OneScience-Group/ani1x

ANI-1x Dataset Description The ANI-1x dataset is a molecular-configuration dataset for training and evaluation. The data package contains training, validation, and test HDF5 shards, along with a statistics JSON file and auxiliary extxyz files. Its fields are consistent with the energy and force fields in the MACE ANI-1x configuration, making it a standard benchmark dataset for learning and validating machine-learning interatomic potentials with MACE. The element set… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/ani1x.