OneScience-Group/NEP

NEP Dataset Description The NEP dataset provides example data for training materials potentials with OneScience-Group/NEP. It includes several materials systems, such as AuAg, Cu, HfO2, and LiSiC, in pwmat/movement, pwmlff/npy, and extxyz formats. The dataset contains atomic coordinates, cell information, energies, and forces for different configurations of these systems. It is intended as a standard benchmark for learning and validating machine-learning interatomic… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/NEP.