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. 2019 Mar 20;10(15):4129–4140. doi: 10.1039/c8sc04578j

Fig. 13. The radial distribution functions g(r) plotted for two calculations. The black line is g(r) for a Metropolis Monte Carlo simulation using the EDNN as the energy evaluation function. The orange line is g(r) for a molecular dynamics calculation using density functional theory as the energy evaluation criteria. Since the two methods differ algorithmically, a direct comparison is difficult, but we can see that both methods yield exactly the same peak positions, indicating the EDNN is capable of making predictions at an accuracy suitable for performing physical simulations.

Fig. 13