Finding more desolvated cages whose solid-state structures match those in our phase space, particularly for structures at low σ ang , will lead to the development of a better relationship between results from atomistic calculations and the parameters of our coarse-grained model. This can lead to more concrete rules about the relative energies required to navigate phase space, allowing for easy prediction of the crystal structures formed by novel cages in a much less computationally expensive process than for CSP-only requiring dimer pair DFT calculations compared to many solid-state structure calculations. Through this we hope to further decipher the relationship between solvent, chemical functionality, and σ ang to indicate design rules for tuning the solid-state phase behaviour of POCs.