Having determined the phase behaviour observed by changing parameters of our coarsegrained model, the question remains whether it is a suitable process for predicting the phase behaviour of POCs. Given the simplicity of our model, we were particularly interested in whether we could recreate the packing behaviour spanned by enantiopure desolvated octahedral cages that do not contain any compositional disorder, of which there are five phases reported in the literature, as summarised in Table and Fig. . So to determine if our process had predictive capabilities, we set out to establish whether these crystal structures were found within our simulated phase diagrams. For cages where the dominant packing type is window-to-window, and a combination of window-to-window and arene-to-arene, only one solid-state structure is reported to exist (Fig. and arene-to-arene packing, outlined in green). This observation fits well with our simulations which also produce only one ordered structure from the two simulations, and on further analysis the structures produced in the simulations correspond to those seen experimentally (Fig. )).