Fig. 1: Machine learning screening of La-Co-Pb ternaries. | npj Computational Materials

Fig. 1: Machine learning screening of La-Co-Pb ternaries.

From: Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements

Fig. 1

a The relationship between the formation energy predicted by CGCNN and the values calculated by DFT. MAE stands for mean absolute error. b Distribution of formation energy Ef for 357480 hypothetical La-Co-Pb ternary compounds (see text) predicted by the trained CGCNN mode. c Distribution of Ed (formation energy relative to the convex hull) calculated by our CGCNN-ML model for the 1278 La-Co-Pb ternary compounds that have negative Ef predicted by our ML model. Note that the three structures with the same chemical composition as the known compound (La6Co13Pb, La5CoPb3, La12Co6Pb) as indicated are in this short list.

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