Reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
rmc-discord is an atomistic program for the analysis of single crystal diffuse scattering from disordered materials capable of extracting short-range magnetic, occupational, and displacive correlations.
There are two required inputs:
- CIF file of the average structure
- NeXus file of the scattering data
There are several outputs:
- CIF file of disordered structure
- CSV file of spherically averaged pair correlations
- VTK file of three-dimensional pair correlations
- VTK file of recalculated diffuse scattering pattern
The program is written in Python with underlying performance-critical extensions written in Cython and includes a PyQt5 GUI. https://doi.org/10.1107/S1600576721010141