As representative examples, we discuss in section S3 the properties of the two high-performing MOFs, VASFON and MOCHIW, as well as the two low-performing MOFs, BETGUE and EVOMOR, introduced in Figure . Specifically, we provide for each MOF the adsorption isotherms (Figure ), diffusivities (Figure ), breakthrough cycle profiles (Figure ) and process-level Pareto plots (Figure ). The plots enable a in-depth analysis of how the inclusion of molecular diffusion affects each step of the multi-scale performance evaluation.