As global metrics of merit, we use root mean squared deviation in geometries between MM optimized and QM optimized conformers (RMSD), torsion fingerprint deviation (TFD), and error in relative conformer energies (ΔΔ𝐸 or ddE) as described in a previous work by Lim et al. TFD is a weighted metric of deviations in dihedral angles which overcomes the limitations of RMSD. Only 24 molecules out of the whole set of 73301 molecules fail to generate TFDs; this happens when a molecule has no non-terminal rotatable bonds. Overall, errors in torsions are well captured by the TFD metric, and a lower TFD value means the geometry is close to the reference structure.