Fig. 6: Calculation accuracy for the entire nano-polycrystal based on extrapolation grade.
From: Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe
a Histograms of extrapolation grades for all atoms in the (28.3 nm)3 polycrystal during annealing at 300, 600, and 1000 K and after relaxation using moment tensor potential (MTP). b Enlarged view of the high-extrapolation-grade region.
