Crystal Structure Prediction Blind Tests

In 1999, the CCDC held the first crystal structure prediction workshop, an international collaborative project to evaluate the present state of computational methods for predicting crystal structures of small organic molecules. Since then, three further "blind tests" have been held and the improving results reported in the following publications.

The CCDC is now organising a fifth blind test for crystal structure prediction, which hopes to build upon the successes of the previous tests. The fifth blind test will include six categories of target molecules for prediction of their crystal structures. Categories 1-4 are the same as for the last blind test, but categories 5-6 are new for this blind test. Participants will be provided with details of these six target molecules in November 2009, with predictions due in August 2010 in time for a meeting to discuss the results at the CCDC in September 2010.

Candidate structures for these six categories are currently being sought. If you have crystal structures you would be willing to include in the blind test, please contact David Bardwell at the CCDC.

Applications from research groups wanting to participate in the next blind test are also welcome. Anyone wishing to do so should contact David Bardwell at the CCDC with details of what new techniques they will be using in the structure prediction process.