Cambridge Crystallographic Data Centre crystal structure prediction blind tests

The state of the art in crystal structure calculation is tested every few years in the crystal structure prediction blind tests organised by the Cambridge Crystallographic Data Centre (CCDC). As of the... 

Fig. 4 The molecules used in the blind tests of crystal structure prediction, organized by the Cambridge Crystallographic Data Centre in 1999 and 2001. For each molecule, the success rate is given as x/y, where x is the number of successful predictions, and is the number of groups that submitted (usually) three guesses for the crystal Structure.

The Cambridge Crystallographic Data Centre is thanked for arranging the blind tests, which advanced the area of crystal structure prediction and provided an objective test of the progress. My postgraduate students. Graeme Day and Theresa Beyer, are thanked for providing data for this article. 

A series of blind tests of crystal structure prediction has been organised by the Cambridge Crystallographic Data Centre to evaluate the development of crystal structure prediction tools on an ongoing basis. So far, the tests have taken place in 1999, 2001, 2004, 2007 and 2010. The results of the 2010 blind test will not be discussed here as they have not yet been published. In each test, the molecular structures of three or four compounds are provided to a number of invited participants who have up to six months to submit a maximum of three predicted crystal structures for each compound. The experimental crystal structures have been determined, but are kept hidden from the participants. After the predictions have been submitted to an independent referee, the experimental structures are disclosed and compared to the various predicted structures. The participants then gather at a workshop to discuss the results and a joint publication is produced. 

The Cambridge Crystallographic Data Centre blind tests of crystal structure prediction... 

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