Fig. 6: Gibbs surface excess Γa of the elements on a (111) surface of the CoCrFeMnNi alloy.
From: PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
The results are obtained from the REMD/MC simulation at 800 K performed with the pre-trained PET-MAD model (black bars), bespoke PET model trained on a subset of the HEA25S dataset (blue bars), and the PET-MAD-LoRA model, fine-tuned on the same subset (orange bars). Both pre-trained and fine-tuned models result in almost identical segregation patterns with the surface enriched in nickel, which is similar to one from ref. 48. The inconsistency between the bespoke and fine-tuned models is most likely due to the bespoke model’s overfitting.
