The modern world is dependent on heterogeneous catalysis, which is essential to important industrial processes in synthesizing high-demand chemicals and materials. There are many catalytic systems of interest which need to be described in great detail, such as upgrading heavy crude oils and converting small molecules like carbon monoxide (CO), carbon dioxide (CO 2 ), and methane (CH 4 ) into larger and more valuable compounds such as ethylene or hydrocarbon fuels. Acquiring intimate knowledge of both adsorbed and gas-phase species for one industrially relevant process on a single catalyst is both time consuming and challenging, motivating the need for a quick and accurate high-throughput prediction and screening method for novel catalysts and reaction conditions.