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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Bibliographic Details
Main Author: Schaefer, Christian
Format: Dataset
Language:English
Published: Zenodo 2023
Subjects:
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.10684562
https://zenodo.org/doi/10.5281/zenodo.10684562
id ftdatacite:10.5281/zenodo.10684562
record_format openpolar
spelling ftdatacite:10.5281/zenodo.10684562 2024-03-31T07:54:50+00:00 NEP models for PTAF including PES and dipole ... Schaefer, Christian 2023 https://dx.doi.org/10.5281/zenodo.10684562 https://zenodo.org/doi/10.5281/zenodo.10684562 en eng Zenodo https://dx.doi.org/10.1021/jacs.3c12829 https://dx.doi.org/10.5281/zenodo.10255267 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 dataset Dataset 2023 ftdatacite https://doi.org/10.5281/zenodo.1068456210.1021/jacs.3c1282910.5281/zenodo.10255267 2024-03-04T13:48:10Z (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. ... 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
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 Dataset
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://dx.doi.org/10.5281/zenodo.10684562
https://zenodo.org/doi/10.5281/zenodo.10684562
genre Orca
genre_facet Orca
op_relation https://dx.doi.org/10.1021/jacs.3c12829
https://dx.doi.org/10.5281/zenodo.10255267
op_rights Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
cc-by-4.0
op_doi https://doi.org/10.5281/zenodo.1068456210.1021/jacs.3c1282910.5281/zenodo.10255267
_version_ 1795036088810602496

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