Fig. 3: Si interstitials by MLIPs.
From: Discrepancies and error evaluation metrics for machine learning interatomic potentials
Atomistic configurations of (a) split-<110>, (b) tetrahedral, and (c) hexagonal Si interstitials. Comparison of DFT (red dashed lines) and MLIPs on (d) the formation energies Ef of the Si interstitials and (e) the occurrence frequencies in AIMD (K2) and MLIP-MD simulations at 1230 K (Methods).
