Currently, state-of-the-art computational efforts focus on crystal structure prediction (CSP) which, although successful, are computationally expensive and must be employed on a case-by-case basis. This results in difficulty formulating design rules between structural motifs, chemical functionality, and their packing behaviour. Moreover, weak intermolecular interactions result in a high number of possible low-energy polymorphs and, coupled with the high computational cost of these calculations, this restricts the ability to use high-throughput approaches. Additionally, it is even more computationally expensive to apply CSP to multicomponent systems, where it has been shown that combining different molecules can allow property tuning in a way that is not possible with extended framework materials. Therefore, a novel method of predicting the packing of molecular materials must be introduced in order to simultaneously improve our understanding of molecular crystals, reduce computational efforts, and elucidate design rules for targeted phase formation.