We format our datasets into standard JSONs here that can either be user constructed using standard tools from rdkit 30 and pymatgen or using our in-built scripts that handle construction and formatting (Figure ). These scripts parse molecular and spin information from an xyz and include it in the resultant database file. Initial bonding guesses can optionally be handled by rdkit. The resulting json has a few notable data structures used to write DFT input files and perform subsequent machine learning: