Fig. 2: Error distributions of approximated barrier heights relative to reference NEB barrier heights (R = 10 Å). | npj Computational Materials

Fig. 2: Error distributions of approximated barrier heights relative to reference NEB barrier heights (R = 10 Å).

From: High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework

Fig. 2

The static pathway (green) as well as the partially relaxed pathway (red) used smaller supercells (R = 7 Å). Empirical corrections to barrier height were made for the static (blue) and partially relaxed (black) calculations using linear regression as described in the text. The partially relaxed calculations (red, black) were performed on a subset of pathways (N = 170). Gray regions are centered about the mean in (a) and the linear regression in (b), where the region width shows the standard deviation.

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