Table 1 Key parameters used in the CN-GAP potential training
From: Simulating the dynamics of NV− formation in diamond in the presence of carbon self-interstitials
2-body | 3-body | SOAP | |
|---|---|---|---|
δ(eV) | 2 | 0.5 | 0.2 |
rcut(Å) | 3.7 | 3 | 3.7 |
rΔ | 0.4 | ||
σ(Å) | 0.5 | ||
nmax | 12 | ||
lmax | 4 | ||
Sparsification | Uniform | Uniform | CUR |
