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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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| [
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| 2023-12-01T23:04:35 | 11364655793408446525285974961126148238751585427925521269124547266475387611943828520816230630285419867111631240386753762274140313941458545867106980610209148 | CO_1136465579340844652528597 | 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",
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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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| 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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