RPBE/D3/zd - Water datasets
- Montero de Hijes, Pablo 1
- Dellago, Christoph 1
- Jinnouchi, Ryosuke
- Schmiedmayer, Bernhard
- Kresse, Georg
-
1
University of Vienna
info
Editor: Zenodo
Ano de publicación: 2024
Tipo: Dataset
DOI:
10.5281/ZENODO.10723405
lock_openAcceso aberto editor
Resumo
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