Knowledge-based approaches to crystal design

Abstract

The 365 000 crystal structures recorded so far in the Cambridge Structural Database (CSD) have already been used extensively in the study of intermolecular interactions and crystal packing, providing fundamental knowledge that can be applied in crystal engineering and crystal design. However, as the scientific problems posed to the CSD become more sophisticated, there is a need to develop more extensive software facilities for database searching and for analysing search results. In this Highlight, we review a number of novel informatics approaches to the CSD, including derivative databases and new research software, and exemplify their use in providing further knowledge that is important in the design of novel crystalline materials.