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Extrapolation results for the valence electron density of one octane (left) and one octatetraene (right) conformer. (Top) DFT/PBE density isosurface at 0.25, 0.1, 0.01 electrons Bohr–3, (middle) machine-learning prediction isosurface at 0.25, 0.1, 0.01 electrons Bohr–3, (bottom) machine-learning error, red and blue isosurfaces refer to ±0.005 electrons Bohr–3 respectively. Relative mean absolute errors averaged over 100 conformers are also reported for both cases.
