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 ...

Every crystal's shape is a mirror of the internal arrangement of its molecules, but the molecules in photoswitchable crystals can expand, twist and change properties—from their color to their ...

After lattice sampling, the generated unrelaxed structures are then subjected to structure relaxation using an efficient neural network potential (NNP) pretrained on DFT data, ultimately producing the ...

Researchers have devised a mathematical approach to predict the structures of crystals -- a critical step in developing many medicines and electronic devices -- in a matter of hours using only a ...

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 ...

Duplicates of crystal structures are flooding databases, implicating repositories hosting organic, inorganic, and computer-generated crystals. The issue raises questions about curation practices at ...

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 ...