Nowadays molecular modeling is available to explain molecular phenomena. This approach helps to compute crystal surface property effects that can be used both for morphology studies and optimal design of “bonding agents” to prevent filler‐binder detachment. The principles of crystal growth and of interaction energy computing have been applied to Hexanitrohexaazaisowurtzitane (HNIW). Crystallization experiments validate our calculations. Three families of additives of crystal growth are distinguished: the retarding (and inhibitor) agents, the promoters and finally the “tailor‐mades”. Retarding and inhibitor agents are the most interesting one to find bonding agents. HNIW is used to present our methodology, but engineering using molecular modeling could be generalized to other fillers.

Structure/activity relationship methodology has been applied to the problem of the prediction of the energetic molecule's sensitivity. This parameter knowledge is of great importance to increase the safety of operations in the field of synthesis and manipulation of such compounds. It has been shown that descriptors of the solid state interactions and surface topology issued from GenMol software calculations greatly enhanced the correlation between measured and predicted sensitivity. As the structural parameters used to establish the descriptors are experimental ones, their physical significance is particularly preserved which allows to give a good prediction for impact or friction sensitivity by the so defined descriptors.