RPBE/D3/zd - Water datasets

  1. Montero de Hijes, Pablo 1
  2. Dellago, Christoph 1
  3. Jinnouchi, Ryosuke
  4. Schmiedmayer, Bernhard
  5. Kresse, Georg
  1. 1 University of Vienna
    info

    University of Vienna

    Viena, Austria

    ROR https://ror.org/03prydq77

Verleger: Zenodo

Datum der Publikation: 2024

Art: Dataset

CC BY 4.0

DOI: 10.5281/ZENODO.10723405 lock_openOpen Access editor

Zusammenfassung

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