Fig. 1: Parity plots to illustrate the accuracy of the MLIP results compared to the DFT ground truth.
From: Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
The comparison for the energies is given in (a) for the training set and in (b) for the validation set. Analogous comparisons for the forces are shown in (c, d). The respective root-mean-square errors are given in red text.
