NEP models for PTAF including PES and dipole ...
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...
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Zenodo
2023
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| Online Access: | https://dx.doi.org/10.5281/zenodo.10255268 https://zenodo.org/doi/10.5281/zenodo.10255268 |
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ftdatacite:10.5281/zenodo.10255268 2024-02-04T10:03:40+01:00 NEP models for PTAF including PES and dipole ... Schaefer, Christian 2023 https://dx.doi.org/10.5281/zenodo.10255268 https://zenodo.org/doi/10.5281/zenodo.10255268 en eng Zenodo 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.1025526810.5281/zenodo.10255267 2024-01-05T05:14:36Z 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) |
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Open Polar |
| collection |
DataCite Metadata Store (German National Library of Science and Technology) |
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ftdatacite |
| language |
English |
| description |
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.10255268 https://zenodo.org/doi/10.5281/zenodo.10255268 |
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Orca |
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Orca |
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https://dx.doi.org/10.5281/zenodo.10255267 |
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Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 |
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https://doi.org/10.5281/zenodo.1025526810.5281/zenodo.10255267 |
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