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Figure 2
An illustration of the ClusterFinder process. A starting model is provided as input and the Rwp value is calculated by structure refinement. Atoms are iteratively removed from the starting model and the revised model is fitted to the experimental PDF. The atom-removal error [\Delta R^i_{\rm wp}] is calculated by taking the difference between the Rwp values of the full starting model and when the atoms are removed. Atoms are colour coded based on the atom-removal error – yellow indicates a negative [\Delta R^i_{\rm wp}] value (improved fit) while blue signifies a positive [\Delta R^i_{\rm wp}] value (worsened fit).

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ISSN: 2053-2733
Volume 80| Part 2| March 2024| Pages 213-220
https://doi.org/10.1107/S2053273324001116
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