The chemical space in the field of catalysis is also too vast to be explored exhaustively and traditional approaches are often limited to existing experimental insights which are relatively costly. As such, it is also desirable to begin developing a rigorous informatics approach to the study of catalysts, beginning at the computational level. Informatics based searching techniques are dependent upon a representation of each potential system of interest so that they can be uniquely identified by a computer for all subsequent processing. These representations are often based on the symmetries of a given chemical system, such as bonds of molecular graphs, or the point group symmetries of bulk structures. Such representations are challenging for catalytic systems as they must contain all the complexities of both of these chemical spaces.