However, the "delta_G0_298_900" value is somewhat close to its optimal value, resulting in a negative contribution in this specific prediction. The remaining features have negligible contributions. Analyzing the contributions of each descriptor to the prediction given by the model of this work helps understanding the underlying features of the VIWMIZ structure that explain the selectivity drop at higher pressure. Descriptors such as the shape of the xenon and krypton energy distributions ("enthalpy_std_krypton" and "enthalpy_modality") and the PSD ("pore_dist_std" and "pore_dist_neff" ) as well as the void fraction difference "delta_pore" play key roles in the lower selectivity at ambient pressure compared to the ideal infinite dilution case. Intuitively, an effective number of pores exceeding 2 suggests the presence of different pore sizes, which aligns with the presence of less attractive pores for xenon, ultimately leading to decreased selectivity. This observation is consistent with a high standard deviation of the PSD or the Boltzmann-weighted krypton interaction energy distribution. Furthermore, a significant difference between the average pore size and the LCD indicates a disparity in pore sizes, resulting in larger pores that become increasingly loaded as pressure rises. However, interpreting the entropic term is more complex and presents unexplored ways of addressing the selectivity drop at higher pressure, as revealed in the previous study. 18 The second structure BIMDIL is also among the most selective with a selectivity at low pressure of 41.0, while maintaining it to 41.2 at ambient pressure. The model predict accurately the stability of the selectivity by assigning a value of 40.0. Consequently, the first contribution of "G_0" is one of the most negative contributions, establishing a baseline of -2.4 for subsequent contributions. Although the contributions of "G_900K" and "G_900K", they continue to decrease the predicted selectivity value. The joint contributions of other descriptors will discriminate between the two structures and determine why this particular structure will maintain its selectivity. In contrast to the previously analyzed structure, this structure has a "delta_pore" value below 0.3 Å, explaining its negative Shapley value in the prediction of this study. The contribution of "delta_G0_298_900", which had only a slightly negative impact on the other structure, now plays a significant role as it falls within the range of 4 to 6 kJ mol -1 (Figure ). Additionally, it is observed that "pore_dist_std" is below the threshold, in contrast to the previous structure where it was above the threshold.