rMD17 ...

A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements. ...

Bibliographic Details
Main Authors: Christensen, Anders S., O. Anatole Von Lilienfeld
Format: Dataset
Language:English
Published: ColabFit 2023
Subjects:
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
Orca
Online Access:https://dx.doi.org/10.60732/682fe04a
https://materials.colabfit.org/id/DS_8rafgy0ly6bt_0
id ftdatacite:10.60732/682fe04a
record_format openpolar
spelling ftdatacite:10.60732/682fe04a 2024-04-28T08:35:15+00:00 rMD17 ... Christensen, Anders S. O. Anatole Von Lilienfeld 2023 chemical/x-xyz https://dx.doi.org/10.60732/682fe04a https://materials.colabfit.org/id/DS_8rafgy0ly6bt_0 en eng ColabFit https://doi.org/10.48550/arXiv.2007.09593 https://doi.org/10.6084/m9.figshare.12672038.v3 Creative Commons Zero v1.0 Universal https://creativecommons.org/publicdomain/zero/1.0/legalcode cc0-1.0 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/10.60732/682fe04a 2024-04-02T12:53:40Z A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements. ... 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
Christensen, Anders S.
O. Anatole Von Lilienfeld
rMD17 ...
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 A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements. ...
format Dataset
author Christensen, Anders S.
O. Anatole Von Lilienfeld
author_facet Christensen, Anders S.
O. Anatole Von Lilienfeld
author_sort Christensen, Anders S.
title rMD17 ...
title_short rMD17 ...
title_full rMD17 ...
title_fullStr rMD17 ...
title_full_unstemmed rMD17 ...
title_sort rmd17 ...
publisher ColabFit
publishDate 2023
url https://dx.doi.org/10.60732/682fe04a
https://materials.colabfit.org/id/DS_8rafgy0ly6bt_0
genre Orca
genre_facet Orca
op_relation https://doi.org/10.48550/arXiv.2007.09593
https://doi.org/10.6084/m9.figshare.12672038.v3
op_rights Creative Commons Zero v1.0 Universal
https://creativecommons.org/publicdomain/zero/1.0/legalcode
cc0-1.0
op_doi https://doi.org/10.60732/682fe04a
_version_ 1797567392543408128

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