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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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| 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",
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| null | null | null | -17,661.001702 | null | 0.365969 | 3.035512 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:16:14 | 766067027262538566108509229047169690919381353484165881978002108147798107943083152072499612241200027429128704087220947319281912302720520096431096433963694 | PO_7660670272625385661085092 | {"dihedrals": [59.0, 120.0, 65.0], "hash": "10168715404914201454171681810556146156184183264942645932519395244861432659175543952919917894717859692427974320084479898083238580343788300583233429792337608", "id": "MD_1016871540491420145417168"} | MD_1016871540491420145417168 | null | [
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| [
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| 2023-12-01T23:04:24 | 5191446475024420907758243539553155208177141738854383704177760524213059656820277203816370878100220345665354121809929198144110679188070253804764008071597030 | CO_5191446475024420907758243 | 3BPA_test_dih_beta120 | [
"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 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. | [
"C",
"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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