Fig. 6: Analysis of experimental PDF from disordered molybdenum oxide. | npj Computational Materials

Fig. 6: Analysis of experimental PDF from disordered molybdenum oxide.

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

Fig. 6

a Comparison of experimental PDF from a disordered molybenum oxide7, and simulated data from Mo36O128 cluster, used as starting model. The simulation parameters mimic typical values of a PDF dataset and can be seen in Supplementary Table 3. b Structure of the Mo36O128 cluster. c Rwp values obtained in the fits using the Mo36O128 structure catalogue, plotted as a function of number of atoms in the structure motifs.

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