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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 120 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 120 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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| [
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| 2023-12-01T23:04:25 | 11115209796444503767452077183893453043342048356840838548560660740111611269790720241270433760882938650144168546740987500622143571689407863420036724132855292 | CO_1111520979644450376745207 | 3BPA_test_dih_beta120 | [
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"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 120 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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"H",
"N",
"O"
]
| 4 | 2,347 | 2,347 | 63,369 | 0 | 2,347 | 0 | 2,347 | 0 | 2,347 | -17,661.110219 | 0.003184 | 0 | 2023-12-01T18:04:34 | [
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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} | 10.60732/09d00e4e | 10185573093864123849716176184559073216212497469109140478569682756756964644641629331520778206484859340812213383948133111023213290861443756269526451083246522 | DS_8cg3pdvxt0pa_0 | 3BPA_test_dih_beta120__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_8cg3pdvxt0pa_0 |
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