We also examined the sensitivity of CSP results to the charge density used to derive the electrostatic model by comparing the CSP results obtained from atomic multipoles generated by HF, MP2 and the DFT functionals PBE, PBE0 and B3LYP with the Dunning basis sets: aug-cc-pVDZ and aug-cc-pVTZ. 6-31G** and 6-311G** basis sets are present with B3LYP since they were used in the initial force field evaluation presented in the previous section. . For each electrostatic model, 11 total comparisons were performed between predicted crystal structures and experimentally known polymorphs. ATZ and α-FOX-7 are not included in these results due to the flexible NH 2 groups not being well modelled by the rigid-molecule calculations (as detailed in the SI). β-FOX-7 was included as the NH 2 conformation within the experimental structure matched the conformation within the DFT optimized geometry used in CSP. HMX has two conformers (referred to as chair and chair-chair), which were treated as separate CSPs in these summary results due to the large conformational energy difference. (a) the distribution of relative energies (the energy difference between the predicted match and the global energy minimum) for all 13 predicted matches to their respective experimentally known polymorph. (b) the distribution of RMSD 30 between for all 13 predicted matches to their respective experimentally known polymorph.