Crystal structure prediction has long remained a major unsolved problem in physical sciences. A number of approaches have been formulated over years. Crystal structure prediction is a powerful tool for designing new materials “in silico”, thus replacing the traditional Edisonian trial-and-error approach with design by artificial intelligence. It is also a major instrument for discovering new phenomena at extreme conditions. Crystal structure prediction should thus be an everyday tool at the hands of nearly every computational materials scientist.

A major advance in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important discoveries. This proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by over 10000 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. Through a regular series of such pedagogical events we want to train a new generation of materials scientists.

This year our traditional workshop will be held in online format. The comprehensive lectures on the theoretical foundations of materials science and reports of the bleeding edge discoveries in our field will be followed by detailed tutorials from the developers of the USPEX code.

Workshop materials can be downloaded from any of the three links: