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Transition path for the SN2 reaction with FTS optimization in two-dimensional collective variable space. (a) Convergence of QM/MM-NN during iteration steps. Different colors and shapes represent different iteration cycles. (b) Comparison between low-level QM/MM, high-level QM/MM, and QM/MM-NN. Different colors and shapes represent different methods (orange diamond AM1/MM; red circle QM/MM-NN in the third iteration cycle; blue star B3LYP/6-31G(d)/MM).
