We used a nitrogen probe molecule with 1.86 Å radius and obtained 14 geometric features (Supporting Information Table ). For chemical features, we computed revised autocorrelations (RACs) of MOFs using molSimplify . RACs are a class of molecular descriptors that contain relationships of the heuristic atomic properties (i.e., nuclear charge (Z), identity (I), topology (T), electronegativity (χ), and covalent radius (S)). The products and differences of these atomic properties are calculated over a bond difference, with a maximum bond path (d) of three. The scope of the RACs considered include the metal (metal-centered RACs), linker coordinating atoms (linker-connecting RACs), functional group (functional group RACs), full linker (full-scope linker RACs), and full unit cell (full-scope RACs). With a maximum depth of three, there are 160 possible RACs, and removing constant features leaves a total of 134 RACs (Supporting Information Table ).