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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.
|
[
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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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[
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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"
] |
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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[
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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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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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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"
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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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[
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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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[
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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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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"
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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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|
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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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"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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"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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[
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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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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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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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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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"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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C12H12N2O
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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.
|
[
"C",
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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",
"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.
|
[
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"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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"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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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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"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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"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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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",
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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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"N",
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C12H12N2O
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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"
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[
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"Jiri Kucera",
"Alice E. A. Allen",
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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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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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[
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[
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CO_7860225182766716622259287
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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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"N",
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C12H12N2O
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MD_1086845055867124744315202
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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",
"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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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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[
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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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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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"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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"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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"N",
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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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C12H12N2O
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[
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[
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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
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[
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[
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CO_2632086296324729677619046
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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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|
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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"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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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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"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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"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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"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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3BPA_test_1200K
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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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"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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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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"Jiri Kucera",
"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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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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[
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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",
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C12H12N2O
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"Cas van der Oord",
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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",
"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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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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"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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"Cas van der Oord",
"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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[
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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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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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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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DS_xaasqmrdv28s_0
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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_7251404253058322344479518
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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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[
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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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[
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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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[
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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"
] |
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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MD_1086845055867124744315202
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[
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CO_6745101133000925256344143
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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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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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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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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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"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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3BPA_test_1200K
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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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"N",
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[
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[
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CO_4995927552676125625671626
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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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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
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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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"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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"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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CO_1009820681039016124579460
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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
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[
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[
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CO_9292983590232453195461107
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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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|
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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"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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"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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[
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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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] | null |
[] | null | null | null | -17,657.817324 | null | 2.334035 | 5.824304 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:17:38 |
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PO_5644122959051392301853414
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{"dihedrals": [105.21, 88.54, 225.77], "hash": "9031640465937830548144630327457597599356428858222124785366580374420619982182217091535043485523889720550628483093931543172692522285152598423337937296149278", "id": "MD_9031640465937830548144630"}
|
MD_9031640465937830548144630
| null |
[
"test_1200K_1746"
] |
[
"DS_xaasqmrdv28s_0"
] | 2023-12-01T23:03:55 |
1357212825860996395955234005171520410078864830451582893255787470194091698404858436728737264522213367863663036787724199441903921826412379878452423758366121
|
CO_1357212825860996395955234
|
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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0.037037037037037035
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}
|
10.60732/397ba16b
|
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|
DS_xaasqmrdv28s_0
|
3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0
|
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
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[
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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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[
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] | null |
[] | null | null | null | -17,656.61145 | null | 3.338628 | 10.38476 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:32:20 |
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|
PO_1623312504518704829108202
|
{"dihedrals": [281.63, 277.18, 319.91], "hash": "1136328095504124515803990493563165080982630130562107171219555108512258362565465818424760929026015145796066461701639505793935291937831361853401263390337933", "id": "MD_1136328095504124515803990"}
|
MD_1136328095504124515803990
| null |
[
"test_1200K_1029"
] |
[
"DS_xaasqmrdv28s_0"
] | 2023-12-01T23:03:55 |
4595905450023153093041455399189093233109317387486808988724912876310143904891936855805866649966935340567055422849916011099042040642146153249794573632736222
|
CO_4595905450023153093041455
|
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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