Explore the molecular datasets available for training and benchmarking machine learning interatomic potentials.
OMol25
Over 100 million DFT calculations of organic and inorganic molecules including transition metal complexes and electrolytes.
OMol25 Electronic Structures
Raw ORCA outputs, GBW files, and density matrices from the OMol25 calculations for advanced electronic structure analysis.
OMC25
25+ million structures of organic molecular crystals from relaxation trajectories.