Further, the most exhaustive and broad searches of this chemical space are necessarily limited to information which is not dependent on DFT calculations. For this purpose, the graph structure of a molecule is ideal as it effectively partitions gas-phase chemical space into structural representations which are unique to possible local-minima in energy; similar to local-minima utilized in micro-kinetics models for prediction of catalytic selectivity and reactivity. However, these representations alone are insufficient for catalytic structures and must begin from a representation of the bulk and extend to surface adsorption. However, standard materials informatics takes a much different approach to computational screening, often relying upon non-localized properties of a given bulk unit cell, which are unsuitable for localized adsorption effects.