Structure relaxation is the optimization of the positions of atoms and the lattice geometry in the process of searching for the minimum of the potential energy and interatomic forces, which ...

The prediction of stable or metastable crystal structures from a given chemical composition has remained a fundamentally unsolved task in solid-state physics for several decades 1,2. In principle, the ...

The new method can determine crystal structures underlying experimental data thus far difficult to analyze. A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has ...

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 ...

Crystals—from sugar and table salt to snowflakes and diamonds—don’t always grow in a straightforward way. New York University researchers have captured this journey from amorphous blob to orderly ...

A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has developed a new computational method that can efficiently determine the crystal structures of multiphase ...