Once adsorption sites have been identified, a graph of the slab adjoined with the adsorption sites can be produced. With this adsorption graph, each enumerated configuration produces a unique connectivity matrix based only on the geometry of the bulk system. In this way, each possible adsorption structure can be represented via a consistent and unique procedurally generated graph. This creates a convenient framework for predicting properties of adsorption structures which are independent of optimized slabs or adsorption structure geometries. This type of representation is necessary for facilitating a high-throughput workflow.