BOTnet_ACAC_2022_H_transfer ...
NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resul...
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ColabFit
2023
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Online Access: | https://dx.doi.org/10.60732/88a37621 https://materials.colabfit.org/id/DS_ztlvjmuwskom_0 |
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ftdatacite:10.60732/88a37621 2024-04-28T08:35:16+00:00 BOTnet_ACAC_2022_H_transfer ... Ilyes Batatia Batzner, Simon Kovács, Dávid Péter Musaelian, Albert Simm, Gregor N. C. Drautz, Ralf Ortner, Christoph Kozinsky, Boris Csányi, Gábor 2023 chemical/x-xyz https://dx.doi.org/10.60732/88a37621 https://materials.colabfit.org/id/DS_ztlvjmuwskom_0 en eng ColabFit https://doi.org/10.48550/arXiv.2205.06643 https://github.com/davkovacs/BOTNet-datasets MIT License https://opensource.org/licenses/MIT mit ColabFit Dataset AgPd_NPJ_2021 Materials Science https//id.loc.gov/authorities/subjects/sh85082094.html Machine Learning https//id.loc.gov/authorities/subjects/sh85079324.html Techniques/Computational Techniques/First-principles calculations Techniques/Computational Techniques/Machine Learning Techniques/Computational Techniques/Molecular Dynamics Research Areas/Atomic & molecular structure/Potential energy surfaces Research Areas/Electronic structure/Interatomic & molecular potentials dataset ColabFit Dataset Dataset 2023 ftdatacite https://doi.org/10.60732/88a37621 2024-04-02T12:53:40Z NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
English |
topic |
ColabFit Dataset AgPd_NPJ_2021 Materials Science https//id.loc.gov/authorities/subjects/sh85082094.html Machine Learning https//id.loc.gov/authorities/subjects/sh85079324.html Techniques/Computational Techniques/First-principles calculations Techniques/Computational Techniques/Machine Learning Techniques/Computational Techniques/Molecular Dynamics Research Areas/Atomic & molecular structure/Potential energy surfaces Research Areas/Electronic structure/Interatomic & molecular potentials |
spellingShingle |
ColabFit Dataset AgPd_NPJ_2021 Materials Science https//id.loc.gov/authorities/subjects/sh85082094.html Machine Learning https//id.loc.gov/authorities/subjects/sh85079324.html Techniques/Computational Techniques/First-principles calculations Techniques/Computational Techniques/Machine Learning Techniques/Computational Techniques/Molecular Dynamics Research Areas/Atomic & molecular structure/Potential energy surfaces Research Areas/Electronic structure/Interatomic & molecular potentials Ilyes Batatia Batzner, Simon Kovács, Dávid Péter Musaelian, Albert Simm, Gregor N. C. Drautz, Ralf Ortner, Christoph Kozinsky, Boris Csányi, Gábor BOTnet_ACAC_2022_H_transfer ... |
topic_facet |
ColabFit Dataset AgPd_NPJ_2021 Materials Science https//id.loc.gov/authorities/subjects/sh85082094.html Machine Learning https//id.loc.gov/authorities/subjects/sh85079324.html Techniques/Computational Techniques/First-principles calculations Techniques/Computational Techniques/Machine Learning Techniques/Computational Techniques/Molecular Dynamics Research Areas/Atomic & molecular structure/Potential energy surfaces Research Areas/Electronic structure/Interatomic & molecular potentials |
description |
NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. ... |
format |
Dataset |
author |
Ilyes Batatia Batzner, Simon Kovács, Dávid Péter Musaelian, Albert Simm, Gregor N. C. Drautz, Ralf Ortner, Christoph Kozinsky, Boris Csányi, Gábor |
author_facet |
Ilyes Batatia Batzner, Simon Kovács, Dávid Péter Musaelian, Albert Simm, Gregor N. C. Drautz, Ralf Ortner, Christoph Kozinsky, Boris Csányi, Gábor |
author_sort |
Ilyes Batatia |
title |
BOTnet_ACAC_2022_H_transfer ... |
title_short |
BOTnet_ACAC_2022_H_transfer ... |
title_full |
BOTnet_ACAC_2022_H_transfer ... |
title_fullStr |
BOTnet_ACAC_2022_H_transfer ... |
title_full_unstemmed |
BOTnet_ACAC_2022_H_transfer ... |
title_sort |
botnet_acac_2022_h_transfer ... |
publisher |
ColabFit |
publishDate |
2023 |
url |
https://dx.doi.org/10.60732/88a37621 https://materials.colabfit.org/id/DS_ztlvjmuwskom_0 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://doi.org/10.48550/arXiv.2205.06643 https://github.com/davkovacs/BOTNet-datasets |
op_rights |
MIT License https://opensource.org/licenses/MIT mit |
op_doi |
https://doi.org/10.60732/88a37621 |
_version_ |
1797567408704061440 |