There are many more similar structures in the CoRE-MOF data base than we have listed here. The ones that are listed are those in which there are no cross references in the original articles of the corresponding similar structures.

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Fig. 4. [**Deliverable capacity of the 10 materials that are most similar to the best performing 13 zeolites (a) respectively 20 MOFs (b) with respect to PerH**]{}.

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Fig. 5. [**The deliverable capacity and heat of adsorption of zeolites**]{}. (a) The deliverable capacity and heat of adsorption of all zeolites (data from Simon [*et al.*]{} ([*1*]{})). (b) Four reference structures IFR, LEV, VSV and BIK were chosen and for each of them we show the 500 geometrically most similar materials (with respect to our topological descriptor) highlighted on the plot from (a). The optimal heats of adsorptions for these subsets are depicted with the vertical lines in (a).  \
Fig. 6. [**Mapper plot generated by performing Topological Data Analysis (TDA) on the subgroups of top-performing zeolites (top 1%) for methane storage application.**]{} Nodes in the network represent clusters of materials with similar pore shapes and edges connect nodes that contain structures in common. Each material is represented by its 