X-ray diffraction (XRD) is one of the most widely used structural characterization techniques for inorganic crystalline materials. Since Bragg’s law was first proposed in 1912, X-ray crystallography ...

When synthesizing a material in a particular composition, one wants to confirm whether the intended crystal structure is successfully synthesized as a crystalline phase. An XRD (X-ray diffraction) ...

A research team from the Institute of Statistical Mathematics and Panasonic Holdings Corporation has developed a machine learning algorithm, ShotgunCSP, that enables fast and accurate prediction of ...

A new artificial intelligence model can predict how atoms arrange themselves in crystal structures. A new artificial intelligence model that can predict how atoms arrange themselves in crystal ...

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 ...

AI method reconstructs missing hydrogen atom positions in crystal databases, enabling faster, more accurate materials ...

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 ...

Over the past decade, generative deep learning models have been applied successfully to the design of novel drug molecules, organic synthesis routes, and functional molecules tailored for ...

An artificial intelligence created by Google DeepMind may help revolutionise materials science, providing new ways to make better batteries, solar panels, computer chips and many more vital ...

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 ...