• IRMOF-1 is the second-most reproduced sample after CuBTC. It is surprising to observe the wide spread of measured values; only the comparison with the crystal structure allows to evaluate the quality of the sample and its desolvation. In a 2015 report, Sarkisov showed how computationally generated defects in the IRMOF-1 crystal structure impact gas adsorption, explaining deviations between experimental isotherms and those computed from the perfect crystal. When comparing the measured to the geometric pore volume for all matched characterization isotherms, their ratio falls in the 75 % to 110 % range only in 35 % of the cases. In the remaining reports, the isotherms were likely measured on MOFs that were non-porous (because of narrow channels, unremoved solvent or collapsing upon desolvation) or that displayed other significant deviations from their expected theoretical crystal structure. In these MOFs, we can not expect molecular simulations to accurately predict the experimental uptake for any adsorbate, since the pore volume of the sample does not match the one of the provided crystal structure. The full pipeline is provided in the GitHub repository () in the form of Jupyter notebooks. The repository also contains the refcodes of CSD structures and the filenames of the NIST-ISODB isotherms matched in this work.