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| null | null | null | -17,660.525703 | null | 1.60736 | 3.156509 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:08:28 | 12129125013831181328330646693260577748389861642556713682257494926325019855639238885916709943875232607926534468675839730266961129667228409756462252354838196 | PO_1212912501383118132833064 | {"dihedrals": [181.87, 277.17, 303.84], "hash": "1850759427013855343043805364817771952210931344836842623844511592571783405359157310580902800294414161273853398936917539596690449807491337842539560420101894", "id": "MD_1850759427013855343043805"} | MD_1850759427013855343043805 | null | [
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| [
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| 2023-12-01T23:03:11 | 4538790559220826709920130742133366509293256519259130884344643382284794848764681039234702348311219281396721122999794836428921576130807196982929543591552636 | CO_4538790559220826709920130 | 3BPA_test_300K | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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| 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"
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| 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 | [
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| null | []
| null | null | null | -17,660.545407 | null | 1.400601 | 3.037138 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:16:32 | 8314547445230829388063071328338564218109511000106484121598801012230634145480089969758337732225015670355856239124441783113203286475849840485202400510632837 | PO_8314547445230829388063071 | {"dihedrals": [284.58, 171.55, 216.96], "hash": "12208360785574210004609215570062289280694530929790086567088084696883172032116482041981752812055035621228013032823544291315095119675099973913188946106298103", "id": "MD_1220836078557421000460921"} | MD_1220836078557421000460921 | null | [
"test_300K_33"
]
| [
"DS_i4hwummq4c7j_0"
]
| 2023-12-01T23:03:11 | 459894735753458145168701306251101928087349228989958828739387138911336352999333684568775199368685658350438508210392793246670651806855992054059792102414848 | CO_4598947357534581451687013 | 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 | [
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| CC-BY-4.0 | {'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 |
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