1 Supplementary

Code and data to replicate our experiments can be found at https://github.com/ppope/rho-learn. 1.1 DFT Relaxations We use the PBE exchange-correlation functional for all relaxations. In particular a much smaller model was used than the state-of-the-art SCN results. An SCF run may be initialized with a custom density, e.g. one generated from a machine-learning