Reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

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  • License: GNU General Public License (GPL)
  • Author: Zachary Morgan
  • Requires: Python >=3.6
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rmc-discord

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

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  • License: GNU General Public License (GPL)
  • Author: Zachary Morgan
  • Requires: Python >=3.6
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