Figure 1:

The automated benchmark workflow was deployed in-house by all partners and allowed consistent benchmarking of proprietary datasets. After checking that the molecules are compatible with the OpenFF force field (”Validation”), it generates up to 10 conformers per molecule (”Conformer Generator”), optimizes the conformers first with a QM method (”QM Minimization (Psi4)”) and then with various MM methods (”MM Minimization”). Finally, the non-proprietary data is extracted and plots are generated for the comparison of results (”Analysis”).