DiffPy-CMI-Python libraries for Complex Modeling Initiative
Simon J. L. Billinge, Pavol Juhás, Christopher L. Farrow, Michael M. McKerns · OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) · 2014
Software to manipulate and describe crystal and molecular structures and set up structural refinements from multiple experimental inputs. Calculation and simulation of structure derived physical quantities. Library for creating customized refinements of atomic structures from available experimental and theoretical inputs.