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| Test configurations with MD simulations performed at 1200K 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. | [
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| 2023-12-01T23:03:55 | 585582404151425520668979535785787099696289822994668841607980948148614923924906710011073386199534592654781697517483801822414278331897911763139891735381383 | CO_5855824041514255206689795 | 3BPA_test_1200K | [
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| Test configurations with MD simulations performed at 1200K 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. | [
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| Test configurations with MD simulations performed at 1200K 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. | [
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| 2023-12-01T23:03:55 | 9629405206777285380552638392438208506586661784949413772224264838372352008787646139344294806767570616662330816135507366696633376910378926692510956689170707 | CO_9629405206777285380552638 | 3BPA_test_1200K | [
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| Test configurations with MD simulations performed at 1200K 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. | [
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| Test configurations with MD simulations performed at 1200K 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. | [
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| 2023-12-01T23:03:55 | 2010560456643784787404887610010094954318121253243080752153426114293737327224831447478352654242869384705354365383842041311070640136654312370556246325732459 | CO_2010560456643784787404887 | 3BPA_test_1200K | [
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| null | []
| null | null | null | -17,657.396791 | null | 2.911638 | 5.687551 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:23:05 | 5251738871725217659308528472341828675868808653646463578734484513277459952819358527996839720867095460899026660488262268278285484002666448353296668917786102 | PO_5251738871725217659308528 | {"dihedrals": [183.17, 190.14, 125.46], "hash": "4929777355079286485526225004956818490668594463433710843813715701313115668164426451549799579976410974684470256513089868447475753367442774472399229695169312", "id": "MD_4929777355079286485526225"} | MD_4929777355079286485526225 | null | [
"test_1200K_1975"
]
| [
"DS_xaasqmrdv28s_0"
]
| 2023-12-01T23:03:55 | 6600789746910871844786945292222814954089481108861393672516637797721892851692789263127317546607666546794716518813379011107111090970730651137543754751889909 | CO_6600789746910871844786945 | 3BPA_test_1200K | [
"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 1200K 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 | [
[
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} | 10.60732/397ba16b | 7899875445740390853525518874950735106564511781852407552402574170731136271469827544313302924695625801383632045682941220070723492003297862187522002740424720 | DS_xaasqmrdv28s_0 | 3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0 |
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