Fig. 2: Evaluation of MSEP. | npj Computational Materials

Fig. 2: Evaluation of MSEP.

From: Dynamic oxygen-redox evolution of cathode reactions based on the multistate equilibrium potential model

Fig. 2

a, b The distribution of lattice edge length c and lattice axial angle γ for the Li1.2Mn0.6Ni0.2O2 datasets. c The model predictions of force on the test dataset compared to DFT calculations. d The model predictions of energy on the test dataset compared to DFT calculations. e The comparison of the MSEP calculated diffusion coefficient and DFT calculated diffusion coefficient on the Li1.2Mn0.6Ni0.2O2. f The comparison of MSEP calculated g(r) and DFT calculated g(r) on the Li1.2Mn0.6Ni0.2O2.

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