Faraday Discussion: Crystal structure prediction

Faraday Discussions on Methods and applications of crystal structure prediction took place in Cambridge, UK in July 2018. I presented our work on “Crystal structure prediction of flexible pharmaceutical-like molecules” [Faraday Discuss. 211, 275-296, 2018] and participated actively in the discussions on “Structure searching methods” [Faraday Discuss. 211, 133-180, 2018], “Calculating relative stabilities and other criteria” [Faraday Discuss. 211, 325-381, 2018], as well as “Applications of crystal structure prediction: Organic molecular structures” [Faraday Discuss. 211, 493-539, 2018].
The discussions showed the impressive progress of our community towards solving the crystal structure prediction problem, meaning that the computational design of materials might become reality.

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