Avant-garde Materials Simulation

GRACE scored best at the 6th CSP Blind Test of the CCDC

Our computer program GRACE has produced the most reliable results in the 6th blind test on crystal structure prediction.

The blind test was organized by the Cambridge Crystallographic Data Centre. The test compounds were released on 25 September 2014 and all 25 participating research groups had to submit their results by 31 August 2015. The experimentally observed crystal structures were disclosed on 7 September 2015. The blind-test workshop, where all participants can discuss their methods and results, was held on 27-28 October 2015. A detailed scientific publication on the results of all participants is in preparation. Press coverage of the 6th CSP Blind test of the CCDC

The participants were challenged to predict the crystal structures of the five chemical compounds shown below. For four of the compounds, only one crystal structures has been observed so far, but compound XXIII has five know polymorphs, giving the participants nine target structures to predict in total.

The GRACE results were generated and submitted by Dr. Marcus A. Neumann from AMS and Drs. John Kendrick and Frank Leusen from the University of Bradford.

Highlights of our submission include:

• Only program to predict of 8 out of 9 target structures.
• Only prediction of a chloride salt hydrate (XXIV) found as rank 2 by energy.
• One out of few submissions to find the largest molecule (XXVI) as rank 1 by energy.
• Only program to predict of 4 out of 5 polymorphs for compound XXIII.
• Only submission that screened compounds XXIII and XXVI with one and two molecules per asymmetric unit.
Next page: Crystal Structure Prediction

  • November 2015: AMS and Marcus Neumann quoted in Nature.com about the 6th Blind Test results of the CCDC