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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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C12H12N2O
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"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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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DS_ilijykl0t0fn_0
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3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0
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C12H12N2O
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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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[
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"Christoph Ortner",
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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",
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"Gábor Csányi"
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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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[
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"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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",
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"O"
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"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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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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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"Cas van der Oord",
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"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.
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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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"Cas van der Oord",
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"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.
|
[
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"Gábor Csányi"
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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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"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.
|
[
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[
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[
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"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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",
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"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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 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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"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.
|
[
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[
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[
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"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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",
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"Daniel J. Cole",
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"Gábor Csányi"
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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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"Gábor Csányi"
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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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3BPA_test_dih_beta180
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[
"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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DS_ilijykl0t0fn_0
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3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0
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C12H12N2O
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[
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[
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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 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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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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"Christoph Ortner",
"Gábor Csányi"
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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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3BPA_test_dih_beta180
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[
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"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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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DS_ilijykl0t0fn_0
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C12H12N2O
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[
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3BPA_test_dih_beta180
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[
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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 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"
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DS_ilijykl0t0fn_0
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3BPA_test_dih_beta180__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_ilijykl0t0fn_0
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C12H12N2O
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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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"Alice E. A. Allen",
"Daniel J. Cole",
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"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.
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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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"Gábor Csányi"
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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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"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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",
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"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.
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[
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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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"Gábor Csányi"
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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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"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.
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[
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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 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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[
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[
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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 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",
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DS_ilijykl0t0fn_0
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[
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3BPA_test_dih_beta180
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[
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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 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",
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"N",
"O"
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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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"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
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[
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"Cas van der Oord",
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"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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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3BPA_test_dih_beta180
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[
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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 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",
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DS_ilijykl0t0fn_0
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C12H12N2O
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[
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[
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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 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",
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"N",
"O"
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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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[
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"Christoph Ortner",
"Gábor Csányi"
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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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"Gábor Csányi"
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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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[
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"Cas van der Oord",
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"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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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",
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"O"
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"Christoph Ortner",
"Gábor Csányi"
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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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"Gábor Csányi"
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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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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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[
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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 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",
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"N",
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MD_1086845055867124744315202
| 2024-08-16T14:48:06 |
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|
PO_5287281131164180521741111
|
{"dihedrals": [219.0, 180.0, 107.0], "hash": "8458624181233647677057055998387337472004888298202125129582899149013258434767803280010300090310883218276255267135091753278107400705065860399331177078786898", "id": "MD_8458624181233647677057055"}
|
MD_8458624181233647677057055
| null |
[
"test_dih_beta180_2067"
] |
[
"DS_ilijykl0t0fn_0"
] | 2023-12-01T23:04:45 |
1345152146384002206404420541262490896516772027632488035249365143214290542710136087942718412187302899850979158081494408769913741093786386528223822242158931
|
CO_1345152146384002206404420
|
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 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
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
|
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
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[
"C",
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] |
[
0.4444444444444444,
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] | 4 | 27 |
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],
[
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1.45516378
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
ORCA
|
DFT-ωB97X
| null |
[
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[
-0.00277072,
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]
] | null |
[] | null | null | null | -17,661.297705 | null | 0.264636 | 2.740998 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:34:18 |
12350019476322542508684440943152374163584726455404520440690890289349248256861110563247556798299669153157360492754743110734173787083468584526299206628285309
|
PO_1235001947632254250868444
|
{"dihedrals": [167.0, 180.0, 263.0], "hash": "12050081976960586629348708706664380652724022166122742887938342796105804253261327643553569198193082890594254618024970273585609083535996781851477185776189640", "id": "MD_1205008197696058662934870"}
|
MD_1205008197696058662934870
| null |
[
"test_dih_beta180_1443"
] |
[
"DS_ilijykl0t0fn_0"
] | 2023-12-01T23:04:45 |
8197782958175362484506158425688228746120496077616339843927855731865363124124554245995363836427334436746864322055542692357224856724489155690882976610938401
|
CO_8197782958175362484506158
|
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 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
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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