Fig. 5: Validation of uncertainty-aware model distillation in MoNbTaW HEA systems.
From: Heterogeneous ensemble enables a universal uncertainty metric for atomistic foundation models
a Correlation between force error (Eq. (5)) and predicted uncertainty; each point represents a configuration. The color shows the density of points. b Energy (top) and force (bottom) RMSEs across various scenarios. The dashed lines indicate the RMSEs of ACE models trained solely on DFT data. c Correlation of per-atom errors between ACE models trained on DFT data and those trained via UAMD, both evaluated against raw DFT references. Each point represents an atom. d Relative errors (%) of mechanical properties predicted by ACEDFT and ACEUAMD. Error bars denote the standard deviation across five independently trained ACEUAMD models. e Validation of monovacancy diffusion barriers (Eb) in Mo25Nb25Ta25W25, based on 500 independent NEB calculations with randomly shuffled atomic positions. Error bars reflect the spread from five independently trained ACE models. f Validation in bicrystal tensile simulations. For both DFT- and UAMD-derived ACE models, five different potentials are tested. Cross markers indicate simulation failure due to atom loss.
