The GA went through several iterations and the results from the first iterations helped apply constraints that improved GA performance. Early iterations of the GA would heavily favor evolution of molecules with multiple amines. An examination of the results revealed that this was due to the fact that the amines on the ligands would form bonds to molybdenum for one of the intermediates in the scoring function but not the other. Which would lead to misleadingly low reaction energies and therefore high probabilities for mating pool selection. Molecules such as this was observed to have extremely poor reaction energies at the DFT level. An example of this is shown in figure . Figure also shows an extreme case where the primary amines boosted the score. Therefore the GA was exploiting an artifact in the xTB level of theory to evolve molecules it would think were suitable, when in reality they were not. It was decided to restrict the GA ability to create such amine rich molecules. If a molecule after mating had more than one primary amine, these were replaced with hydrogens. This proved to significantly increase diversity in the final populations as the GA could no longer simply latch on to amine saturated molecules that would seemingly outperform any other molecules at the xTB level.