Crystal Structure Prediction Methods for Organic Molecules: State of the Art

The prediction of the crystal structures that a given organicmolecule is likely to form is an important theoretical problem of significant interest for the pharmaceutical and agrochemical industries, among others. As evidenced by a series of six blind tests organized over the past 2 decades, methodologies for crystal structure prediction (CSP) have witnessed substantial progress and have now reached a stage of development where they can begin to be applied to systems of practical significance. This article reviews the state of the art in general-purpose methodologies for CSP, placing them within a common framework that highlights both their similarities and their differences. The review discusses specific areas that constitute the main focus of current research efforts toward improving the reliability and widening applicability of these methodologies, and offers some perspectives for the evolution of this technology over the next decade.

Automated summary

Crystal structure prediction is an important theoretical problem that has seen significant progress over the past 20 years. Current research efforts are focused on improving the reliability and widening applicability of these methodologies.