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 ...

Prediction of crystal structures of organic molecules is a critical task in many industries, especially in pharmaceuticals and design of functional materials. In pharmaceuticals, crystal structures ...

UB chemist Jason Benedict and his team spent years developing photoswitchable crystals. Every crystal’s shape is a mirror of the internal arrangement of their molecules, but the molecules in ...