The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. However, most current methods for crystal ...

Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate ...

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 ...

Crystal structure prediction (CSP) is typically addressed by combining first-principles calculations with optimization algorithms. For example, genetic algorithms are often employed to iteratively ...