Fig. 3: Performance of the uncertainty indicator U on additional datasets.
From: Heterogeneous ensemble enables a universal uncertainty metric for atomistic foundation models
a Scatter plot of uncertainty U versus force error (Eq. (5)) across various datasets. The data are grouped into three categories based on their origin: metals and alloys, inorganic compounds, and others (including MOFs, perovskites, etc.). The distribution is centered along the diagonal y = x, indicating a strong correlation between uncertainty and error. b Histograms of U and force error, shown above and below the x-axis, respectively, for the three data categories. The distributions of uncertainty and error closely resemble each other within each group. Green shaded regions indicate force RMSE lower than 0.1 eV/Å. Vertical lines correspond to Uc = 1 eV/Å. c–h For each dataset, configurations with U higher than uncertainty criteria Uc are gradually removed, and the RMSE of the remaining “low-uncertainty” configurations is plotted as a function of dataset coverage (c, e, g) and Uc (d, f, h).
