A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has developed a new computational method that can efficiently determine the crystal structures of multiphase materials, powders that contain more than one type of crystal structures. The method can predict the structure directly from powder X-ray diffraction patterns, the patterns of X-rays passing through crystals roughly the same size as instant coffee particles. Unlike conventional methods, this approach does not require the use of “lattice constants” and can be applied to existing experimental data that could not be analyzed until now. Thus, the new method is a crucial asset for discovering new material phases and developing new materials. The findings were published in The Journal of Chemical Physics.