The shift to higher ∆E total for cocrystals could likely be a consequence of the strong interactions between coformers, which will have an impact on molecular geometry and ∆E total . The distribution also has a larger ∆E total range, suggesting that the intermolecular interactions with the pore environment of the CS are weaker than in typical crystal structures. The ∆E total distribution in Fig. is also skewed by unequal proportions of cocrystal structures: some molecules have many more structures than others and if the number of structures per molecule of interest were equal, the distribution would be flatter. Fig. shows the ∆E total distribution for cocrystal structures, broken down by the molecule of interest: there are significantly more cocrystal structures than pure crystal and CS structures, providing greater sampling of cocrystal structures and resulting in an inconsistent comparison.