Table : CSP results for the landscapes of the 10 EMs shown in Figure produced using the FIT force field and PBE0/aug-cc-pVTZ atomic multipoles. The numerical ranking is the energy-ranked position of the match to the experimental structure within the list of CSP structures. Relative energy is the energy gap between each EM's predicted global energy minimum and the CSP match to the experimental structure. RMSD 30 represents the quality of our predicted matched structure when compared to the experimental structure: a low value corresponds to a higher quality match. RMSD 30 values were obtained via a COMPACK comparison using 30% distance tolerances and 30 • angle tolerances. For HMX, the two conformers possess a large intramolecular energy difference of 12.84 kJ mol - and thus for α-HMX and δ-HMX we report the numerical ranking and relative energy within the CSP of the individual conformer as a number in parentheses for the force field columns (DFT accounts for this intramolecular energy difference and thus does not the issue does not apply here). γ-FOX-