In the case of POCs, the window diameters are calculated using PyWindow 31 for each window in each extracted conformer. These are then used to derive the KDE for the POC system (Figure ). Using the distribuVon of pore apertures to predict guest selecVvity has been previously used to idenVfy POCs for xenon/krypton separaVons; 32 the published cage window distribuVon is commensurate with the results we observe with our workflow.