The water dataset is an extxyz dataset for potential energy surface training and evaluation examples involving water systems. It contains atomic coordinates, unit-cell information, energies, and forces for water molecular systems in different configurations and is a standard benchmark dataset for developing and validating machine-learned interatomic potential methods such as MACE.
The original complete file dataset_1593.xyz contains 1,593… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/water.
