Fig. 4: Uncertainty estimation of neuroevolution potential (NEP) ensemble models.
From: General-purpose machine-learned potential for 16 elemental metals and their alloys
a–c Parity plots for NEP models versus density functional theory (DFT) data for bulk modulus, shear modulus, and equilibrium volume for roughly 400 different alloys of the 16 elements. The averaged values μ are shown with error bars computed as the standard deviation σ of the predicted properties over an ensemble of eight NEP models. The structures and reference DFT data were taken from the Materials Project33. d Phonon dispersion relations for face-centered cubic (FCC) Ag, calculated by averaging of all models in the ensemble. Source data are provided as a Source Data file88.
