Fig. 3: Analysis of a simulated PDF from a C60 buckyball. | npj Computational Materials

Fig. 3: Analysis of a simulated PDF from a C60 buckyball.

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

Fig. 3

a C60 buckyball, b single C60 unit cell29, treated as a discrete structure with 132 atoms and c their simulated PDFs. The simulation parameters mimic typical values of a PDF dataset and are presented in Supplementary Table 3. d Rwp values obtained in the fits using the C60 structure catalogue, plotted as a function of number of atoms in the structure motifs. Note that the model with a single C60 buckyball is not included in the set of 384,260 structures tested. This would result in a perfect fit with Rwp = 0%. e Examples of candidate structure motifs with their corresponding fits to the simulated C60 buckyball data. Grey, semitransparent atoms are removed from the starting model.

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