Table 2 Parameters for the GAP-SOAP (many-body) term.
From: Machine-learned interatomic potentials for alloys and alloy phase diagrams
Parameter | Value | comment |
|---|---|---|
rcut | 4.5 Å | Cutoff distance |
Cutoff_transition_width | 0.5 Å | Cutoff smoothing length scale |
δ | 0.2 eV | Typical contribution to energy |
nsparse | 500 | Number of basis functions |
\({n}_{\max }\) | 8 | Radial basis truncation |
\({l}_{\max }\) | 8 | Angular basis truncation |
ζ | 2 | Power SOAP kernel is raised to |
σatom | 0.5 Å | Smoothing of atoms in neighbor density |
