Matbench Discovery - Data Files

These are the v1 data files for Matbench Discovery, a benchmark for machine learning energy models on inorganic crystal stability prediction from unrelaxed structures. It contains relaxed structures of the MP training set, initial+relaxed structures of the WBM test set, plus several checkpoints for models trained on this data specifically for this benchmark.

For a description of each file, see https://matbench-discovery.materialsproject.org/contribute#--direct-download.

The full MPtrj training set containing 1.3M structures along with their energies, forces, stresses and magmons is available at https://figshare.com/articles/dataset/23713842.