Fig. 4: A summary of the validation tests for the GAP-CN potential.
From: Simulating the dynamics of NV− formation in diamond in the presence of carbon self-interstitials
Applied the Nudged Elastic Band (NEB) method to investigate (a) the diffusion barrier of vacancies in diamond, and (b) the barrier for NV inversion. Graph (c) illustrates an analysis of the diffusion barrier of interstitial carbon using a thermodynamic approach. d Comparison of the formation energies computed by GAP-CN, GAP2013, CASTEP and related reference on nitrogen-vacancy (NV) (DFT-PBE)33, vacancy (V) (DFT-PBE)34, interstitial carbon (Ci) (experimental results)35 and substitutional nitrogen (Ns) (DFT-B3LYP)36.
