Many-body machine learning models for water, acetonitrile, and methanol

GDML, GAP, and SchNet models trained on 1-, 2-, and 3-body energies and forces of water, acetonitrile, and methanol. Energies and forces were computed at the MP2/def2-TZVP level of theory in ORCA v4.2.0. Data sets, training scripts, and analyses of these potentials are available here. Applications o...

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Main Author: Maldonado, Alex M.
Format: Dataset
Language:unknown
Published: 2022
Subjects:
Orca
Online Access:https://zenodo.org/record/7112164
https://doi.org/10.5281/zenodo.7112164
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spelling ftzenodo:oai:zenodo.org:7112164 2023-05-15T17:53:29+02:00 Many-body machine learning models for water, acetonitrile, and methanol Maldonado, Alex M. 2022-09-25 https://zenodo.org/record/7112164 https://doi.org/10.5281/zenodo.7112164 unknown doi:10.5281/zenodo.7112163 https://zenodo.org/record/7112164 https://doi.org/10.5281/zenodo.7112164 oai:zenodo.org:7112164 info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode info:eu-repo/semantics/other dataset 2022 ftzenodo https://doi.org/10.5281/zenodo.711216410.5281/zenodo.7112163 2023-03-11T00:52:08Z GDML, GAP, and SchNet models trained on 1-, 2-, and 3-body energies and forces of water, acetonitrile, and methanol. Energies and forces were computed at the MP2/def2-TZVP level of theory in ORCA v4.2.0. Data sets, training scripts, and analyses of these potentials are available here. Applications of these models on molecular dynamics simulations are found here. Dataset Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description GDML, GAP, and SchNet models trained on 1-, 2-, and 3-body energies and forces of water, acetonitrile, and methanol. Energies and forces were computed at the MP2/def2-TZVP level of theory in ORCA v4.2.0. Data sets, training scripts, and analyses of these potentials are available here. Applications of these models on molecular dynamics simulations are found here.
format Dataset
author Maldonado, Alex M.
spellingShingle Maldonado, Alex M.
Many-body machine learning models for water, acetonitrile, and methanol
author_facet Maldonado, Alex M.
author_sort Maldonado, Alex M.
title Many-body machine learning models for water, acetonitrile, and methanol
title_short Many-body machine learning models for water, acetonitrile, and methanol
title_full Many-body machine learning models for water, acetonitrile, and methanol
title_fullStr Many-body machine learning models for water, acetonitrile, and methanol
title_full_unstemmed Many-body machine learning models for water, acetonitrile, and methanol
title_sort many-body machine learning models for water, acetonitrile, and methanol
publishDate 2022
url https://zenodo.org/record/7112164
https://doi.org/10.5281/zenodo.7112164
genre Orca
genre_facet Orca
op_relation doi:10.5281/zenodo.7112163
https://zenodo.org/record/7112164
https://doi.org/10.5281/zenodo.7112164
oai:zenodo.org:7112164
op_rights info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/4.0/legalcode
op_doi https://doi.org/10.5281/zenodo.711216410.5281/zenodo.7112163
_version_ 1766161198371307520

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