Fig. 7: Illustration and analysis of the system of the LiCl(001)/GaF3(001) interface.
From: Machine learning of charges and long-range interactions from energies and forces
a A density functional theory (DFT)-relaxed structure of the LiCl(001)/GaF3(001) interface. b Correlation between force errors and uncertainties computed from ensemble predictions. SR and LR stand for short-range and long-range models. Blue: SR model error vs. SR model uncertainty; Orange: LR model error vs. LR model uncertainty; Green: SR model error vs. LR model uncertainty. The circled region corresponds to the high-error region in (c) from Cartesian atomic cluster expansion (CACE) short-range (CACE-SR) and high-uncertainty region in (f) from CACE long-range (CACE-LR). c−f Atomic-resolved force errors (left panels) and uncertainty estimates (right panels) for SR (top) and LR (bottom) models.
