Performance of Sage and DE-FF Parameters on the fragmented Wang dataset.33 The “Max. RMSD” reports the maximum root mean square deviation between relaxed quantum chemistry and molecular mechanics geometries across a torsion scan (averaged over all scans). The “RMS ΔE” reports the root mean square difference between MM and QM potential energy surfaces.
| Max. RMSD (Å) | RMS ΔE (kcal mol−1) | |
|---|---|---|
| Sage (OpenFF 2.0.0) | 0.650.700.61 | 1.101.141.05 |
| DE-FF | 0.650.690.60 | 1.161.221.10 |