Developing and manufacturing effective, safe, reliable new drugs or critical new materials for use in semiconductors or applications involving dangerous materials requires many layers of knowledge.

SPaDe-CSP first predicts most probable space groups and crystal densities using machine learning and then employs an efficient neural network potential for structure refinement. Prediction of crystal ...

Chemists have developed a generative AI model that can make it much easier to determine the structures of powdered crystal materials. The prediction model could help researchers characterize materials ...

BUFFALO, N.Y. — University at Buffalo chemist Jason Benedict and his team spent years developing photoswitchable crystals. Every crystal’s shape is a mirror of the internal arrangement of their ...

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 ...