In the field of nanoporous framework materials, many computational screening studies have focused on adsorption properties, and the literature on the topic from the past 15 years is extensive: we refer the reader to Ref. 206 for a recent review. In addition to its relevance for applications, this focus on screening of thermodynamic adsorption properties (for pure components or fluid mixtures) is explained by the fact that these quantities can be obtained with reasonable accuracy using classical Monte Carlo simulations based on the frameworks' structures. The low computational cost of these calculations made them ideal for application at the scale of thousands to hundreds of thousands of materials.