2 Applications

CSP is highly demanding when the crystal structure information is not readily available. At normal condition, the exact crystal structures for most materials can be trivially determined by the modern experimental techniques such as X-ray diffraction. However, the same treatment becomes extremely problematic when it comes to extreme conditions, where the computer simulation technique becomes essential to obtain the structural information. Moreover, predicting crystal structure is one of the most fundamental problems in materials science and a key early step in computational materials design.