The ML model training for tmQM wB97MV follows a very similar methodology to that for tmQM, which was outlined in the 'tmQM ML Model Training' section. In summary, the ASE Atoms objects that the structures in tmQM wB97MV are presented as were converted to graphs and stored in LMDBs using the AtomstoGraphs functionality in OCP. Then, two versions of the dataset were created, one containing all 86,507 structures in tmQM wB97MV, and the other containing the 71,042 neutral structures. The electronic energies were converted to something more akin to a formation energy by a reference correction strategy. The original and corrected distributions, as well as the energies used for each element for this method, are included in the SI (Under 'Energy Distributions' and 'Atomic Energies Used for Reference Correction').