Sixth blind test of organic crystal-structure prediction methods

Organic molecules can have a remarkable array of solid forms, including different polymorphs and various multi-component systems, such as salts and co-crystals. The potential diversity of this solid-form landscape presents both opportunities and headaches for the practical use of molecules in solid forms.

Experimental screening of the solid-form landscape can be a time-consuming and expensive process. It’s therefore not surprising that over the past 25 years numerous computational methods have been developed to predict crystal structures, providing an alternative or supplement to experimental screening of solid forms and allowing us to explore the solid state of molecules that have yet to be synthesised.

In the case of organic crystal-structure prediction (CSP), progress over the last 15 years has been charted by a series of blind tests of CSP methods that have been hosted by the Cambridge Crystallographic Data Centre (CCDC).

The blind tests of methods have shown great advances in the ability to generate and rank putative crystal structures and in our understanding of cohesion in the solid state. However, many challenges remain in making CSP a reliable and efficient tool. The computational cost of some methods limits their high-throughput use, and reliability and applicability for the full diversity of organic molecules and solid forms remains an open question.

Following dialogue with the CSP community, the CCDC has decided to host a sixth blind test of organic CSP methods. This test will provide the community with a fair benchmark of the state of the art in CSP methodology. We hope that it will, once again, act as a platform for communicating ongoing progress and challenges in CSP and will spur the continued development of these methods. The invitation to participate is an open one.

This test will run from 1 September 2014 until 31 August 2015.

This is an extract taken from Groom, C.R. & Reilly, A.M. (2014),  Acta Cryst. B70, doi:10.1107/S2052520614015923

For further details, or to express interest in taking part in the sixth blind test, please contact Colin Groom ([email protected]) or Anthony Reilly ([email protected]). The blind test website can be found at http://www.ccdc.cam.ac.uk/Community/Initiatives/Pages/CSPBlindTests.aspx, and will be updated over time with details, progress and the results of the blind test.