Fig. 2: Comparison between the energy and force predicted by the EMFF-2025 model and the DFT calculations. | npj Computational Materials

Fig. 2: Comparison between the energy and force predicted by the EMFF-2025 model and the DFT calculations.

From: EMFF-2025: a general neural network potential for energetic materials with C, H, N, and O elements

Fig. 2

Energy (eV/atom) and forces (eV/Å) predictions (a), distribution of energy and forces in the training set (b), and MAE of energy and forces for single components (c). In c, the dashed lines in the figure represent the MAE of energy and force predictions by the EMFF-2025 model for 20 HEMs compared to DFT results, corresponding to 0.03 eV/atom and 0.54 eV/Å, respectively.

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