Fig. 4. Model errors (in kcal mol^–1) for 127k QM9 atomization energy test points shown as contours as a function of uncertainty metrics. The three uncertainty metrics compared are: feature space distance (in arb. u., left, with top left color bar), latent space distance (in arb. u., middle, with top right color bar), and 10-model ensemble std. dev. (in kcal mol^–1, with top right color bar). One standard deviation cutoffs are shown as orange lines for the latent space distance from the calibrated error model (center) and directly from the ensemble (right).