Fig. 1

Computational benchmarks, in which we compare results from our workflow to previously computed adsorption and surface energies. Surface energy benchmarks are from Tran et al.⁶ Note that our workflow may not include surface reconstructions accounted for in the benchmarking set, which may account for small deviations. Calculated adsorption energy benchmarks are from Wellendorf et al.¹⁰ and include chemisorption energies corresponding to materials and crystal facets featured in the CE27 database. Data for both chemisorption and surface energy benchmarks are from calculations using the PBE functional. A table is provided in the Supplementary Informtation that includes details on surface facets and data for surface and adsorption energies