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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 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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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 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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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 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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"Daniel J. Cole",
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| Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 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",
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| 4 | 2,350 | 2,350 | 63,450 | 0 | 2,350 | 0 | 2,350 | 0 | 2,350 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
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| null | null | null | -17,661.239831 | null | 0.260525 | 2.641279 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:28:31 | 12473762137346772577457276708006350950637946606093641662478315872663201952638074732061376837641431116120612595601529530225004844416853871923760861086977791 | PO_1247376213734677257745727 | {"dihedrals": [107.0, 180.0, 167.0], "hash": "1097397310206789222216303690980044326346170580798306261506254963959042561774869066400093181135022207057871993933627643330005762470728779498959457435228507", "id": "MD_1097397310206789222216303"} | MD_1097397310206789222216303 | null | [
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| [
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| 2023-12-01T23:04:45 | 6010520751494731663590390993462120619654238236026193818017381591836683497284925703521589572712157078039902962007413307190001156474086051294511375366631205 | CO_6010520751494731663590390 | 3BPA_test_dih_beta180 | [
"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 180 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 | -17,661.206233 | 0.018122 | 0 | 2023-12-01T18:04:53 | [
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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/e9fb7e4a | 9367248763475021850697653457915360094447517972612737450172450376144145127416950844107156499621219514145413449591340727144456677821679114667242837945337653 | DS_ilijykl0t0fn_0 | 3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0 |
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