Fig. 4: Performance of the energy, stress tensor components, and atomic forces from the ML-DFT model for the test configurations of the entire database of molecules, polymer chains, and polymer crystals. | npj Computational Materials

Fig. 4: Performance of the energy, stress tensor components, and atomic forces from the ML-DFT model for the test configurations of the entire database of molecules, polymer chains, and polymer crystals.

From: A deep learning framework to emulate density functional theory

Fig. 4

a Parity plot of the potential energy per atom. b Parity plot of the six different components of the stress tensor. c Parity plot of the atomic forces for each type of element. d Histogram of the error between the reference atomic forces (Fi(DFT)) and the predicted atomic forces (Fi(ML)).

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