Fig. 1: Illustration of the ML-MotEx process. | npj Computational Materials

Fig. 1: Illustration of the ML-MotEx process.

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

Fig. 1

Firstly, a starting model is provided. Using this starting model, a structure catalogue is generated, and the structures in the catalogue are fitted to the experimental data in question. An ML algorithm is then trained to predict Rwp values and finally calculating quantified values of feature importance for the fit quality.

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