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| [
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| 2023-12-01T23:03:11 | 4830802612224323792869952762586077661660522051766339776913282960873758587666291308402723472320234489250961987366744324056494208619961524366363655690393262 | CO_4830802612224323792869952 | 3BPA_test_300K | [
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"Cas van der Oord",
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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",
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| null | null | null | -17,660.382594 | null | 1.495065 | 2.675699 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:02:54 | 9710228863167441393191686160997782080352285258277750005716008290385612449265216828642402410471224172974215470592502865496662258462149627446612959992473643 | PO_9710228863167441393191686 | {"dihedrals": [275.61, 178.86, 223.79], "hash": "9210198614923134441141153153905133135899422257218305836098840096045054708335781139573555981510945169730654661641941626228999136719505249253573147425923731", "id": "MD_9210198614923134441141153"} | MD_9210198614923134441141153 | null | [
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| [
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| 2023-12-01T23:03:11 | 10383357943381702642043807693406132207760724257384078234312139279868132259995617365116766725619094366508966904010080694159017634643485195591516925998726642 | CO_1038335794338170264204380 | 3BPA_test_300K | [
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"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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