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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. 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 fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. 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 fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. 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 fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. 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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| 2023-12-01T23:04:45 | 2018025812333281984688225102718535109026481590968180853962491863006812414404229851033682503348393012630552274827559165436245158553864229677505586943819144 | CO_2018025812333281984688225 | 3BPA_test_dih_beta180 | [
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"Daniel J. Cole",
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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. 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",
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| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
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| null | null | null | -17,661.238189 | null | 0.264817 | 2.611076 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:56:43 | 5937665483929524723848403905772571804021488790224811414695955715387229373890579154083155906466496032126804832779882667347214747297808057007313886622373043 | PO_5937665483929524723848403 | {"dihedrals": [139.0, 180.0, 83.0], "hash": "6650310171906362691837661821025784839032666558693487478460468974295271163285631301319035368803529622693172987856061813691152429580158912083208483002836001", "id": "MD_6650310171906362691837661"} | MD_6650310171906362691837661 | null | [
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| [
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| 2023-12-01T23:04:45 | 11277802975710143835967611079495905617153248555877344864295894413530322880689185908135507627910495678565615260609825259722912086722971397309560797833009170 | CO_1127780297571014383596761 | 3BPA_test_dih_beta180 | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. 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 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
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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/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
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