For the charge separation descriptor, an in-house code was developed to compute the averaged spatial overlap of the cube files for electron and hole injection. The parabolic approximation implemented in sumo library 67 was used to compute effective masses of electrons and holes based on the electronic bands' dispersion in the reciprocal space. More details about the DFT calculations can be found in the Supporting Information. Structural analysis was performed with the CSD substructure search Python API via SMARTS, and we used CrystalNets.jl 60 for topology analysis. It was necessary to consider flexible SMARTS definition, i.e. not explicitly specifying aromaticity or unsaturations, for proper recognition with the CSD substructure search due to incompatibilities in bond lengths.