Figure3

Figure 3. (A) Energy barriers of transition pathways extracted from the pathway network. The lowest energy pathway is highlighted with a thick blue line. The dashed blue line represents the barrier calculated using DFT for the lowest-energy pathway; (B) Graph of comparison of neural network predictions for energies the DFT calculated energies for the crucial points along the transition pathway, including metastable states and transition states depicted in (A). MAE of the energies was 9 meV/atom. DFT: Density functional theory; MAE: mean absolute error.