Crystal Structure Prediction; From the Present to the Future

Crystal structure prediction（CSP）is one of the important studies what are expected of computational chemistry and CSP methods have steadily advanced against a background of an improvement computational performance, many academic interests, and needs from industry. The goal of CSP is to propose the possible crystal structures of a target molecule based only on its structural formula. In this article, a short introduction of current computational methods and discussions on remaining obstacles in the CSP are described. We also present our prediction method including crystal calculation and crystal structure search methods. Our search method has been applied to some organic molecules and found crystal structures matching observed them starting from their structural formulae in all cases. Furthermore, we show our results and post analysis in the 6th CSP blind test hosted by the Cambridge Crystallographic Data Centre.