Fig. 2: Formation energy prediction evaluation. | Communications Materials

Fig. 2: Formation energy prediction evaluation.

From: Formation energy prediction of crystalline compounds using deep convolutional network learning on voxel image representation

Fig. 2

a The parity plot for samples in the train and test sets. The MAE of formation energy prediction for the test and train data is reported in the legend. b, c Distribution of the prediction error of test data over different ranges of formation energy. b Box and whisker representation of prediction error (i.e., predicted Ef - DFT Ef) for different intervals of DFT formation energy. The left side, middle line, and right side of each box show respectively the first quartile, median, and third quartile of the error. The whisker line shows the minimum and maximum of the error. c The scatter plot of samples in the test set showing the DFT formation energy versus prediction error.

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