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| null | []
| null | null | null | -17,661.204004 | null | 0.268855 | 2.982677 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:15:49 | 4235625200427780693652370168440860426907127077216096604071938446140832371633601645509259157969313190029015301284372936634597421767115652559414100817027766 | PO_4235625200427780693652370 | {"dihedrals": [187.0, 150.0, 173.0], "hash": "307462355950260266996804948919055019275165885093205912999368593141399588109537552561408363464694978832627044505937255337312990493549944232465702230925987", "id": "MD_3074623559502602669968049"} | MD_3074623559502602669968049 | null | [
"test_dih_beta150_1678"
]
| [
"DS_199ama4h9t7m_0"
]
| 2023-12-01T23:04:35 | 4278609738946953850748566613509312151811945251087793688086761036189158537825340266456253312109620780949838280345568054570874769301446265591664033073054939 | CO_4278609738946953850748566 | 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 | [
[
1,
1,
1
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| [
3
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| 2023 | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
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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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