Fig. 7: A 1.3 million atom shock simulation using the ANI-Al potential.
From: Automated discovery of a robust interatomic potential for aluminum
A shock of 1.5 km/s was initiated from the right along the 〈110〉 crystallographic direction. a Dislocation structure calculated using OVITO after 24.5 ps of simulation as well as zooms for five randomly selected atoms at hand-picked times. b–f Verification of the ANI-Al force predictions for these five atoms every 0.5 ps. Reference forces were obtained by performing new DFT calculations for small clusters centered the five atoms. g Comparison of DFT-calculated forces on the central atom for varying cluster radius (reference force calculated at radius 10 Å). h Mean absolute error of ANI-Al predicted forces, relative to DFT, as a function of cluster radius.
