The reported crystal structures of the MOFs were used without modification and supercell structures generated such that the minimum cell length was greater than 12 Å. Geometric features for the MOFs were calculated using the Zeo++ code. Pore volumes were computed using probe size 3.4 Å, equivalent to the kinetic diameter of Ar. Pore size distributions were produced using the pore size distribution method with the "-vpsd" flag in Zeo++. This produces thousands of sampled points throughout the unit cell that define the pore size at that point. The distribution of pore sizes for the sampled points was estimated using kernel density estimation (KDE) employed by statsmodels, which approximates density with a series of positive functions, K to produce the continuous function ρ(y):