Table 6 Mean RMSE for phonon predictions when integrating errors over the entire Brillouin zone.

From: Machine-learned interatomic potentials for alloys and alloy phase diagrams

 

Training error (THz)

Prediction error (THz)

GAP

0.13 ± 0.05

0.13 ± 0.04

MTP

0.12 ± 0.03

0.11 ± 0.01

  1. Eigenvalues were sampled at 13 × 13 × 13 k-points for 65 structures. Bands for each of the 65 structures are plotted in the Supplementary information. Both GAP and MTP have good agreement with DFT across the full phonon spectrum.
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