The Schrock catalyst was used as a structural reference, where the quadridentate (] HIPT N 3 N]) ligand has three anionic coordinating sites in the equatorial position and one neutral coordinating site in the axial position. In the Schrock cycle the Mo atom has oxidation states in the range (III-VI) . The first intermediate of the cycle (Mo N 2 ) has an oxidation state of III. In order for our neutral catalysts to follow the same oxidation scheme, the catalysts should have exactly three anionic ligands. As such, the GA is designed to explore chemical space for catalysts with 3 anionic and either 1 or 2 neutral ligands. Which means that the Mo will have trigonal bipyramidal or octahedral coordination environments in the 1 and 2 neutral ligand cases respectively. Ligands of the same type (neutral or anionic) are constrained to be identical. The coordination environments of the molybdenum is set as input parameter to the GA, and it will therefore only search for one configuration at a time.