NEP models for PTAF including PES and dipole

(This version is identical to the previous version 10.5281/zenodo.10255268 with the only change that the nep.txt files are added separately to provide easier interfacing with parsing scripts.) NEP models used in https://doi.org/10.48550/arXiv.2311.09739 and https://doi.org/10.48550/arXiv.2312.05233....

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Main Author: Schaefer, Christian
Format: Other/Unknown Material
Language:English
Published: Zenodo 2023
Subjects:
Orca
Online Access:https://doi.org/10.5281/zenodo.10684562
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record_format openpolar
spelling ftzenodo:oai:zenodo.org:10684562 2024-09-15T18:28:48+00:00 NEP models for PTAF including PES and dipole Schaefer, Christian 2023-12-04 https://doi.org/10.5281/zenodo.10684562 eng eng Zenodo https://arxiv.org/abs/arXiv:2311.09739 https://arxiv.org/abs/arXiv:2312.05233 https://doi.org/10.1021/jacs.3c12829 https://zenodo.org/communities/eu https://doi.org/10.5281/zenodo.10255267 https://doi.org/10.5281/zenodo.10684562 oai:zenodo.org:10684562 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode info:eu-repo/semantics/other 2023 ftzenodo https://doi.org/10.5281/zenodo.1068456210.1021/jacs.3c1282910.5281/zenodo.10255267 2024-07-25T14:40:33Z (This version is identical to the previous version 10.5281/zenodo.10255268 with the only change that the nep.txt files are added separately to provide easier interfacing with parsing scripts.) NEP models used in https://doi.org/10.48550/arXiv.2311.09739 and https://doi.org/10.48550/arXiv.2312.05233. The DFT data is obtained using the ASE ORCA interface with the following parameters: calc = ORCA(label='orcacalc', maxiter=500, charge=-1, mult=1, orcasimpleinput='PBE def2-TZVP TIGHTSCF engrad') train.xyz collects the relevant structures with associated information to train the NEP models on. pes.zip and dipole.zip include inputs (nep.in), final NEP models (nep.txt), as well as loss and scatter plots. Other/Unknown Material Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language English
description (This version is identical to the previous version 10.5281/zenodo.10255268 with the only change that the nep.txt files are added separately to provide easier interfacing with parsing scripts.) NEP models used in https://doi.org/10.48550/arXiv.2311.09739 and https://doi.org/10.48550/arXiv.2312.05233. The DFT data is obtained using the ASE ORCA interface with the following parameters: calc = ORCA(label='orcacalc', maxiter=500, charge=-1, mult=1, orcasimpleinput='PBE def2-TZVP TIGHTSCF engrad') train.xyz collects the relevant structures with associated information to train the NEP models on. pes.zip and dipole.zip include inputs (nep.in), final NEP models (nep.txt), as well as loss and scatter plots.
format Other/Unknown Material
author Schaefer, Christian
spellingShingle Schaefer, Christian
NEP models for PTAF including PES and dipole
author_facet Schaefer, Christian
author_sort Schaefer, Christian
title NEP models for PTAF including PES and dipole
title_short NEP models for PTAF including PES and dipole
title_full NEP models for PTAF including PES and dipole
title_fullStr NEP models for PTAF including PES and dipole
title_full_unstemmed NEP models for PTAF including PES and dipole
title_sort nep models for ptaf including pes and dipole
publisher Zenodo
publishDate 2023
url https://doi.org/10.5281/zenodo.10684562
genre Orca
genre_facet Orca
op_relation https://arxiv.org/abs/arXiv:2311.09739
https://arxiv.org/abs/arXiv:2312.05233
https://doi.org/10.1021/jacs.3c12829
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.10255267
https://doi.org/10.5281/zenodo.10684562
oai:zenodo.org:10684562
op_rights info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
op_doi https://doi.org/10.5281/zenodo.1068456210.1021/jacs.3c1282910.5281/zenodo.10255267
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