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.
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)