Scientists have developed powerful tools for measuring atom positions in crystals – materials with a regular, repeating pattern of atoms. Those tools work less well for imperfect materials like defective crystals, nanoparticles, and glasses.

StructOpt is software which implements computational optimization to combine many different types of information about a material, including experiments and simulations, to determine atom positions. This new paradigm in structure determination works for nanoparticles, glasses, and small crystal defects.

StructOpt is open source and readily extensible to new types of data and problem, making it a general tool for materials science.