Cho et al., studied several mesoporous MOFs by employing adsorption measurements paralleled with X-ray crystallography to obtain a detailed picture of adsorbate location during different stages of adsorption for several MOFs. A similar approach was employed separately by Krause et al. to discover the pore filling mechanism within hierarchical MOFs to discover the adsorbate behaviour before negative gas adsorption. This work demonstrated that both molecular simulation and X-ray diffraction agreed in the description of pore filling. Recently, Dantas et al. suggested an approach to compartmentalise adsorption isotherms as the sum of isotherms for individual pore compartments. Molecular simulation can readily predict gas adsorption based on the crystal structure of MOFs. Neimark and coworkers and also shown how to generate theoretical isotherms corresponding to the individual pore compartments of the MOFs PCN-224 and ZIF-412 using Monte Carlo simulations. The above studies used visual markers from the crystal structure to identify the pore limits, which may be straightforward for some systems, but this may prove nebulous in porous materials with a complex pore system. Pore size distributions can be computed for a void space within a porous material by geometric and stochastic ray tracing techniques. In particular, an approach employed by the widely used software package Zeo++ describes a pore structure with lower and upper bounds of pore diameters and a pore size distribution histogram. These approaches enable an assessment of pore structure from different perspectives and have been used in both an automated and high-throughput manner. Researchers used this description to better measure pore spaces, better than one-dimensional numerical descriptors, such as smallest pore diameter.