Energetic materials (EMs) are a class of compounds which, upon initiation, for example, by mechanical impact or heat, release a large amount of stored chemical energy. The development of new energetic materials is critical as EMs are a vital component of many industrial processes (e.g. mining and aero-space industries) as well as their many uses in the defence sector (e.g. propellants and explosives). However, the inherent dangers with synthesizing, handling and testing EMs presents a clear opportunity to develop computational methods to predict the structure and properties of new materials in advance of their synthesis, thus minimizing unnecessary experimentation.