Fig. 2: Diffusions of point defects in Si.
From: Discrepancies and error evaluation metrics for machine learning interatomic potentials
Arrhenius plots of the diffusivity of (a) vacancy and (b) interstitial in Si from AIMD and MLIP-MD simulations. The missing data points indicate the failure of the MD simulations due to either the melting of the crystal structure or an insufficient number of atom hops to quantify diffusivities (See Supplementary Tables 4, 5). The error bars of diffusivities are estimated based on the scheme in ref. 4 (Methods).
