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| [
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| 2023-12-01T23:03:11 | 9210808996075502997686784512903831462795735845436306327925706804110317173439386360000610087737804166407229071751322326586402191086024819603173179324205075 | CO_9210808996075502997686784 | 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 | -17,660.728188 | null | 1.232679 | 2.757955 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:26:46 | 6625365220386218418109122001121662099740072640943111028853592439232480405916802655122164040487038613210217052649572612067655269012889412269855132510374367 | PO_6625365220386218418109122 | {"dihedrals": [203.97, 173.67, 13.23], "hash": "1049692621737429748462691891686251943818877788471882589949097812766391468683734163216023461605374865716660537454832017412937242509276802186268308307818889", "id": "MD_1049692621737429748462691"} | MD_1049692621737429748462691 | null | [
"test_300K_603"
]
| [
"DS_i4hwummq4c7j_0"
]
| 2023-12-01T23:03:11 | 12011110652828022331277336209053157108856773286672470118504401874703814307176719369211900012781133247165724444199802796302550022253043846374990882322414120 | CO_1201111065282802233127733 | 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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