Catalysts that failed the conformer search for one or all of the three intermediates, were discarded. For the remaining catalysts we use the assembled TMC graph to get Morgan fingerprints with a radius of 3, and use this fingerprint to calculate Tanimoto scores. For all pairs of complexes that have similarity above 0.6 we randomly discard one of the complexes in the pair. This is done to keep diversity of the selection high and left us with a pool of 387 catalysts with 1 neutral ligand and 235 catalysts with 2 neutral ligands. Subsequently, DFT single points are performed on the top 10 lowest energy conformers for each intermediate in each catalyst. The conformers yielding the lowest DFT energies are then used to re-compute the catalyst score (without SA modification). The DFT single points are performed at the def2-TZVP/PBE level of theory. For all DFT related details see section S5.2 in the SI.