One of the methods in the design of new materials is to predict the crystal structure of a new compound from it’s molecular composition. This process involves generating many hypothetical structures based on lattice energy optimization. A different approach based only on the geometry of a molecule with it’s potential to speed up classical crystal structure prediction computations will be presented. Our preliminary results with regard to the periodic packing of a geometric representations of the pentacene molecule using Monte-Carlo molecular dynamic simulations will be also shown. Limitations and downsides of presented approach will be discussed, and future directions will be proposed.