RMCgui: a new interface for the workflow associated with running Reverse Monte Carlo simulations

The Reverse Monte Carlo method enables construction and refinement of large atomic models of materials that are tuned to give best agreement with experimental data such as neutron and x-ray total scattering data, capturing both the average structure and fluctuations. The practical drawback with the current implementations of this approach is the relatively complex workflow required, from setting up the configuration and simulation details through to checking the final outputs and analysing the resultant configurations. In order to make this workflow more accessible to users, we have developed an end-to-end workflow wrapped within a graphical user interface-RMCgui-designed to make the Reverse Monte Carlo more widely accessible.