The objective for the GA is to find suitable ligands that combined with the Mo atom can form organometallic catalysts that effectively catalyze the first protonation (Mo N 2 Mo N 2 H + ) and first reduction (Mo N 2 H + Mo N 2 H) reaction steps in the Schrock cycle. The main design considerations for such an approach are the number of coordinating ligands, the choice of coordinating atoms in the ligands and the stereoisomers for 3D catalyst structures.