Once the adsorption vector is established, construction of arbitrarily large adsorbates can be achieved through the adsorbates graph and simple geometric rules. Since adsorbate graphs are not always readily available, CatKit provides tools for enumeration of unique molecular topologies. Figure illustrates the automated generation of CH 3 adsorbates on (321) terrace sites. Further details regarding adsorbate structure generation and enumeration algorithms can be found in the SI file.