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 ...

Crystal structure prediction seeks to identify the stable or metastable crystal structures for any given chemical compound adopted under specific conditions. Traditionally, this process relies on ...

The CSD-Materials suite now includes a CSD Python API feature based on the FIDEL method, known as AutoFIDEL, which allows for matching and optimizing crystal structures against experimental powder ...

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