The SQLite format molecular dataset contains xyz coordinates, energies, and other relevant properties which were derived automatically by ASE. The reaction database contains reaction energies, indices of the reactants, and products, SMILES of reactants and products. The indices of the reactant and product are the primary key ("index") of the molecular database. Each of the reactions are identified with a key called "rxnindex". The relationship between the molecular and reactions database are shown in Figure . Each of the reactions are unique and even though the molecule to reaction cardinality is shown as many to, each reactions are related to only two molecules. Therefore, the relationship is two to zero or one to many for molecules and reactions.