The scoring function in the GA takes a catalyst structure defined by the ligands, coordinating atoms and stereoisomers, calculates reaction energies for the first two reaction steps of the Schrock cycle based on 4 different conformers of the selected stereoisomer/coordination atom combination and yields two reaction energies. These are combined to give the final score for the GA to optimize. The reaction energies are obtained by structure optimizations of the embedded intermediates with GFN2-xTB . Reaction energies are based only on electronic energies to limit computation time in each generation. This approximation is supported by the fact that the reaction steps only involve proton and electron transfers, such that possible vibrational contributions are minor. The RDKit ETKDG method is used to go from SMILES representations to 3D structures. We apply an energy cutoff for the conformers where conformers with an energy higher than 20 kcal/mol relative to the lowest energy conformer are discarded. Additionally, a connectivity check is performed on the conformer geometry before and after optimization based on the overlap charge density from an extended Hückel calculation in RDKit with an overlap threshold of 0.15. If bonds are breaking during optimization, the conformer is discarded and can not be used for computing the score.