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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| Format: | Dataset |
| Language: | English |
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Zenodo
2023
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| Online Access: | https://dx.doi.org/10.5281/zenodo.10684562 https://zenodo.org/doi/10.5281/zenodo.10684562 |
| Summary: | (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. ... |
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