MaterialsAtlas Dataset
Alexandria Materials Database >640,000
materials sciencedatabaseDFTcrystal structuresphononshigh-throughputgenerative models
A comprehensive materials database featuring crystal structures, geometries, phonon data, and benchmarks. Includes datasets for 3D, 2D, and 1D materials, optimized with PBE and PBEsol functionals, and offers access to generative models and POTCARs.