Fig. 1: The performance of enumeration method and LAsou method for BaSc(OxF1−x)3 (x = 0.667). | npj Computational Materials

Fig. 1: The performance of enumeration method and LAsou method for BaSc(OxF1−x)3 (x = 0.667).

From: Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials

Fig. 1

a The scatter plot of total energy of 2664 enumerated structures and the most stable structure. (The blue circles represent the energy for each structure, the red dashed circle represents the best structure with lowest energy.) b The searching process of LAsou method for the total DFT energy against with generation. (The red triangles represent the lowest energy structures searched in history).

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