Fig. 4: Parity and uncertainty plots.
From: Atomistic learning in the electronically grand-canonical ensemble
The left panels describe the training and testing RMSE of the grand-canonical energy per atom (top) and the number of excess surface electrons (bottom) per atom in HER reactions. The energy parity plot is referenced to the minimum of energy per atom for plotting purpose. The right panels plot the ensemble half-spread (a predictor of uncertainty) versus the median error of the predictions from the bootstrap ensembles for HER reactions for the grand-canonical energy per atom (top) and the number of electrons per atom (bottom).
