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RMCProfile7: reverse Monte Carlo for multiphase systems.

Published version
Peer-reviewed

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Abstract

This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. RMCProfile7 is freely available for download at https://rmcprofile.ornl.gov/.

Description

Publication status: Published

Keywords

RMCProfile, big-box modelling, computer programs, reverse Monte Carlo

Journal Title

J Appl Crystallogr

Conference Name

Journal ISSN

0021-8898
1600-5767

Volume Title

Publisher

International Union of Crystallography (IUCr)