For the OpenFF force field family (SMIRNOFF99Frosst, Parsley and Sage) and GAFF-2.11, we assigned AM1 Mulliken-type partial charges with bond-charge corrections (AM1-BCC charges). Partial charges were generated using the antechamber software package provided within the AmberTools. Parameters for the OpenFF family were assigned using the Open Force Field toolkit, whereas for GAFF-2.11 force field, we used tleap 27 via openmoltools. For OPLS4 charge and parameter assignment was performed using Schrödinger Maestro. Available pre-computed general purpose (default) parameters were applied. Also, molecule specific custom parameters were derived using the default approach with the ffbuilder tool. This approach checks for missing parameters and if necessary derives new ones based on QM calculations (B3LYP/6-31G* level geometry optimization followed by singlepoint M06-2X/cc-pVTZ(-f) calculations). Custom OPLS4 parameters were derived for 9057 dihedrals for the public set of 10,121 molecules, indicating the overall set of molecules is rather diverse. OpenFF 2.0.0 only contains 174 torsion parameters, whereas OPLS4 uses a library of 147K or more diverse torsions as reported for OPLS3e, before addition of these custom parameters. Upon recommendation of scientists from Schrödinger, we used the ffld server command line tool to perform OPLS4 optimizations (see Supporting Information for more details). This tool contains the latest version of the force field and includes features such as virtual sites. The command used was $SCHRODINGER/utilities/ffld server -imae <input structures> -omae <output structures> -opt -OPLSDIR <path/to/oplsdir> -cutoff 999 -min verbose 1 to perform the optimization with custom OPLS4 parameters and $SCHRODINGER/utilities/ffld server -imae <input structures> -omae <output structures> -opt -cutoff 999 -min verbose 1 to perform the optimization with default parameters.