In order to address this question, we recall that the first step of an adsorption study typically involves the characterization of the adsorbent's pore volume by recording a nitrogen or argon adsorption isotherm at low temperature. At the same time, the pore volume can also be directly computed from the crystal structure and, being foremost a geometric property, carries less uncertainty related to force field parameters than, e.g., the simulation of a CO 2 adsorption isotherm. These calculations assume a defect-free, infinite crystal, which is impossible to obtain experimentally. While some deviations from the experimental pore volume can therefore be expected, large deviations indicate that the crystal structure is not representative of the actual sample. We therefore propose using the pore volume as a basic consistency check.