SHELX

SHELX is a software suite used in crystallography to determine the detailed 3D structure of molecules, particularly from X-ray diffraction data. It analyzes how X-rays scatter when they pass through a crystal of the substance, helping scientists map out the positions of atoms within the crystal. This detailed structural information is essential for understanding a molecule's shape, function, and interactions. SHELX automates key steps in this process, including solving and refining crystal structures, making it a vital tool in chemistry and materials science research.