Fig. 5: Energy conservation as a function of MD timestep size for the Type A NN models and the linear SNAP model with EM training. | npj Computational Materials

Fig. 5: Energy conservation as a function of MD timestep size for the Type A NN models and the linear SNAP model with EM training.

From: Training data selection for accuracy and transferability of interatomic potentials

Fig. 5

In all cases, a tungsten BCC supercell was simulated under NVE dynamics at 3000 K for 7.5 ps. The energy deviation was calculated by Eq. (2). All the models exhibit asymptotic second order accuracy in δt, characteristic of the Störmer-Verlet time discretization. Higher order deviations emerge only at δt > 10 fs, close to the stability limit. This demonstrates that the NN models yield energy and force predictions that are consistent, smooth, and bounded.

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