Training set of water MLPEPPER Charge Model
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| Formato: | Recurso digital |
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Zenodo
2025
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| _version_ | 1866902288945119232 |
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| author | Adams, Charlie |
| author_facet | Adams, Charlie |
| contents | <p>The data here contains all the files required to train the new nagl-mbis charge model. <br>The ESPs will need to be rebuilt from the MBIS multipoles. <br>The scripts to do this can be found here https://github.com/bismuthadams1/charge_paper. </p> <p>AIMNET2 geometry optimizations, wb97x/def-tzvpp singlepoints</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_14971551 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Training set of water MLPEPPER Charge Model Adams, Charlie <p>The data here contains all the files required to train the new nagl-mbis charge model. <br>The ESPs will need to be rebuilt from the MBIS multipoles. <br>The scripts to do this can be found here https://github.com/bismuthadams1/charge_paper. </p> <p>AIMNET2 geometry optimizations, wb97x/def-tzvpp singlepoints</p> |
| title | Training set of water MLPEPPER Charge Model |
| url | https://doi.org/10.5281/zenodo.14971551 |