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"Jiri Kucera",
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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DS_xaasqmrdv28s_0
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C12H12N2O
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[
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"Jiri Kucera",
"Alice E. A. Allen",
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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",
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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[
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3BPA_test_1200K
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[
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"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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_1200K
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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 MD simulations performed at 1200K from 3BPA, 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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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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[
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[
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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DS_xaasqmrdv28s_0
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
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"Daniel J. Cole",
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"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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[
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3BPA_test_1200K
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[
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"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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"Cas van der Oord",
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"Alice E. A. Allen",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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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 MD simulations performed at 1200K from 3BPA, 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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10.60732/397ba16b
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"Jiri Kucera",
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"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
Test configurations with MD simulations performed at 1200K from 3BPA, 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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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
"Alice E. A. Allen",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
"Alice E. A. Allen",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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MD_1086845055867124744315202
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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 MD simulations performed at 1200K from 3BPA, 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",
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DS_xaasqmrdv28s_0
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C12H12N2O
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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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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_xaasqmrdv28s_0
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C12H12N2O
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
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"Alice E. A. Allen",
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"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"N",
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C12H12N2O
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MD_1086845055867124744315202
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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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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_xaasqmrdv28s_0
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C12H12N2O
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[
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[
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"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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[
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[
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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MD_1086845055867124744315202
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[
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[
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CO_8209949202124639249986415
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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C12H12N2O
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MD_1086845055867124744315202
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[
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[
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CO_7138984655977150488545965
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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C12H12N2O
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MD_1086845055867124744315202
| 2024-08-16T14:22:43 |
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[
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[
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CO_5644199375211621484450170
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
|
10.60732/397ba16b
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DS_xaasqmrdv28s_0
|
3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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C12H12N2O
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"Jiri Kucera",
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"Christoph Ortner",
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Test configurations with MD simulations performed at 1200K from 3BPA, 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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
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"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Cas van der Oord",
"Jiri Kucera",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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MD_1086845055867124744315202
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[
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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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CO_1195852931466136422390031
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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C12H12N2O
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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10.60732/397ba16b
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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[
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"Jiri Kucera",
"Alice E. A. Allen",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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10.60732/397ba16b
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"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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[
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"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
Test configurations with MD simulations performed at 1200K from 3BPA, 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",
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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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 MD simulations performed at 1200K from 3BPA, 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",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"N",
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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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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C12H12N2O
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
"Jiri Kucera",
"Alice E. A. Allen",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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[
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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 MD simulations performed at 1200K from 3BPA, 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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Test configurations with MD simulations performed at 1200K from 3BPA, 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"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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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"Jiri Kucera",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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MD_1086845055867124744315202
| 2024-08-16T15:22:22 |
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MD_2215623486977543121928262
| null |
[
"test_1200K_774"
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[
"DS_xaasqmrdv28s_0"
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CO_6464681973334357782739938
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
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MD_1086845055867124744315202
| 2024-08-16T15:16:45 |
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MD_2455848237948408036480581
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[
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[
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] | 2023-12-01T23:03:55 |
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CO_9019208624446466552953184
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3BPA_test_1200K
|
[
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
Test configurations with MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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|
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
|
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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C12H12N2O
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MD_1086845055867124744315202
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[
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[
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CO_4776046228964690147103434
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3BPA_test_1200K
|
[
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
Test configurations with MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
|
10.60732/397ba16b
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DS_xaasqmrdv28s_0
|
3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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"Jiri Kucera",
"Alice E. A. Allen",
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"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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_xaasqmrdv28s_0
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C12H12N2O
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[
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[
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CO_6862404182855405510972697
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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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"N",
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MD_1086845055867124744315202
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[
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[
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CO_8523289186864426403325713
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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C12H12N2O
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[
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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10.60732/397ba16b
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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"Jiri Kucera",
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
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C12H12N2O
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[
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"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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[
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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 MD simulations performed at 1200K from 3BPA, 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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Test configurations with MD simulations performed at 1200K from 3BPA, 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",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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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CO_9951075571700517579649030
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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MD_1086845055867124744315202
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[
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CO_1185417216342982352303500
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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Test configurations with MD simulations performed at 1200K from 3BPA, 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 MD simulations performed at 1200K from 3BPA, 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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[
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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 MD simulations performed at 1200K from 3BPA, 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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MD_1086845055867124744315202
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[
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CO_6031034053910168929905412
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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 MD simulations performed at 1200K from 3BPA, 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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MD_1086845055867124744315202
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[
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[
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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|
10.60732/397ba16b
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DS_xaasqmrdv28s_0
|
3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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C12H12N2O
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A12B12C2D
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MD_1086845055867124744315202
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[
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[
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CO_7591209745104904344139443
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3BPA_test_1200K
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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 MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
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|
10.60732/397ba16b
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"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
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Test configurations with MD simulations performed at 1200K from 3BPA, 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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[
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"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
Test configurations with MD simulations performed at 1200K from 3BPA, 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",
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DS_xaasqmrdv28s_0
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3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
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C12H12N2O
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[
-1.32142457,
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[] | null | null | null | -17,657.050817 | null | 2.677915 | 6.586737 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:28:29 |
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PO_2081079849486229368746328
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{"dihedrals": [181.23, 298.59, 2.89], "hash": "4112065893401811517453915186858957250448036748855643048355241795685528946569277591109292692132168328456226789891805804324064564441826488515458757414603752", "id": "MD_4112065893401811517453915"}
|
MD_4112065893401811517453915
| null |
[
"test_1200K_1902"
] |
[
"DS_xaasqmrdv28s_0"
] | 2023-12-01T23:03:55 |
516453757006066550579586784922125415259973250289000852633945828585829311862358899093184373619161219268524066282118405092470412446629623153179011861851766
|
CO_5164537570060665505795867
|
3BPA_test_1200K
|
[
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
Test configurations with MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.4444444444444444,
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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}
|
10.60732/397ba16b
|
7899875445740390853525518874950735106564511781852407552402574170731136271469827544313302924695625801383632045682941220070723492003297862187522002740424720
|
DS_xaasqmrdv28s_0
|
3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
|
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
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[
"C",
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
ORCA
|
DFT-ωB97X
| null |
[
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[
1.07704628,
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] | null |
[] | null | null | null | -17,656.845592 | null | 3.256078 | 6.892258 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:32:43 |
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|
PO_2887999499997960189907274
|
{"dihedrals": [247.61, 207.51, 10.29], "hash": "9028968924734419872315176606053055871273856733634582831948467909156183382064061638437302480433464526758770973231207228633420549323561629465990293713443967", "id": "MD_9028968924734419872315176"}
|
MD_9028968924734419872315176
| null |
[
"test_1200K_287"
] |
[
"DS_xaasqmrdv28s_0"
] | 2023-12-01T23:03:55 |
3777023282018357501029156387677245466360734103924979834624205382982735933518575547225712421298501634350395233189286493628751582918005915316846331588415625
|
CO_3777023282018357501029156
|
3BPA_test_1200K
|
[
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
] |
Test configurations with MD simulations performed at 1200K from 3BPA, 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 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 |
[
[
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}
|
10.60732/397ba16b
|
7899875445740390853525518874950735106564511781852407552402574170731136271469827544313302924695625801383632045682941220070723492003297862187522002740424720
|
DS_xaasqmrdv28s_0
|
3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
|
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