Given a catalyst defined by a set of ligands, the coordinating atom and catalyst coordination environment is selected in a pre-screening process. An illustration of the pre-screening is shown in Figure . The first step (1) is to find the coordinating atom in the ligands. Here, SMARTS pattern matching is used to find suitable coordinating atoms for either neutral or anionic ligands. For neutral ligands this entails carbenes, phosphines, amines or oxygens and for anionic ligands this is hydroxides, amines, halogens or SP3/SP2 carbons. Then, for all matching coordinating atom candidates the bonding energy between the ligand and a Mo N 2 core is calculated using an xTB-FF optimization followed by a GFN2-xTB single point (SP) calculation. The atom yielding the lowest ligand bonding energy is then selected as coordinating atom and the 2D graph of the catalyst can be defined. Subsequently (2), we find the catalyst stereoisomer. Different permutations of the ligands in the 3D structure are created and afterwards optimized with a xTB-FF optimization followed by a GFN2-SP calculation. The stereoisomer with the lowest energy is then chosen as the final catalyst structure which is embedded to create the final 3D intermediates that are evaluated in the scoring function.