First a GFN-FF force-field optimization is performed on the attached ligands, with the core atoms fixed. Then a GFN2-xTB optimization is performed with the same constraints. The third optimization removes the constrains on the core, except on the Mo atom and the attached N x H y moiety. During the final optimization, all atoms except the Mo atom and the N x H y moiety are constrained. This is done to prevent any detachment of the N x H y moieties during optimizations in the GA runs.