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| [
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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 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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| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.153854 | 0.009458 | 0 | 2023-12-01T18:04:44 | [
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| null | null | null | -17,661.169581 | null | 0.264779 | 2.850059 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:50:10 | 7299136151779993586873631796709905869784657848503078337487001936137321138559591911318744676795275441980496468865004661405911934496972785520414086033601372 | PO_7299136151779993586873631 | {"dihedrals": [139.0, 150.0, 173.0], "hash": "8449995585754992258667890491910157937992126594979363996290837291273501522556782354162598512432993106649445829974290243251797380200734628051477031173453599", "id": "MD_8449995585754992258667890"} | MD_8449995585754992258667890 | null | [
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| [
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| 2023-12-01T23:04:35 | 1996021534677059344328501648176486415655596153673957451653154640970350230134473554401032354625805475921263005492736006816212896240307854387866864421194510 | CO_1996021534677059344328501 | 3BPA_test_dih_beta150 | [
"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 150 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 | -17,661.153854 | 0.009458 | 0 | 2023-12-01T18:04:44 | [
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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} | 10.60732/1c4b1e1c | 10718612364202825117041962661964423644437445498120906886876715119377249881186529099659497513553212911936889111374804277351108862253992855586807653770199316 | DS_199ama4h9t7m_0 | 3BPA_test_dih_beta150__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_199ama4h9t7m_0 |
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