In addition to connectivity information, computational chemistry methodologies, including DFT, depend upon 3D coordinates to obtain improved accuracy. These techniques are also critical to refining the selection accuracy of high-throughput results, and often provide the data with which non-geometric methods are trained. As such, it is also important that each enumerated graph representation be coupled with a 3D representation; ideally as close to the relaxed configuration which it is meant to represent as possible. For gas-phase molecules in cheminformatics, this is typically accomplished with force fields. However, no adequately accurate force field currently exist for the interactions between adsorbates and the surface.