To understand how each forcefield scored in both energetics and geometries we rerported in Figure the percentage of conformers within certain threshold values of both |ddE| and RMSD with respect to QM reference. The trend in scoring both metrics is consistent with that reported separately in Figure , 3a and 3c, showing that the qualitative ordering of force fields from highest agreement to both QM energies and geometries goes as OPLS4 CST Ultimately, we assessed the performances of OpenFF-2.0.0, GAFF-2.11 and OPLS4 on charged and neutral molecules of the public dataset (i) (Figure and Table ). Overall, charged molecules feature a more negative ddE mean distribution than neutral molecules according to all FFs. In OPLS4 DEF this difference was largest (ddE charged = -2.54±0.12 kcal/mol, ddE neutral = -0.78±0.02 kcal/mol). Training custom parameters in OPLS4 CST reduces the discrepancy (ddE charged = -2.08±0.11 kcal/mol, ddE neutral = -0.63±0.02 kcal/mol) to a comparable level with OpenFF-2.0.0 and GAFF-2.11 (ddE charged = -2.07± 0.12 kcal/mol, ddE neutral = -1.00±0.03 kcal/mol and ddE charged = -1.51±0.12 kcal/mol, ddE neutral = -0.98± 0.03 kcal/mol, respectively). No major geometric differences were seen for charged versus neutral molecules, the greatest divergence in the RMSD mean distribution is only 0.1 Å for OPLS4 DEF (Table ).