Ongoing challenges still remain to make the most of the methods presented here in the process of the discovery of new materials. Some of the most pressing are (i) the selection of a diverse set of molecular candidates -in this work, the set of molecules has been constructed manually, based on chemical intuition -(ii) acceleration of the crystal structure prediction and property prediction calculations which, in this work, contribute almost equally to the overall computational cost, and (iii) the determination of a data-driven procedure to determine the best parameters for the sketch-map projection and the kernel construction to further automate the structural analysis across multiple crystal structure landscapes, revealing the relation between molecular structure, crystal packing and materials properties.