Published February 28, 2024
| Version v1
Dataset
Open
RPBE/D3/zd - Water datasets
Creators
- 1. Universität Wien
- 2. University of Vienna
Description
RPBE/D3/zd - Water datasets in the VASP MLFF format. It includes energy, forces, and the stress tensor.
ML_AB_dataset_1: ~64 water molecules, 1495 configurations.
ML_AB_dataset_2: ~64 water molecules, 662 configurations.
ML_AB_128h2o_validation: ~128 water molecules, 40 structures.
For more details, see preprint:
https://doi.org/10.48550/arXiv.2312.15213
Files
Files
(35.9 MB)
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md5:40caf2f6ac966e54165db5a1fe03b263
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1.2 MB | Download |
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md5:c5a3cd5e56aba5465126f2c0c3964084
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23.9 MB | Download |
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md5:ff163543bd337d4ea29139b8c4eb018a
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10.8 MB | Download |
Additional details
Related works
- Is published in
- Preprint: arXiv:2312.15213 (arXiv)