This method can later be used in a screening procedure that relies on inexpensive descriptors to filter out obviously undesirable structures, retaining only the promising structures for the final ML model evaluation. To achieve this, as previously explained in the methods, only 3D MOF structures with an LCD above 4 Å are retained, as they possess an affinity then a filter on the LCD value (above 4 Å), (iii) a pre-evaluation of the Xe/Kr selectivity at infinite dilution using the grid-based method, and (iv) finally the ML evaluation to keep only structures above a certain threshold of ambient-pressure selectivity (e.g. 30). We could eventually evaluate more thoroughly the top structures using GCMC simulations, ab initio calculations or adsorption experiments.