Another early issue was the possibility of a detachment of the N x Hy moieties during the xTB optimizations in the scoring functions. An example of this is shown in figure . This could also lead to artificially low scores. To prevent this, constrains were added to the Mo and N x Hy and a full relaxation within the GA was not performed. This would prevent the detachment of the moieties at the cost of only optimizing to a partially relaxed structure. This was deemed sufficient for the coarse screening of conformers within the GA. When the conformer search was performed in the DFT verification, the structure was allowed to fully relax in the scoring function.