Structures required preprocessing before they could be featurized. This was partially accomplished with the solvent removal and atomic overlap removal functions in the Python package molSimplify v1.7.2. We performed any additional structural cleaning manually in the crystallographic visualization and editing software, Mercury v2022.3.0. 54 Additional cleaning primarily included removing any unbound and/or disordered atoms that were not corrected by molSimplify and adding missing hydrogen atoms to structures. Some structures required slight modifications from the native CCDC structure to match alterations that were reported by the authors of the publication associated with the isotherm data. We changed elemental identities of metals or metal ratios in Mercury and used the molSimplify MOF functionalization capability to add functional groups to linkers. We did not perform any structural optimization. We analyzed structure topology with the CrystalNets Julia package. The digitized isotherms and cleaned structure files are available at the following Zenodo repository 56 : .