Finally, we demonstrated the application of our methods towards streamlined virtual screening of HEMs. In contrast to our earlier models that utilized parameters calculated from experimental crystal structures, we successfully predicted the sensitivity properties of tetrazoles whose 3D structures were obtained from 2D structural formulae alone. Future expansions of this computational workflow to other compound classes, while not demonstrated in this work, have the potential to enable virtual screening of various other HEM families to improve the identification of viable synthetic targets prior to any experimental work. Derivatization of our workflow to include HEMs with ionic structures or even composite energetic formulations would further support the rational design of future energetic materials.