RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit simultaneously different types of diffraction and spectroscopy data using a Reverse Monte Carlo (RMC) algorithm to determine both local and average atomic arrangements in a broad range of materials. The NIST team focuses on the development of multi-technique aspects of this analysis and on the optimization of the software’s computing speed to enable handling of larger atomic configurations.
Documentation/ User Guide
V. Krayzman, I. Levin, J. C. Woicik, Th. Proffen, T. A. Vanderah, M. G. Tucker, “A Combined fit of total scattering and extended X-ray absorption fine structure data for local-structure determination in crystalline materials,” J. Appl. Cryst., 42 , 867 (2009)