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 ...

In functional materials, like organic semiconductors, controlling crystal structures is crucial for achieving desired electronic properties. However, crystal structure prediction (CSP) is an ...

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 ...