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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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| null | null | null | -17,661.191645 | null | 0.276796 | 2.779405 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:39:58 | 2114479412995565173749786170455230412006930441654289807462821483504952110407929422278961929162967512459804655953597743872888534189136094836191422852114601 | PO_2114479412995565173749786 | {"dihedrals": [135.0, 150.0, 143.0], "hash": "5181879206603267510738258860395313949539755663006271463760625447999637383973369262028426586707465238632002809062313114657280583094923955336355568449990033", "id": "MD_5181879206603267510738258"} | MD_5181879206603267510738258 | null | [
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| [
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| 2023-12-01T23:04:35 | 5929180665938275325147152736968087155448469776462711842236626210261027565667413892907245302000086280391159581611603811925857085450471653299339362016704958 | CO_5929180665938275325147152 | 3BPA_test_dih_beta150 | [
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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 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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"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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