Fig. 6: ML-driven molecular dynamics, showing melting and freezing processes.
From: Automated discovery of a robust interatomic potential for aluminum
The system is heated from 300 to 1500 K, and cooled back to 300 K. Reference DFT calculations (black) are used to verify the ANI-Al predictions (red) for (a) the energy, (b) mean (avg.) force, and (c) pressure. The instantaneous temperature is shown in gray on panel (c). Panel (b) insets show the local atomic structure (green—FCC; gray—disordered; red—HCP) at snapshots before melting, after melting, and after refreezing.
