878 ], [ 0.32919108, 2.77546845, -4.29041432 ], [ 2.72184025, 0.74297331, -2.14909097 ], [ 3.70175852, 0.56728346, -2.57784985 ], [ 3.0304046, -0.20315577, -0.28210916 ], [ -1.67358505, 1.7259402, 0.13878706 ], [ -2.48778584, 0.58023893, 0.65441926 ], [ -2.35186114, 2.5695205, 0.03079109 ], [ -0.85350882, 1.95543429, 0.86674944 ], [ -3.50731281, 0.0112312, -0.13353295 ], [ -2.19248683, -0.08468008, 1.82491418 ], [ -4.30184162, -1.05283315, 0.34249042 ], [ -3.72329636, 0.41472347, -1.12173784 ], [ -4.00826033, -1.65793054, 1.55686545 ], [ -4.99064556, -1.44988527, -0.33788942 ], [ -2.84144887, -1.20921105, 2.25781745 ], [ -4.61158535, -2.45880231, 1.92060368 ], [ -2.60566441, -1.65831153, 3.22823056 ], [ -1.40282479, 0.38547247, 2.39354115 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8522494650127882010511602590636118969981430673569559039073596938278999865312913855449305359063009033801389622165319697216830490106115696506680291595181958
1
ORCA
DFT-ωB97X
null
[ [ 0.80005738, -0.35158532, -0.87763989 ], [ -1.00834503, 0.13570418, 3.24047626 ], [ -1.76228687, 0.95367309, -0.97336566 ], [ -0.46204902, 0.33021436, -0.33477866 ], [ 0.56592768, 0.14520831, -0.50241281 ], [ 1.55447393, -0.79286615, -1.06763094 ], [ -0.50834843, 0.14472753, 0.26068998 ], [ 0.74053557, -1.82565454, 1.54624883 ], [ -0.47219704, -0.14180584, 0.38204685 ], [ 0.71579075, 0.20262403, -0.74711126 ], [ -0.9237716, 1.46884684, -1.76995945 ], [ 0.28082989, -0.0342048, 0.33238654 ], [ 0.28086095, -0.44649009, 0.59771054 ], [ 0.35795354, 0.4169519, 0.37106002 ], [ -0.92250069, -1.57885897, -1.65333408 ], [ 0.04862466, 0.4858567, 0.37418511 ], [ -0.42997169, 0.07921044, -0.61045021 ], [ -0.22758095, 0.18622373, 0.42073962 ], [ 1.09138448, 0.93536051, 0.38463958 ], [ 1.99670843, 0.98737793, 0.25208945 ], [ 0.06204964, 0.05144038, 0.0312378 ], [ 1.8748939, 0.98776625, 0.07971524 ], [ -1.47556694, -0.59782182, -0.69673025 ], [ -2.44315607, -0.82204017, 0.43537593 ], [ -0.26477067, -0.65301199, 0.3097032 ], [ 0.12426797, 0.06493453, -0.32424932 ], [ 0.40618623, -0.33178104, 0.5393576 ] ]
null
[]
null
null
null
-17,660.595179
null
1.333116
3.396448
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:40:08
6218133419193147244655599225358517029895188195142884217715209023925196129471673160449265844151190585922041232177388824240805147147449683725582327440218637
PO_6218133419193147244655599
{"dihedrals": [207.67, 260.85, 126.13], "hash": "618957190836560980392862783252344365661758957022092147361413303407110289800309974820211976496284050329448655468609709920210160747107122989746418546563322", "id": "MD_6189571908365609803928627"}
MD_6189571908365609803928627
null
[ "test_300K_221" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
1538645717975835665905835202920844072992812859640223206613084087984044439666823411599872608451798321624693421992472183240540422227568201175137180380191839
CO_1538645717975835665905835
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.10439196, 1.8057797, 0.94092649 ], [ -1.20098311, 1.46494024, 0.66131737 ], [ 0.51712243, 3.1254264, 0.71353575 ], [ 0.7715643, 1.04730967, 1.24719749 ], [ -2.06107248, 2.50981587, 0.2063398 ], [ -1.74495747, 0.22377533, 0.67119797 ], [ -3.38517236, 2.30883368, -0.16827798 ], [ -1.70691256, 3.74869174, -0.02292669 ], [ -3.90884217, 1.49433769, -0.02109688 ], [ -3.93319071, 3.08566577, -0.51446777 ], [ -0.4166262, 4.05069704, 0.16606287 ], [ -0.03605425, 5.04691762, -0.05274717 ], [ 1.57219444, 3.37298145, 0.73558428 ], [ -1.05682531, -0.80453462, 1.37082604 ], [ -1.8884649, -2.03685359, 1.29811473 ], [ -1.07125805, -0.48118947, 2.39655277 ], [ -0.04025817, -0.99038371, 1.03530508 ], [ -1.99352449, -2.95429216, 2.43757177 ], [ -2.44322511, -2.49351802, 0.09796186 ], [ -2.58352138, -4.21356353, 2.32023395 ], [ -1.48713945, -2.74813766, 3.44857787 ], [ -3.13674577, -4.63082643, 1.08811372 ], [ -2.64454259, -4.89297637, 3.23726352 ], [ -3.07149508, -3.77448973, -0.01907607 ], [ -3.72762701, -5.54594614, 1.04176905 ], [ -3.5281095, -4.06052001, -1.02697914 ], [ -2.47825682, -1.89704365, -0.83261969 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8625961613489762009982195037137812580336443636106154041773450434532271890389436226009861658572296033973383575923411083646344961881563693780875460470105995
1
ORCA
DFT-ωB97X
null
[ [ -0.9100764, 0.69640139, -0.40901054 ], [ -0.39771587, 0.84290508, -0.4070423 ], [ -0.85922905, 0.80728705, -1.23091546 ], [ 0.94753186, -0.69268707, 0.43486125 ], [ -2.12218946, -0.6568582, -0.73975468 ], [ -0.00073238, -0.3202653, -0.410531 ], [ 0.46684536, 0.24824459, 0.02051587 ], [ 1.69818214, 1.26104545, -0.01110183 ], [ -0.24252126, -1.44200998, 0.45518632 ], [ 0.64092847, 0.12245716, 0.18783916 ], [ 1.52337529, -1.26013515, 1.32280282 ], [ -0.45486153, 0.12291698, -0.15040639 ], [ 0.02093, 0.16065, 0.34106927 ], [ -1.376649, 0.58423147, 0.49000196 ], [ -0.37035319, -2.93875674, 0.84031758 ], [ 0.6736136, 0.09240864, 0.91564268 ], [ 0.2857468, 0.14498379, -0.35169501 ], [ 1.21289451, 0.83910051, 0.00950073 ], [ -0.76494813, -0.82838076, -0.67378644 ], [ -0.29448558, -0.42905766, 0.51664716 ], [ -0.83500811, 0.18745565, -1.67342871 ], [ -0.2809416, 0.72439015, 0.02486182 ], [ 0.10309293, 1.01590904, -1.40350345 ], [ -0.08276375, 0.40897222, -0.32977177 ], [ 0.35302568, -0.08451001, -0.10269674 ], [ 0.665634, 0.34336745, 1.58160874 ], [ 0.40067466, 0.04993423, 0.75278897 ] ]
null
[]
null
null
null
-17,660.455276
null
1.253864
3.078894
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:18:56
6755479217340192042945599268447281245711094802255308628016772325814982183361968050937139447410687194517548960016854114396710847828705629046695648387031149
PO_6755479217340192042945599
{"dihedrals": [193.2, 176.82, 47.84], "hash": "12763097621654234193852115645825733584112243041114000013284237996605792827940632909677866365641094048560679432403139460230416695728409290470338253514666798", "id": "MD_1276309762165423419385211"}
MD_1276309762165423419385211
null
[ "test_300K_569" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11176887517364559752482782411485260349659083118229262146239231637148226774482585164115329302693198702897895706317766262501310819999354711960909068036437841
CO_1117688751736455975248278
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.80178659, 1.31509921, -2.00784166 ], [ -1.14624364, 1.04380552, -0.80080775 ], [ -1.30982725, 2.35756745, -2.7879864 ], [ -2.59066988, 0.71264142, -2.43589748 ], [ -0.0048298, 1.81364913, -0.52211872 ], [ -1.43453969, -0.02166747, -0.00075548 ], [ 0.74493441, 1.56212833, 0.55416412 ], [ 0.51372458, 2.83776173, -1.22641619 ], [ 0.41628728, 0.85637019, 1.17614131 ], [ 1.54512818, 2.12032056, 0.8063908 ], [ -0.17775778, 3.06920568, -2.37848693 ], [ 0.19795528, 3.88218974, -2.93140366 ], [ -1.82525444, 2.70327621, -3.68790981 ], [ -2.40652597, -1.0157301, -0.24950435 ], [ -3.84980857, -0.63626275, -0.06806926 ], [ -2.12888325, -1.75376251, 0.45010301 ], [ -2.210526, -1.34763698, -1.27298508 ], [ -4.77061621, -0.99538007, -1.11017238 ], [ -4.31628718, 0.23386422, 0.91785074 ], [ -6.12212838, -0.64756517, -1.11263796 ], [ -4.41823146, -1.56479595, -1.9350649 ], [ -6.55799392, 0.11206485, -0.00975544 ], [ -6.79259743, -1.06812367, -1.82086941 ], [ -5.67242455, 0.55870476, 0.96478513 ], [ -7.61519157, 0.39035362, 0.20547638 ], [ -6.04951759, 1.2260408, 1.70489583 ], [ -3.56462415, 0.5096611, 1.75612527 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3658819801537141240974450350118088820848414927616149795090415089956068740001624262463770459423377536160092150646392460607683479620337553834480254962721042
1
ORCA
DFT-ωB97X
null
[ [ 0.81301262, 0.02921094, 0.42034251 ], [ -1.41001343, -0.5851468, -2.27075875 ], [ 0.58300155, 1.20869576, -0.31446899 ], [ -0.40416967, -0.16705935, 0.45241987 ], [ 1.47144447, 1.35272645, 0.27769228 ], [ 0.80494707, 0.83577565, 1.69311323 ], [ 0.22793719, -1.30940247, 1.83854207 ], [ -2.25602452, -0.70451135, -2.02547086 ], [ 0.0941503, -0.33469888, 0.55438946 ], [ -0.23343199, 0.07409435, -0.30640357 ], [ -0.31542981, -0.8679837, 1.51754644 ], [ 0.36134999, 1.02109148, -0.96946916 ], [ 0.12512763, -0.36938021, 0.09368647 ], [ 0.25619041, 1.21079603, -1.17017054 ], [ -1.47706779, 0.96573701, -1.95508158 ], [ 0.3252712, -1.33211496, 0.78759844 ], [ -0.34699244, -0.53039909, -0.10976721 ], [ 0.23316247, 0.494309, 1.11174365 ], [ 1.59790522, -0.62200819, 1.64146981 ], [ 0.97675972, 0.34096889, 2.2296586 ], [ 0.51070387, -0.64812006, -0.71657408 ], [ -0.92945803, 0.22064051, 0.21649738 ], [ -0.56019023, -0.0686045, -0.76619197 ], [ 0.58553009, -0.11714692, -0.7451616 ], [ 0.64672453, -0.34640649, -0.77998595 ], [ -0.18484746, 0.33281374, 0.77973983 ], [ -1.49559294, -0.08387686, -1.48493576 ] ]
null
[]
null
null
null
-17,660.445179
null
1.498071
3.112638
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:59:29
2767883425608603947081718364777493487645895829920010763301484277454082854192511936595340162569148476297327636333807537947222283264190267621470220720557120
PO_2767883425608603947081718
{"dihedrals": [190.5, 285.99, 324.12], "hash": "12747022073098854410355242080367885149073006515939765734798583901103382525763507992594097834203465331402037373564141322251210488673267969472749232165042475", "id": "MD_1274702207309885441035524"}
MD_1274702207309885441035524
null
[ "test_300K_1469" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6169646640538682967312646193643040273061193238409957401255916089881761415066069080285557969296076199111707376993489515254415662318947321614014496875393310
CO_6169646640538682967312646
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.19811956, -0.05738614, 2.01319858 ], [ -0.75013372, 0.76593187, 1.01996875 ], [ -1.21179171, 0.41242343, 3.3361618 ], [ -1.47020474, -1.08122898, 1.7355345 ], [ -0.29617885, 2.12662232, 1.37935353 ], [ -0.74909081, 0.52812131, -0.34022503 ], [ 0.0171579, 3.02265518, 0.40827958 ], [ -0.31938188, 2.55211911, 2.6476147 ], [ -0.00625158, 2.74274534, -0.5980004 ], [ 0.07125266, 3.98851187, 0.65572105 ], [ -0.74991532, 1.68293981, 3.60347451 ], [ -0.71865571, 2.03648871, 4.63358542 ], [ -1.51121747, -0.21466936, 4.15478541 ], [ -0.76045669, -0.805832, -0.90738601 ], [ -2.09855385, -1.50953564, -0.75831419 ], [ -0.06892444, -1.47472676, -0.37479183 ], [ -0.55726557, -0.70722314, -1.96145928 ], [ -2.28910515, -2.83374552, -0.69706651 ], [ -3.26706093, -0.70500855, -0.56001155 ], [ -3.55570473, -3.39369926, -0.59604034 ], [ -1.36421098, -3.40369786, -0.56926112 ], [ -4.66268217, -2.59575425, -0.54246472 ], [ -3.63572981, -4.44969031, -0.54267144 ], [ -4.49459276, -1.22513707, -0.40193008 ], [ -5.62211524, -3.0455243, -0.61217684 ], [ -5.32468948, -0.53510445, -0.18829842 ], [ -3.15487431, 0.35425945, -0.37765455 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6201897960486526252213749509243550564121681030385463404285010260910321299787488149534736891150509656198048205014902567742874153727751864270405280137950572
1
ORCA
DFT-ωB97X
null
[ [ 0.25893162, -0.62796908, -0.41527572 ], [ 0.69773528, 1.71252067, -0.32512147 ], [ 0.44809655, 0.28281161, 0.11768893 ], [ -0.21878109, 0.28068001, 0.34126759 ], [ -1.40681666, -1.25050301, 0.61898769 ], [ 0.33825821, -0.6220978, -0.57180226 ], [ 0.26762699, -0.90738677, -1.89836347 ], [ -0.01596149, -0.67150816, -0.19638697 ], [ -0.0708448, 0.40533055, 1.67849127 ], [ 0.10177902, 0.33993362, 0.12063894 ], [ 0.09243732, 0.18039048, -0.70796799 ], [ 0.0009641, 0.15837364, -0.11278092 ], [ -0.21792972, -0.34734395, 0.23372761 ], [ -0.95583877, -0.24697348, 1.95584643 ], [ -1.8506278, 3.63244601, 0.26164257 ], [ 0.66601514, 0.40428178, -0.33427697 ], [ 0.55967466, 0.27802951, -0.33741235 ], [ 1.53798674, -1.66613703, 0.56042365 ], [ 2.37318455, 0.81445445, 0.08170619 ], [ 0.42286661, -0.00980668, -0.23268455 ], [ -0.33781709, -0.6126341, -0.43985228 ], [ -0.12319259, -0.09568857, 0.06494665 ], [ -0.21625622, -1.03613437, -0.10544579 ], [ -1.77125582, 0.12138285, -0.18835466 ], [ -0.97271016, -0.31864833, 0.33548807 ], [ 0.14600913, -0.49312202, -0.19258681 ], [ 0.2464663, 0.29531819, -0.31254338 ] ]
null
[]
null
null
null
-17,660.609481
null
1.187295
4.085088
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:37:30
9540823985056707540639847018469253901334200276556318721544008974583903511122961955658293704203327697518507707149671578642746415404113547147867879610920566
PO_9540823985056707540639847
{"dihedrals": [161.0, 72.47, 22.03], "hash": "4874815501422669271943212710127608076336454728749825836199890015840870486166604581294200737398160338004689741258235338367957670512254979306653493396754332", "id": "MD_4874815501422669271943212"}
MD_4874815501422669271943212
null
[ "test_300K_1016" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
2405208394507566202009570335204875625069841340441845023248714263757048972058192472194162456164346024007550219587104596547148972531346520105838185689317777
CO_2405208394507566202009570
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.10621829, 0.5011274, -2.10853632 ], [ 0.40723755, 1.32956047, -1.23554049 ], [ 2.35092154, 0.97354249, -2.51548023 ], [ 0.67099185, -0.40180855, -2.58954226 ], [ 1.02779907, 2.50717274, -0.79789331 ], [ -0.89905542, 1.02044562, -0.92756138 ], [ 0.42015825, 3.33204587, 0.14709044 ], [ 2.266679, 2.89931041, -1.09572929 ], [ -0.57751463, 3.16734368, 0.27376369 ], [ 0.84143875, 4.26873694, 0.24620209 ], [ 2.94532682, 2.04947364, -1.87239991 ], [ 3.97130575, 2.32871616, -2.08290114 ], [ 3.01303762, 0.43507352, -3.23129472 ], [ -0.98257535, -0.11444801, -0.01548763 ], [ -2.43883459, -0.53311088, 0.06344234 ], [ -0.58873166, 0.08357843, 0.98667269 ], [ -0.3643899, -0.8888748, -0.46325936 ], [ -3.02138778, -1.03084732, -1.07964188 ], [ -3.20162471, -0.53023664, 1.24932475 ], [ -4.30883647, -1.64078649, -1.01456143 ], [ -2.57366345, -0.88255405, -2.06780112 ], [ -5.06598643, -1.61905535, 0.15241306 ], [ -4.72108196, -2.19108016, -1.90917802 ], [ -4.4922191, -1.05005659, 1.31378943 ], [ -6.15809671, -1.83381935, 0.11888096 ], [ -4.94100102, -1.19630728, 2.2522951 ], [ -2.73124089, 0.0444803, 2.07366684 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9497342881710116599510940533809415535494284439664681738590157718395666414923874070275858233186408829498746738499424636330290395793761238201281774929199285
1
ORCA
DFT-ωB97X
null
[ [ -0.05833089, 0.66189854, -0.86027749 ], [ -0.03892799, -0.96195331, -1.04404158 ], [ 1.95346512, -1.35009725, -0.26075351 ], [ 0.11593269, 0.70466543, 0.57445356 ], [ -0.28870144, 1.49321152, 1.89821897 ], [ 0.14776857, -0.01688969, 1.38096814 ], [ -0.35656515, -0.34763203, -0.43337122 ], [ 0.34041575, -1.14907232, -0.1843386 ], [ 0.39534255, 0.60147602, -0.01462988 ], [ -0.69712593, -0.94161612, -0.11948588 ], [ -0.64506371, 0.89308331, -0.66540331 ], [ 0.15397851, 0.00478672, -0.14042384 ], [ -0.79882362, 0.10316406, 0.53276435 ], [ -0.87903882, 0.77964631, -0.41893773 ], [ 0.01994629, -0.12557343, 0.15506976 ], [ 0.14473791, 0.4634675, 0.00710452 ], [ -0.02505109, -0.48432509, 0.08017204 ], [ -1.69835659, -0.92857972, -0.71272419 ], [ 1.02627253, 0.79850882, 0.11795773 ], [ 0.1170157, -0.11184142, -1.09772072 ], [ 0.29013678, -0.43244539, 0.33258634 ], [ -0.16312882, 0.76906235, 0.29175137 ], [ 0.40954045, 1.02270816, 0.80060143 ], [ 0.99351005, -0.49790545, -1.66817405 ], [ 1.00023701, -0.52173032, 0.20321227 ], [ -0.98334494, 0.42783055, 1.2329616 ], [ -0.47584092, -0.85384776, 0.01245991 ] ]
null
[]
null
null
null
-17,660.394901
null
1.161076
2.432337
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:16:44
5610487309395517229271072320990410851536077075976778843524166552811597196220772965630074182673774013390625698197483327780404362013263078477182540080438571
PO_5610487309395517229271072
{"dihedrals": [248.63, 190.06, 240.73], "hash": "9418616813539972474921880370107254340221962520882824515232647723978518850843736083066878213551675606801800987870017498321312749248445065098097515592319813", "id": "MD_9418616813539972474921880"}
MD_9418616813539972474921880
null
[ "test_300K_151" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
10852755775103284981288821256515490358607570571994996235381144083014866655486979898941341011478971683907185288033954717682039218541585029005468553428200094
CO_1085275577510328498128882
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.93774431, -0.07492158, -2.00540973 ], [ -1.35304667, 1.16398407, -1.5487257 ], [ -0.97393123, -0.29034024, -3.403776 ], [ -0.46991399, -0.68962249, -1.23245415 ], [ -1.60890466, 2.20287894, -2.42966309 ], [ -1.35664023, 1.56843837, -0.20786005 ], [ -1.90968793, 3.51242959, -2.00963101 ], [ -1.57190788, 2.03437065, -3.72548254 ], [ -1.98920264, 3.71726949, -1.0090864 ], [ -2.36609742, 4.13578432, -2.68520299 ], [ -1.28210729, 0.83606127, -4.11080726 ], [ -1.08608936, 0.83135416, -5.21447903 ], [ -0.6974899, -1.20296489, -3.81303619 ], [ -1.42166657, 0.69724003, 0.90559882 ], [ -2.8828759, 0.31690288, 1.17640508 ], [ -1.02943601, 1.28019988, 1.76638045 ], [ -0.79609034, -0.24904923, 0.85384091 ], [ -3.21332134, -0.01995442, 2.49264564 ], [ -3.93301868, 0.18330795, 0.23770934 ], [ -4.54092727, -0.42183427, 2.8164778 ], [ -2.4303224, 0.00284815, 3.30898463 ], [ -5.58058045, -0.52242183, 1.88839956 ], [ -4.77099302, -0.72792518, 3.81326118 ], [ -5.25199619, -0.29516794, 0.58769435 ], [ -6.5612121, -0.83670192, 2.21840455 ], [ -5.9282159, -0.38959866, -0.32722304 ], [ -3.71621395, 0.52941183, -0.79339836 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8862049070310727761103245506812342637877882857968179042667251069865245492205082431918365067389486706555184590596726484408209421345960408543215768333190190
1
ORCA
DFT-ωB97X
null
[ [ -0.01665879, 0.60329379, 0.13822837 ], [ 0.71889478, -0.38371214, 2.1207241 ], [ -0.11745162, 1.40632265, 3.01209195 ], [ -0.44033017, -0.63557734, -0.49780856 ], [ -1.37065734, 2.98568566, 0.71497503 ], [ 0.60857734, 0.06888887, -0.57806211 ], [ 0.12428304, -0.74817027, 0.43300987 ], [ -0.34032242, 1.29009391, 0.46862251 ], [ -0.09881903, -0.27912228, -0.84206195 ], [ 0.45988449, -0.66218631, 0.54676868 ], [ 1.1797053, -1.54384657, -4.72854574 ], [ -0.61046457, -0.58407258, 0.66963425 ], [ 0.55590118, -1.51435575, -1.01910875 ], [ -0.70650094, -0.50220026, -0.28167181 ], [ -0.80063964, -0.64098524, 0.51018189 ], [ -0.19354063, -0.24546385, -0.49998434 ], [ -0.46858813, 1.0081049, -0.3524389 ], [ -0.8023219, -0.58903566, 1.12582187 ], [ 0.0071318, 0.16479359, -0.01810557 ], [ 1.19734759, 0.30928065, -0.15869643 ], [ -0.96363667, 0.00063346, -0.92787035 ], [ 0.71218605, -0.38120887, 0.7347305 ], [ 0.03232156, 0.04071204, 0.87006108 ], [ 1.3635475, 1.40298321, -3.56433429 ], [ -0.17629145, -0.08060787, -0.08183984 ], [ 0.52229704, 0.07533296, 1.68599308 ], [ -0.37585439, -0.56558069, 0.51968548 ] ]
null
[]
null
null
null
-17,660.101348
null
1.500797
5.112173
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:17:39
10477965814455629382282159576077353012689347535868840415581360192321546702579147098891077584841350962137312406560864356337266055842970672623493280584035547
PO_1047796581445562938228215
{"dihedrals": [165.24, 276.94, 31.37], "hash": "11137428717336356404431148943060653944684307871572993708627590511041984784366770460206818023199547950664992941898585529619213201884914727424159098413974845", "id": "MD_1113742871733635640443114"}
MD_1113742871733635640443114
null
[ "test_300K_1668" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11495826537691639868171055763191791873797807207471284088954909656073189893614133763624934317193419464186315035328404330582425623582715262776293208006077480
CO_1149582653769163986817105
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.75071739, 0.15801532, 1.92207172 ], [ -0.59763187, 0.63404973, 0.63344098 ], [ -0.16365109, 0.84591783, 2.98516402 ], [ -1.3832782, -0.65957079, 2.22209753 ], [ 0.11222174, 1.91509394, 0.48682616 ], [ -1.11472749, 0.16387265, -0.56027772 ], [ 0.24800139, 2.43345809, -0.75103967 ], [ 0.72777459, 2.52695826, 1.47784133 ], [ -0.30444675, 2.03915392, -1.54636449 ], [ 0.80670219, 3.27308208, -0.87531518 ], [ 0.59860633, 1.92665441, 2.6890134 ], [ 1.00768186, 2.55052468, 3.46288086 ], [ -0.39672616, 0.63977457, 3.96546172 ], [ -1.40209197, -1.18487493, -0.77163826 ], [ -2.72325647, -1.52290475, -0.17668453 ], [ -0.68261397, -1.88432857, -0.25330229 ], [ -1.43845298, -1.39540374, -1.83878325 ], [ -3.0731348, -2.88369575, 0.03846946 ], [ -3.65723366, -0.54512773, 0.25625109 ], [ -4.32458352, -3.21034089, 0.48354356 ], [ -2.40059629, -3.68073631, -0.23459602 ], [ -5.2783576, -2.2160572, 0.69852092 ], [ -4.66723325, -4.22349768, 0.55480252 ], [ -4.95224839, -0.87117669, 0.54729576 ], [ -6.29378769, -2.55020035, 0.88284373 ], [ -5.73092696, -0.16192514, 0.73629182 ], [ -3.37530932, 0.47665397, 0.14151846 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3491409698219657612608265994705091474913622619272412409791282590205350817071511170815329401337420685973824043721902357428115279236314127660024326917812754
1
ORCA
DFT-ωB97X
null
[ [ -0.55802804, -0.13998713, -0.57171492 ], [ 0.39786547, 1.14003733, 0.15373188 ], [ 0.53977632, 0.54873289, -2.08870511 ], [ -0.24489312, -0.59217206, -0.57050059 ], [ -0.05848466, -1.76254229, -0.24845329 ], [ 0.83745974, 0.81612461, -0.15147862 ], [ -0.82384811, -0.11453858, -2.06832365 ], [ -0.20828023, -0.90585246, 0.53003218 ], [ 0.96791943, 0.66483077, 1.31246053 ], [ -0.3528229, -0.3503053, 0.10320052 ], [ 0.09181712, 2.07449819, -0.18012471 ], [ 0.41402573, -0.05361325, 0.63825383 ], [ -0.28272203, -0.88257167, 2.25906585 ], [ 0.15207801, -0.93777901, 1.79330759 ], [ -1.9738421, -1.05910525, 1.53573832 ], [ 0.01116685, 0.8260831, -0.7384192 ], [ 0.35490937, 0.25329748, -0.25537012 ], [ 0.73973661, 1.25598619, -0.72428867 ], [ 1.45680166, -0.39836616, -1.75226655 ], [ -1.20034895, 0.50649682, 0.02553145 ], [ 0.45491348, -0.19046048, -0.06848573 ], [ -0.08848908, -0.36677139, -0.36490136 ], [ 0.17159707, -0.67003262, 0.15447484 ], [ -0.67127475, -1.47451251, 0.96759841 ], [ -0.15450981, 0.25220295, 0.25661577 ], [ -0.1670817, 0.75348798, 0.05449527 ], [ 0.19455862, 0.80683186, -0.00147394 ] ]
null
[]
null
null
null
-17,660.547565
null
1.338735
2.715925
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:19:03
1507674374486868753498741700281043804501673432851330939541268736040299601008139738220223262781235674766143771471897350289912943268776270526391160457829353
PO_1507674374486868753498741
{"dihedrals": [157.2, 81.35, 13.17], "hash": "488989560939833567875045498204910162288835138600992690007374144862243144254455790372882774586647939698286023172350092724899918322118027709267311378866078", "id": "MD_4889895609398335678750454"}
MD_4889895609398335678750454
null
[ "test_300K_1101" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5912809272778758026313568275753645464745831778199380405842288740577301476201228845202820617289853240932100495532854022866368934471397428975044629266803142
CO_5912809272778758026313568
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.70220436, 1.89857695, -2.82651749 ], [ -1.87129182, 1.67848424, -1.75437197 ], [ -3.57838898, 2.91147773, -2.74637949 ], [ -2.62902558, 1.22573222, -3.67208193 ], [ -1.84675124, 2.61710758, -0.65345312 ], [ -0.97878193, 0.59530871, -1.72907652 ], [ -0.88623249, 2.54123231, 0.29928223 ], [ -2.84446772, 3.49816977, -0.52182042 ], [ -0.17632283, 1.83976891, 0.06843619 ], [ -1.1101454, 2.47979662, 1.27835897 ], [ -3.65233088, 3.63560862, -1.55842123 ], [ -4.31755866, 4.48602894, -1.56025664 ], [ -4.18858345, 3.19942559, -3.56283606 ], [ -1.63064805, -0.69491903, -1.58478521 ], [ -2.27250334, -0.89633154, -0.23559173 ], [ -0.96044137, -1.54923644, -1.75813254 ], [ -2.46383459, -0.81369364, -2.35582826 ], [ -3.65303674, -1.03724281, -0.04563716 ], [ -1.49690431, -0.91359819, 0.94238538 ], [ -4.26719089, -1.20111885, 1.23438459 ], [ -4.21873023, -1.03596762, -0.95403966 ], [ -3.4076709, -1.21209271, 2.35288985 ], [ -5.30624141, -1.33339963, 1.26534748 ], [ -1.99017049, -1.06580555, 2.22587147 ], [ -3.78590949, -1.25084611, 3.39427836 ], [ -1.43373093, -1.09534622, 3.17442937 ], [ -0.41202089, -0.8193149, 0.82803022 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2785395958138357149952230699126291823762423545903683700275619533202873095752401274492083844178678638116287024986773123049945062287460240692434378792834824
1
ORCA
DFT-ωB97X
null
[ [ 1.49447415, -1.97387379, 0.01177826 ], [ 1.18746271, 0.13129556, 1.254408 ], [ -1.15705381, 1.80040591, 0.83090154 ], [ -0.05590405, -0.02882693, -0.23228074 ], [ -1.84453974, -1.49618257, -1.06915066 ], [ -0.30488848, -0.63221532, 0.00166766 ], [ 1.96395411, -0.87911581, 0.26002028 ], [ 0.8678125, 0.16152678, 0.15729925 ], [ -0.43018161, 0.28291775, 0.0825171 ], [ -0.57235395, 0.41466638, 0.07408258 ], [ -0.03357359, 0.42099843, -1.06488642 ], [ -0.50860343, 0.1121486, 0.49435389 ], [ -0.71861765, 0.15893077, -0.7691444 ], [ -1.69395828, 0.07448807, -0.64193333 ], [ -0.62666155, 0.17822321, 1.93396195 ], [ 0.60910246, 0.77134018, -0.17298491 ], [ 1.00610616, 0.33526644, 0.63219358 ], [ 0.3807673, -0.13696479, 0.57085518 ], [ 1.6002057, 0.0525226, -0.23567625 ], [ 3.42478741, 0.24517711, -0.76317329 ], [ -0.85852924, 0.01958484, -0.37790697 ], [ 0.07056174, 0.38668731, 0.31037911 ], [ -1.47691477, -0.10119625, 0.40303123 ], [ -2.41300776, -0.2348271, -0.09379071 ], [ -0.12022668, -0.21517162, -0.76604417 ], [ 0.27586781, 0.11179322, -0.78856436 ], [ -0.06608745, 0.040401, -0.04191339 ] ]
null
[]
null
null
null
-17,660.440961
null
1.345643
3.517345
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:22:26
2693425359580757304217039103243630085222965261057344352686331091740291934367024664014940463980490942180573005014725880774509819856844820714559906688768033
PO_2693425359580757304217039
{"dihedrals": [113.17, 291.78, 297.1], "hash": "3210669475137645803237272993242495787974954181539239941205061621462842747062081974889405554161544646849755150957666132443865250419593786310604669874711224", "id": "MD_3210669475137645803237272"}
MD_3210669475137645803237272
null
[ "test_300K_913" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
13360675575067584554293131360323205268748254427449961372032077313181826431127118980002868634673469263631693553419378392787292743161393586835116306241270722
CO_1336067557506758455429313
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.15189793, -0.35582144, 2.14544525 ], [ -0.87394222, 0.71810799, 1.30956209 ], [ -1.07683589, -0.20466094, 3.48044093 ], [ -1.34044274, -1.27857206, 1.59577994 ], [ -0.51082052, 1.96842973, 1.86206721 ], [ -1.00745829, 0.77709121, -0.07429056 ], [ -0.20328902, 3.08620523, 1.08131585 ], [ -0.32640799, 2.04195442, 3.19049636 ], [ -0.50679845, 3.30228395, 0.14745175 ], [ 0.10943975, 3.81938829, 1.72617424 ], [ -0.66438832, 1.04165337, 4.00685916 ], [ -0.31457257, 1.01518594, 5.05924822 ], [ -1.21881082, -1.02586687, 4.15519619 ], [ -0.76380254, -0.43729318, -0.82108416 ], [ -2.04990393, -1.17479756, -0.95040705 ], [ 0.12182976, -1.00788083, -0.44425984 ], [ -0.37268175, -0.11474956, -1.84949171 ], [ -2.15177191, -2.18403419, -1.88809336 ], [ -3.21485815, -0.75219663, -0.2228561 ], [ -3.39146368, -2.85789415, -1.94133118 ], [ -1.27138687, -2.38462603, -2.46575748 ], [ -4.51368729, -2.42041242, -1.31332112 ], [ -3.55685021, -3.72482081, -2.52905519 ], [ -4.4545778, -1.32930561, -0.43533605 ], [ -5.43659814, -2.98009186, -1.25046315 ], [ -5.37591945, -1.00035171, -0.00496528 ], [ -3.09095547, 0.0578417, 0.44259439 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9977882463644659324693649342507439515199528278595971746036299000171608859726764859258024972438631736483953459301253366294127174140508483559474188112795048
1
ORCA
DFT-ωB97X
null
[ [ 0.13209025, -0.1637249, -3.28322297 ], [ -0.11107634, 1.51037634, -0.77865586 ], [ 0.44851867, 1.02586646, 2.46554879 ], [ -0.25324263, -0.24643013, 0.67165118 ], [ -0.07343386, -0.73874427, -0.06447871 ], [ 1.04949744, -1.01364982, 0.21722438 ], [ 0.57631126, -0.31690163, 2.34440369 ], [ -0.19042132, 1.17400371, 0.28497756 ], [ -0.20080891, -0.41898254, 0.16595442 ], [ -0.30616056, 0.00499416, -0.9502445 ], [ 0.98887277, -1.67281006, -1.09428313 ], [ -0.57718983, 0.8134698, -0.51896395 ], [ -0.21361396, -0.44130844, 0.269976 ], [ 1.04787253, 1.51180223, -0.66517135 ], [ -1.42187985, 0.05398161, 0.13297352 ], [ -0.83874363, 0.16086981, 0.43921823 ], [ -0.83177075, -0.1256822, 1.19431268 ], [ -1.32745859, 0.05302677, 1.1652809 ], [ 0.64068588, -0.59413236, -1.13252076 ], [ 0.89930336, -0.20606096, -1.127954 ], [ 0.20037574, -0.69836874, -0.53268656 ], [ -0.62295276, 0.65910491, 1.9516613 ], [ 0.41833636, -0.89083634, -0.87309131 ], [ 1.11855785, -0.4333402, -0.85639298 ], [ -0.15389284, -0.30832213, -0.78060019 ], [ -0.2922279, 0.44331524, 0.66994577 ], [ -0.10554839, 0.85848367, 0.68513786 ] ]
null
[]
null
null
null
-17,660.176267
null
1.439224
3.289955
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:26:41
6253567236744685703889557831595083121080257533517661066255675941144504671228572166345163370562565936994484180436134596032794292650463924325448180930072953
PO_6253567236744685703889557
{"dihedrals": [152.21, 90.18, 351.13], "hash": "12811735991426091866148719113219490804279107965612811002889202526465756672185480084692606721651923741989490854480389202785717693896020206436466669838634797", "id": "MD_1281173599142609186614871"}
MD_1281173599142609186614871
null
[ "test_300K_1027" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
7658822762205175329943783696340774263039500034849193289061689107966811393590052961700589020535921466358368305115155077454773869989675326389279723784123616
CO_7658822762205175329943783
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.11495252, 0.37571329, 1.99022687 ], [ -0.90777071, 1.00209395, 0.78523244 ], [ -1.11391737, 1.14398618, 3.17407577 ], [ -1.24950289, -0.66347428, 1.93572813 ], [ -0.65439478, 2.37874003, 0.81948896 ], [ -0.77239353, 0.3414881, -0.41368498 ], [ -0.45370147, 3.05275676, -0.37414651 ], [ -0.54555199, 3.11117505, 1.96745325 ], [ -0.40238418, 2.40251653, -1.1400661 ], [ 0.01941445, 3.96595375, -0.28396745 ], [ -0.7679928, 2.46620186, 3.12448967 ], [ -0.63482786, 2.99726715, 4.05419026 ], [ -1.3642692, 0.81923306, 4.13321972 ], [ -0.66484449, -1.09803092, -0.33841565 ], [ -1.95419471, -1.7659682, -0.2459092 ], [ 0.1113935, -1.28897121, 0.38693187 ], [ -0.23175166, -1.35682168, -1.36524892 ], [ -2.05281539, -3.21712369, -0.08713714 ], [ -3.2057323, -1.07312452, -0.24274704 ], [ -3.2510423, -3.88751354, -0.05270516 ], [ -1.15839029, -3.78754359, -0.1256907 ], [ -4.43951898, -3.09669968, -0.14139047 ], [ -3.31061433, -4.91692275, 0.14964769 ], [ -4.46367948, -1.73081178, -0.17515963 ], [ -5.35736723, -3.67282742, -0.3074695 ], [ -5.40300448, -1.19118376, -0.06994078 ], [ -3.18450011, 0.01987408, -0.43032569 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6276966900674488454656811173481404911657157136579510557965067652920951537980035968894240845691644197923321037462378900327870088756332963052774476883547920
1
ORCA
DFT-ωB97X
null
[ [ -0.08954547, 1.38927513, 0.41755664 ], [ 0.49097043, -0.45504042, 0.60965792 ], [ 0.23265315, -0.10425307, -1.18294457 ], [ -0.46137498, -1.41875328, 0.63326183 ], [ 0.54412609, 2.32103066, 0.52793399 ], [ -0.26430481, -0.05389314, 0.02842491 ], [ -0.27908623, -0.01433085, 1.3378705 ], [ -0.05456209, -0.91546815, -1.12687348 ], [ 0.5195739, 0.62129653, -0.62186335 ], [ -0.36393589, -1.12707187, -0.5645271 ], [ 0.04171448, 0.16564756, -1.24480749 ], [ -0.07065971, 0.52586586, 0.11265865 ], [ -0.29573267, -1.38658417, 1.38561568 ], [ 1.55328571, 1.8172289, -2.93231481 ], [ -4.11194813, -2.47282899, 1.18753322 ], [ 0.06190135, -0.72557077, 0.62153668 ], [ -0.26808456, 0.26076426, 1.26633636 ], [ 0.33010607, 2.20718959, -0.56772158 ], [ 1.00611769, 0.43321219, -0.50511187 ], [ -0.95382644, 3.11431722, -0.0560929 ], [ 1.04006989, -0.50722068, 0.29949267 ], [ -0.27536125, -2.35169416, -0.22201154 ], [ -0.0416193, -1.42516933, -0.17795887 ], [ 1.63055698, 0.35067849, 0.15880141 ], [ -0.07501122, 0.30142788, 0.60531524 ], [ 0.16271946, 0.10787012, -0.46244734 ], [ -0.00874244, -0.65792551, 0.47267924 ] ]
null
[]
null
null
null
-17,660.317555
null
1.603173
4.942999
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:18:10
840491638466686185682834954714938683186524008925266862204989769486536765034502974722880378580574833117408783648217295739484865132691018851468413858581819
PO_8404916384666861856828349
{"dihedrals": [162.92, 83.33, 0.58], "hash": "10011384948344875756064628017989559605293996248824740255445083689239252473643872305055174108459118767139465496493723701153729643534172180012978958335831879", "id": "MD_1001138494834487575606462"}
MD_1001138494834487575606462
null
[ "test_300K_1078" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
11950291258238350574442313063040504554413892902295679454553435691102011248000597055006953674606149988387955452829437888158273237731495744024347251565858470
CO_1195029125823835057444231
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.68930231, -0.12047905, -1.14024029 ], [ 0.58783065, 0.67768655, -1.38994418 ], [ 2.94857372, 0.36531801, -1.57030746 ], [ 1.61585161, -1.18739793, -0.8803831 ], [ 0.84215946, 2.0299519, -1.80666143 ], [ -0.6450795, 0.18536505, -1.17203642 ], [ -0.25529848, 2.87458583, -2.04128296 ], [ 2.04068791, 2.51082251, -2.09877549 ], [ -1.11640179, 2.4003859, -2.22225621 ], [ 0.01745364, 3.67484856, -2.63823793 ], [ 3.09263645, 1.67441403, -2.03464341 ], [ 4.04067509, 2.18471934, -2.27443261 ], [ 3.8853387, -0.17923817, -1.54542697 ], [ -1.2736357, 0.85150295, -0.03673557 ], [ -2.54144989, 0.13410798, 0.29711373 ], [ -1.3513669, 1.97182645, -0.13507541 ], [ -0.5989592, 0.76083657, 0.73975162 ], [ -3.51864424, -0.21388792, -0.61389218 ], [ -2.8557946, -0.1784254, 1.63104639 ], [ -4.73446007, -0.82233958, -0.2960408 ], [ -3.33328491, 0.08337252, -1.66809243 ], [ -5.03707456, -1.08104801, 1.03266329 ], [ -5.43632007, -1.09488518, -1.09247542 ], [ -4.11323922, -0.67429518, 2.00174383 ], [ -5.97837301, -1.48290274, 1.18048335 ], [ -4.29664816, -0.74487452, 3.09102756 ], [ -2.16953877, 0.10611458, 2.39608125 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12436615588936557884879535903415184427640397855021615187529042904696152511259879760003947470853408170569922428828940613803353299218416751270768231594368678
1
ORCA
DFT-ωB97X
null
[ [ 1.13966455, -0.24925217, -1.53630456 ], [ 1.77398877, 0.5975966, 0.30703295 ], [ 0.80211341, 0.86877, -0.0471706 ], [ -0.3148744, 0.59362621, 0.20816653 ], [ -1.21903941, -0.36362734, -0.71817787 ], [ -1.52374007, 1.02404517, 0.42607015 ], [ 1.60096998, 0.66164355, 0.1884944 ], [ -0.09655687, -0.15215103, -0.11707183 ], [ -0.41192849, -0.02474902, -0.45121827 ], [ -0.60666639, -0.86590941, 0.47794961 ], [ -0.85160163, 0.30850118, 0.86710084 ], [ -0.21482031, -0.79559443, -0.00674587 ], [ -0.22412046, -0.63398188, 0.28869816 ], [ -0.83564394, 0.16041326, -1.5740996 ], [ -0.92677966, -0.42147321, 1.24957213 ], [ -0.38902493, -0.98079541, -0.59286139 ], [ 1.56231339, -0.48723907, 2.19033787 ], [ 0.00066243, 0.67694879, -2.31308591 ], [ -0.76797349, 0.48797692, -0.54479139 ], [ 0.64320631, -0.02127261, -0.16991706 ], [ -0.1473, -0.42927468, 0.53189174 ], [ 1.84097728, 1.30927088, -0.66945477 ], [ 0.21916191, 0.15295347, 0.23008621 ], [ 0.41440248, -0.37591326, 0.67432617 ], [ -1.86299707, -0.90724078, 1.11754627 ], [ -0.15594713, -0.23579541, -0.70773475 ], [ 0.55155373, 0.10252368, 0.69136084 ] ]
null
[]
null
null
null
-17,660.467187
null
1.310009
2.734192
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:39:48
9045337181688525967385030807278578723949248024915266059570221803632504677583960790854269611094789694343128909824981820108359788513073474760274531174466456
PO_9045337181688525967385030
{"dihedrals": [294.53, 188.65, 134.39], "hash": "10256872032106153248263502665576829695466463041988797826204760936100488884313624091331714632226356716060152992140786432909291316667495212277992317740055131", "id": "MD_1025687203210615324826350"}
MD_1025687203210615324826350
null
[ "test_300K_190" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3229767368039247246788678953548779584793261808066827517403086306835112985604165778480569326692011381781351699903897937988019247038134355242855685054473612
CO_3229767368039247246788678
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 0.32537905, 1.60643586, 0.9457598 ], [ -1.00136474, 1.42159539, 0.80309047 ], [ 0.78592847, 2.86633811, 1.15908405 ], [ 0.98962371, 0.74111039, 1.09631098 ], [ -1.86695093, 2.55081812, 0.76572745 ], [ -1.65409592, 0.21896932, 0.84957342 ], [ -3.21875601, 2.19266397, 0.61719941 ], [ -1.42077305, 3.81758262, 0.81415963 ], [ -3.46554926, 1.25091857, 0.96604678 ], [ -3.88180122, 2.90661638, 0.78994644 ], [ -0.08862589, 3.9272226, 0.99265697 ], [ 0.31399971, 4.91612677, 1.03972033 ], [ 1.8162858, 3.11186702, 1.33021076 ], [ -0.98319016, -0.99080533, 0.68587236 ], [ -1.93499742, -2.15726445, 0.65718463 ], [ -0.21366455, -1.03606682, 1.46560927 ], [ -0.46218201, -0.95479079, -0.31599742 ], [ -1.6167548, -3.3416957, 1.31292538 ], [ -3.12446791, -2.03663533, -0.09950324 ], [ -2.5338609, -4.38169357, 1.28092968 ], [ -0.7367168, -3.43484323, 1.96557616 ], [ -3.77844615, -4.25337846, 0.6972651 ], [ -2.34945333, -5.22444202, 1.93788386 ], [ -4.03594237, -3.07220757, 0.02465932 ], [ -4.5751668, -4.92953379, 0.7665428 ], [ -4.9865649, -3.05963859, -0.48508542 ], [ -3.27571381, -1.19722905, -0.73855968 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4048953928794581721034353610828935243676455362341037937185234174575455586493014568381525656545539258590048513746259917643184931066052541651461219467680804
1
ORCA
DFT-ωB97X
null
[ [ 1.21712687, -2.35807016, 0.93999501 ], [ -1.36742521, -0.3546945, 0.19635182 ], [ 0.26460403, 2.3895838, -0.71617708 ], [ -0.21215458, 0.34801579, -0.30396949 ], [ -0.8211039, -0.58298265, -0.26812994 ], [ -1.17576908, 0.55259034, -0.21590932 ], [ 1.13602327, -0.431974, 0.15722656 ], [ -0.2575286, -1.33599139, -0.06661788 ], [ 0.33974725, 1.08680415, -0.35728716 ], [ -0.61006665, 0.76229229, 0.24309459 ], [ -0.2600403, -0.42603436, 0.27299809 ], [ 0.02202696, 0.80878112, 0.07836115 ], [ 0.52712033, -0.18367481, 0.07106545 ], [ 1.4176461, 0.21288721, -1.29471885 ], [ 0.07929551, 0.7079118, -0.32253169 ], [ 0.06190473, -0.64533821, 0.0594477 ], [ -0.08223484, -0.06379419, 0.78320143 ], [ -0.28058076, 0.37402906, 0.24084474 ], [ 0.92550287, -1.28051044, 1.30082423 ], [ -0.2101557, -0.81907118, 1.32575368 ], [ -0.18389116, 0.14814119, -0.47788413 ], [ 1.31358321, 1.6303251, -0.09318415 ], [ 0.19500551, -0.3836142, -0.20903324 ], [ -0.60922668, 0.00717777, -1.10828048 ], [ -0.77820438, -1.43213524, 0.23639451 ], [ -0.32883218, 0.51092142, -0.27646059 ], [ -0.32237265, 0.75842429, -0.19537495 ] ]
null
[]
null
null
null
-17,660.647045
null
1.191942
2.815223
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:28:41
9869572298043841390886109987535738801931231996959945928622877927788128958257541968725248101393608585041704524709294711392535194981355767293212796423396609
PO_9869572298043841390886109
{"dihedrals": [170.03, 185.03, 43.54], "hash": "4867224637561306265855879906490490614294223353183928866401803377160362260736235377264490613190464447415480806457601458138153251019645114731023472524211828", "id": "MD_4867224637561306265855879"}
MD_4867224637561306265855879
null
[ "test_300K_549" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
3180600937500717361972225728546402474214051174419648783585763968144353143935976819228079765606552711227617337914257378673000231255887924629457075309711537
CO_3180600937500717361972225
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -2.92281813, 1.23098312, -2.71530881 ], [ -1.84571095, 1.20601428, -1.81365313 ], [ -3.40154752, 2.4779018, -3.11121006 ], [ -3.23613291, 0.26612892, -3.20426975 ], [ -1.30321022, 2.4412466, -1.3856979 ], [ -1.10122895, 0.15468545, -1.21570248 ], [ -0.07999037, 2.45924903, -0.65307647 ], [ -1.80620628, 3.64285764, -1.76089985 ], [ 0.4772488, 1.59099459, -0.54580349 ], [ 0.28169259, 3.40792197, -0.47908259 ], [ -2.86378691, 3.59904006, -2.56835188 ], [ -3.12800898, 4.5409049, -2.97741387 ], [ -4.28551315, 2.49079614, -3.7601866 ], [ -1.86583507, -1.05701748, -0.87697294 ], [ -2.6318361, -0.86744854, 0.41042829 ], [ -1.0977876, -1.80422349, -0.66154686 ], [ -2.53162553, -1.2979328, -1.71854029 ], [ -3.98081688, -0.46957994, 0.39195142 ], [ -2.03720551, -1.02166426, 1.67067715 ], [ -4.65233804, -0.23339652, 1.56047173 ], [ -4.49398471, -0.3488966, -0.53093878 ], [ -4.04750767, -0.34020855, 2.78640914 ], [ -5.68652041, 0.10345103, 1.60477595 ], [ -2.75488364, -0.81807789, 2.79408412 ], [ -4.55883105, -0.20263763, 3.75146419 ], [ -2.30305296, -0.92280165, 3.78539708 ], [ -1.03006217, -1.46420058, 1.82713507 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1031769263461401278559023382388127948255755566462520651094643881762949767215627375688686900891275690042427411156675717044787748066092441543057538812326929
1
ORCA
DFT-ωB97X
null
[ [ 1.46898999, -1.89628491, 0.37762907 ], [ 0.65139419, -0.1633521, 0.98559144 ], [ -1.51625591, -1.52356549, -0.41135072 ], [ -0.06060533, 1.11573301, 0.66814763 ], [ 1.76677326, 1.27347574, 0.31564606 ], [ -1.82935108, -0.52315783, -1.11492515 ], [ -1.57677595, 0.03392735, -0.61776809 ], [ 0.76487012, -1.52330592, 0.68671482 ], [ -0.79687932, 1.33920422, -0.13361278 ], [ -0.05906726, -1.14076736, -0.17231911 ], [ 0.95524648, 0.67828318, -0.23130477 ], [ -0.74006406, 1.10343292, -0.02176508 ], [ 0.47500576, 0.31461213, -0.00090722 ], [ 0.51171284, 1.15694812, 0.45378023 ], [ -0.67510514, 0.43117224, -0.01917344 ], [ -0.00158264, -0.16973713, -0.65668361 ], [ 0.28393592, -0.33542071, 0.2039406 ], [ 1.28630408, -0.3736461, -0.16769177 ], [ 1.55971309, -1.32198874, -1.40785946 ], [ -1.73617006, 0.94141522, 0.94889412 ], [ -0.36234932, 0.09559152, -0.90815625 ], [ 0.06970797, -0.71130353, 0.61222111 ], [ -0.09668715, -0.07182706, -0.62339941 ], [ -0.12353911, 0.80870217, 2.78156947 ], [ 0.00570834, 0.16803238, -0.62250618 ], [ 0.22526377, -0.25254676, -0.30411786 ], [ -0.45019348, 0.54637345, -0.62059365 ] ]
null
[]
null
null
null
-17,660.389284
null
1.395974
2.899377
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:31:38
7371974033751119431089948779899237050071510362397458972083374055634044169295643625581776389641598931905854980940768169978962433636572720908167259060952490
PO_7371974033751119431089948
{"dihedrals": [146.2, 280.57, 278.35], "hash": "5081672855490547960675411827353939326193448749961941519805508637798106169682532412865332637662145253202695565898081821785577635440698976992344053702503157", "id": "MD_5081672855490547960675411"}
MD_5081672855490547960675411
null
[ "test_300K_973" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
6719086452483274856817294374461620709496180737804812284207451341945678842626012421485760288548644835522070668656956665422607861349229333929035302007470962
CO_6719086452483274856817294
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -1.97680056, 2.20325995, 2.02703806 ], [ -2.05859348, 1.47974051, 0.82514848 ], [ -2.076711, 3.5992667, 2.00212938 ], [ -1.80972647, 1.65737006, 2.96457772 ], [ -2.26536219, 2.22269329, -0.33385462 ], [ -1.95957342, 0.13473531, 0.64604835 ], [ -2.319316, 1.58442019, -1.57118915 ], [ -2.27748288, 3.50791665, -0.35294159 ], [ -2.79139517, 0.66911456, -1.49424663 ], [ -2.68393714, 2.16384864, -2.36004272 ], [ -2.23584254, 4.23475265, 0.79033542 ], [ -2.42454353, 5.33027986, 0.61268618 ], [ -2.06741132, 4.18962783, 2.93372005 ], [ -1.48804405, -0.5839286, 1.79374796 ], [ -1.39548295, -2.02258337, 1.36299038 ], [ -2.26662813, -0.37434328, 2.54655683 ], [ -0.43951808, -0.33682766, 2.19055311 ], [ -0.22144806, -2.68485966, 1.75197038 ], [ -2.37838101, -2.60171797, 0.63040444 ], [ -0.10660834, -4.03619254, 1.51914445 ], [ 0.59698757, -2.12699417, 2.24812218 ], [ -1.09394653, -4.62902742, 0.65570326 ], [ 0.70741434, -4.62110342, 2.005119 ], [ -2.2288118, -3.97531699, 0.21882242 ], [ -0.99225856, -5.66472593, 0.29576707 ], [ -3.09181684, -4.39527177, -0.40291174 ], [ -3.2088339, -2.02707234, 0.25966169 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7626078903344894299014453475025400311408010835312276349144857174775562966990514630504370350722278968704485945699084292714330996053386159711830128704458168
1
ORCA
DFT-ωB97X
null
[ [ 0.23005249, -1.22911563, -0.44717932 ], [ 0.03073166, 0.48065922, 1.37804785 ], [ -0.20470247, 0.90677997, 0.77600702 ], [ -0.06379519, 0.40707799, -0.25898663 ], [ 0.41703017, -0.82654165, -1.60771969 ], [ 0.913623, 0.40241392, 0.65270106 ], [ -0.97679396, -0.84313015, -0.59892845 ], [ -0.61767415, 2.87448043, 0.27246964 ], [ 0.54342387, 0.69476718, -0.36661801 ], [ 0.43131674, -0.5711724, 1.33142785 ], [ -0.35541822, -0.01312486, -1.21249962 ], [ 0.53293557, -1.11388157, 0.65382399 ], [ 0.0658125, -0.42314048, -0.40052275 ], [ 0.05712529, -0.12816868, -0.30721099 ], [ 1.02860572, 1.39449852, 1.00504107 ], [ 0.49466529, -0.52634052, 0.39987958 ], [ -1.52239306, 0.65707117, -0.68155784 ], [ 0.11835419, -0.2552162, 0.4811072 ], [ -0.24835946, -2.42060095, -1.19082054 ], [ -0.53105403, -0.79483428, -0.86054275 ], [ -0.64155051, -0.37746084, -0.03424316 ], [ 0.42735939, -1.34337714, 0.30360776 ], [ -0.53523496, 0.33734573, -0.88555629 ], [ -1.1631221, 2.06340311, 0.08930244 ], [ 0.24790018, 0.25290162, 0.53237344 ], [ 1.72962593, 0.15639107, 0.82187415 ], [ -0.40846386, 0.23831543, 0.15472299 ] ]
null
[]
null
null
null
-17,660.422361
null
1.327358
2.952693
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:40:37
3139451192022095321718191392495416774655857117362582074401979858390547601608373269560105585315113009576484143746529986783818328065949097477803935688432759
PO_3139451192022095321718191
{"dihedrals": [168.27, 182.5, 316.48], "hash": "6779143661666233187295638088639160836843173712413681751219343100852179522892815366828746638767020793177797870489097509948293919922626371055620904986048232", "id": "MD_6779143661666233187295638"}
MD_6779143661666233187295638
null
[ "test_300K_637" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
5548234368721549587351796345637743121710518925147587813870051912937195865028572478872791944749468456129939290196386315304957015617847849032796811355454900
CO_5548234368721549587351796
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.95012904, -0.15619438, -1.93153688 ], [ -1.21081659, 1.08214674, -1.35671201 ], [ -0.63481108, -0.18548941, -3.32842425 ], [ -0.89410022, -1.06870989, -1.30661617 ], [ -1.22433886, 2.24990404, -2.23115078 ], [ -1.62167116, 1.47435428, -0.1043626 ], [ -1.45927531, 3.42219365, -1.65242733 ], [ -1.0485337, 2.17719572, -3.52909727 ], [ -1.84571829, 3.38367481, -0.68896672 ], [ -1.66695917, 4.17484873, -2.23005408 ], [ -0.76240372, 0.9721716, -4.04150244 ], [ -0.62111592, 0.93985237, -5.1336654 ], [ -0.3082762, -1.15700237, -3.7727594 ], [ -1.67964847, 0.4372782, 0.9885373 ], [ -3.15202678, 0.17581111, 1.14374959 ], [ -1.34864181, 1.0249728, 1.8958528 ], [ -0.99401231, -0.37713192, 0.77957912 ], [ -3.6765417, -1.09214647, 0.95927669 ], [ -4.01347408, 1.1418373, 1.58116882 ], [ -5.04163105, -1.35858003, 1.06588558 ], [ -3.03355929, -1.95103564, 0.7203037 ], [ -5.90556943, -0.33675425, 1.37303834 ], [ -5.44725433, -2.33464137, 0.86069025 ], [ -5.41676869, 0.93891466, 1.64931707 ], [ -6.96899915, -0.44928669, 1.43727565 ], [ -6.16827989, 1.71517667, 1.81182417 ], [ -3.67091435, 2.15270813, 1.93408429 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3914539934720359183308177129308189161442112040540301681648397495709896092598409946120965594133835033874385235725690234136206226096256051559021670941914648
1
ORCA
DFT-ωB97X
null
[ [ 0.43380212, 0.51143858, 0.7038563 ], [ -0.53952089, 0.66007057, -1.07910685 ], [ -0.032808, -1.28939843, 0.99983784 ], [ -0.15108706, 0.4786978, -0.49895147 ], [ 0.12845997, -2.33724318, 0.10530986 ], [ 0.97998788, -2.17562044, 1.19708403 ], [ -0.33667017, 0.22154204, 3.07262636 ], [ 0.03365595, 0.13671325, -0.25248186 ], [ 0.47364008, 0.2774346, -1.35159824 ], [ -0.45556232, 1.53238414, -1.11719497 ], [ 0.38437409, -0.27234052, -1.23546063 ], [ 0.02745074, 0.12401068, 0.40168998 ], [ -0.4613211, 1.0022536, 0.17726742 ], [ -0.53388696, 3.32186579, -0.17990821 ], [ 0.77764795, -1.76740316, 0.48186647 ], [ 0.06369471, -0.7544715, -0.92437838 ], [ -0.1823296, -0.35130003, -0.02312837 ], [ -0.21112303, -1.4583673, -0.53959106 ], [ -1.87223618, 2.90244313, 0.97669387 ], [ 0.41553414, -0.04024107, -0.15926622 ], [ 0.02657767, 0.45154414, -0.06733504 ], [ -0.10771958, 1.21123949, 0.29704095 ], [ 0.10554104, -0.4572883, 0.00211351 ], [ 0.9440192, -0.64224191, -0.52912248 ], [ -0.58446093, -0.49688664, -0.10880399 ], [ 0.6193815, 0.17107082, 0.36173305 ], [ 0.05495879, -0.95990614, -0.71079186 ] ]
null
[]
null
null
null
-17,660.490433
null
1.409592
3.589342
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:14:37
319935671146419239830670717538407920450289111927955998627424639246518831037884492050296250158611209386186265785814817954860174411066442278993395889672427
PO_3199356711464192398306707
{"dihedrals": [180.54, 254.64, 295.25], "hash": "9287553627722174969465029789921582458043461066769968000624323311431850426242675562543215550216641400752140612833799307212461497592734324445989573830834205", "id": "MD_9287553627722174969465029"}
MD_9287553627722174969465029
null
[ "test_300K_1634" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
8695200200798198314836346994185601101310027424935927394539764289576622912190202216509402705533840729586874710265879628507191283622923798320155658881990182
CO_8695200200798198314836346
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
C12H12N2O
C12H12N2O
A12B12C2D
[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
4
27
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ 1.04755327, 0.77640265, -0.43262651 ], [ 0.18721103, 1.25658134, -1.39313041 ], [ 2.35985237, 0.43283008, -0.79030285 ], [ 0.71212572, 0.63995008, 0.59951287 ], [ 0.65408099, 1.45895286, -2.71470646 ], [ -1.13459673, 1.4063896, -1.24861761 ], [ -0.21226008, 1.94197379, -3.60750049 ], [ 1.90605649, 1.14362714, -3.05542821 ], [ -1.11000932, 2.33540773, -3.33161953 ], [ 0.19706473, 2.3815232, -4.46508525 ], [ 2.72053964, 0.62151835, -2.10619533 ], [ 3.71351463, 0.21623152, -2.50872198 ], [ 3.06992375, 0.10969555, -0.03263225 ], [ -1.61611212, 1.77325557, 0.04283811 ], [ -2.42473676, 0.54910879, 0.58725989 ], [ -2.27450672, 2.62648628, -0.12232041 ], [ -0.85024184, 2.21873926, 0.67772208 ], [ -3.44736556, 0.13075355, -0.24448739 ], [ -2.25110836, 0.01211278, 1.88615011 ], [ -4.31613257, -0.84445623, 0.26681557 ], [ -3.55308197, 0.71173884, -1.16966714 ], [ -4.07380043, -1.45223882, 1.52087945 ], [ -5.04779294, -1.26061009, -0.41112449 ], [ -3.04136933, -1.02255523, 2.33412011 ], [ -4.5700752, -2.39871411, 1.79914708 ], [ -2.93696396, -1.4955994, 3.33867132 ], [ -1.51796021, 0.47697491, 2.50288493 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7706241018657246068463933586686721088807742450084106652650195481213051779950984540357016180652385158338189199539596964737588080929247381706292702618447573
1
ORCA
DFT-ωB97X
null
[ [ 0.01919009, 0.00419043, 0.38945372 ], [ 1.02155766, -0.99049125, -0.12881108 ], [ 0.04894314, 0.49108593, 0.08387528 ], [ -0.00007614, -0.06272421, -0.2583261 ], [ 1.52376341, -0.68685031, 1.62537981 ], [ -0.97185966, 1.16192082, 0.57929868 ], [ -0.65678029, 1.69442738, -3.23360299 ], [ -0.11376387, -0.06320071, 0.16023726 ], [ 0.60822179, -0.34571781, 0.27549834 ], [ -0.50747447, -0.85735828, 1.25101457 ], [ 0.9958055, -0.72423411, -1.28508359 ], [ -1.31077003, 0.93060559, 0.7106375 ], [ -0.05268196, -0.20279265, -0.17492535 ], [ -0.95587048, -0.92796013, 0.09070385 ], [ 0.95125647, 1.58683835, 0.97379167 ], [ -0.5373122, -0.08108425, -0.12967368 ], [ 0.45115425, -0.62748997, 0.26197976 ], [ -0.45869594, 0.09239342, 0.97622447 ], [ 0.05314761, 0.87142086, -1.41240238 ], [ 0.76285182, -0.67404566, -0.34210425 ], [ -0.3710751, -0.80051852, 0.03335385 ], [ -0.3070404, -0.7963091, -1.13389055 ], [ -0.49169915, -0.04581322, 0.12317554 ], [ -0.38338359, -0.35936064, 0.94144189 ], [ -0.2947756, 0.77318825, -0.15117267 ], [ 0.22688741, 0.50731443, -0.83841059 ], [ 0.75047973, 0.13256537, 0.61233706 ] ]
null
[]
null
null
null
-17,660.510729
null
1.183225
3.709263
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:07:11
9316287013505203398853983041292850002165667888241584866128659030517520616703383707897321474140678133278029721472246050560751224732789715231648436799219294
PO_9316287013505203398853983
{"dihedrals": [205.51, 247.32, 131.83], "hash": "11891126105835990086589799354030851350729524508912260207358145200727081225682319645725820366568473233455540399947656499561132198127809734875708618240327331", "id": "MD_1189112610583599008658979"}
MD_1189112610583599008658979
null
[ "test_300K_220" ]
[ "DS_i4hwummq4c7j_0" ]
2023-12-01T23:03:11
7084114407621406344571712739470954356375619777521762706656831566348544065507838800699732850699702565096089562181222261923594328992285015105318148563316638
CO_7084114407621406344571712
3BPA_test_300K
[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
[ "C", "H", "N", "O" ]
4
1,669
1,669
45,063
0
1,669
0
1,669
0
1,669
-17,660.421858
0.026915
0
2023-12-01T18:03:29
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
10.60732/5737de70
858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367
DS_i4hwummq4c7j_0
3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0