The quality of the initial guess is dependent upon the accuracy of the atomic-radii used. As additional data becomes available, these values can be modified using machine learning tech-niques to improve their accuracy. It is important to note that such methods will become specific to the type of calculation parameters used to produce the data. As such, we have chosen to use general values, specifically the defaults used in the Atomic Simulation Environment (ASE) software package. Beyond single atom adsorption there is also a need for an "adsorption vector". This vector is based on the observation that multi-atom adsorbates tend to either bond along the surface, or align orthogonal to it. Since bonded atoms are accounted for in the graph enumeration, non-bonded atoms are assumed to align with a locally-orthogonal basis vector. i.e. the adsorption vector. For each adsorption site, this vector is determined from information in the adsorption graph differently depending on the connectivity of the site.