We initially applied the QR-BH algorithm to a set of single component molecular crystal systems (Fig. ), and compared the energy landscape and sampling efficiency with the pure QR search method. For tetracyanoethylene, benzamide and glycine, 7 space groups were sampled: P 1, P 2 1 , P 2 1 /c, C2/c, P 2 1 2 1 2 1 , F 2dd and I4 1 /a. These were chosen as a set of common space groups for organic molecular crystals covering different crystal systems, symmetry elements and centerings, which could lead to differing complexities of their energy landscapes.