The low-pressure selectivity provides a first intuition of the selectivity at higher pressure, as demonstrated in our previous work showing a correlation between the selectivity at both pressures. If we adopt the Gibbs free energy formalism (Equation ), which corresponds to a logarithmic transform of the selectivity values, Figure confirms and highlights this correlation. We can also note that although a majority of structures have similar selectivity in both pressure conditions, a handful of structures experience a selectivity drop at higher pressure. The zero-loading selectivity is always higher or similar to the ambient-pressure one, it gives therefore a solid ground on which to build an efficient prediction model. On top of this, in order to build a good prediction model we need to add explanatory descriptors related to this selectivity drop phenomenon. One of the main causes to the selectivity drop being the presence of bigger pores that are less attractive xenon, therefore additional information on the pore size distributions or the energy landscape would be helpful for this task. To incorporate information on the pore size diversity of the materials, we carry out statistical measurements on the PSD. By analyzing them, we detect explanatory factors at the origin of the observed selectivity drop. A high degree of multi-modality in the distribution would mean a diverse set of pores, which can lead to a selectivity drop if the pores are significantly different one from another. The more distant is the average pore size from the largest cavity diameter the higher the chance of observing a selectivity drop, because a big difference between the pore sizes brings about a lower selectivity. All these statistics are designed to give as much knowledge as possible on a hypothetical selectivity drop and on the quantitative estimation of its magnitude.