We used the MolSSI QCArchive Server (MQCAS) to store and distribute geometry optimizations with the geomeTRIC optimization driver and the Psi4 quantum chemistry package as backends. Optimized QM geometries were downloaded from the MQCAS, then filtered to remove cases where the bonding pattern changed on optimization, as well as issues which pose other problems for the openforcefield toolkit v0.4.1, 62 e.g. undefined stereochemistry, missing torsion terms, or inability to assign AM1-BCC charges. Details can be found in Supporting Information section 1.1.3.