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...
Main Author: | |
---|---|
Format: | Dataset |
Language: | unknown |
Published: |
2022
|
Subjects: | |
Online Access: | https://zenodo.org/record/7112164 https://doi.org/10.5281/zenodo.7112164 |
id |
ftzenodo:oai:zenodo.org:7112164 |
---|---|
record_format |
openpolar |
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 |