Fig. 5: Summary of the ML-MotEx analysis of C60 PDF. | npj Computational Materials

Fig. 5: Summary of the ML-MotEx analysis of C60 PDF.

From: Extracting structural motifs from pair distribution function data of nanostructures using explainable machine learning

Fig. 5

a Plot of the SHAP values obtained in the C60 analysis, showing if atoms in the starting model are favourable for the fit quality. For the models where the atom is not present in the model, the SHAP value is shown in blue, while it is shown in red for the atoms where it is present in the model. The SHAP values are plotted as a violin plot. An enlarged summary SHAP plot of panel a is shown in Supplementary Fig. 14. b Structural visualization of kept and removed atoms. The atoms with the 60 lowest atoms contribution values have been coloured yellow, while the rest are coloured black. Supplementary Figure 1 shows a similar representation but where the atom contribution values are directly shown from a continuous colour bar.

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