Fig. 4: Predicted Rwp values versus true Rwp values. | npj Computational Materials

Fig. 4: Predicted Rwp values versus true Rwp values.

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

Fig. 4

Rwp values from the fits of the catalogue structures to the simulated C60 dataset, plotted versus the predicted Rwp values from the GBDT model from the same structures. The mean squared error (MSE) and the mean absolute error (MAE) are based on all 76,852 predictions in the test set, which are structures the model has not been trained on.

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