Fig. 1: Crystal energies relative to the ground state.
From: Automated discovery of a robust interatomic potential for aluminum
Solid lines represent ANI-Al predictions and circles represent density functional theory (DFT) reference calculations. Vertical bars represent sample variance of the eight neural networks comprising the (ensembled) ANI-Al model. Panel (b) is a magnification of panel (a) near the energy minima. The highlighted yellow region (~11–25 Å3/atom) indicates the approximate range of densities sampled in the training data. Crystal structures are diamond, simple cubic (SC), body-centered cubic (BCC), hexagonal close-packed (HCP), and face-centered cubic (FCC).
