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From: Exploring structures of nanoclusters combining high-dimensional neural network potentials with unsupervised machine learning algorithms

Exploring structures of nanoclusters combining high-dimensional neural network potentials with unsupervised machine learning algorithms

Figure 2. Accuracy and performance of the neural network potential. (A and B) Parity plots comparing the energies and forces predicted by NNP versus reference DFT calculations; (C) Stability function for nanoclusters ranging from Ce₃O₆ to Ce₂₁O_42,as calculated by both the NNP and DFT; (D) Structures of the top six relatively stable cerium oxide clusters identified from the stability function. Color map: White, Ce atoms; Pink, O atoms. NNP: Neural network potential; DFT: density functional theory; RMSE: root-mean-square error.