In material design, traditional crystal structure prediction approaches are expensive as they require extensive structural sampling through expensive energy minimization methods. Emerging artificial ...

Crystal polymorphism, the existence of different crystal structures for the same chemical compound, is a common phenomenon in chemistry. Many compounds are known to form multiple polymorphs depending ...

A research team from the Institute of Statistical Mathematics and Panasonic Holdings Corporation has developed a machine learning algorithm, ShotgunCSP, that enables fast and accurate prediction of ...

Researchers have devised a mathematical approach to predict the structures of crystals -- a critical step in developing many medicines and electronic devices -- in a matter of hours using only a ...