Table 1 Hyperparameters for the NEP training
Parameter | Value | Parameter | Value |
|---|---|---|---|
version | NEP4 | type | 6 Cu C Cr Mo Ti W |
\({r}_{C}^{R}\) | 6 Å | \({r}_{C}^{A}\) | 4 Å |
\({n}_{\max }^{R}\) | 8 | \({n}_{\max }^{A}\) | 8 |
\({N}_{{basis}}^{R}\) | 10 | \({N}_{{basis}}^{A}\) | 10 |
\({l}_{\max }^{3b}\) | 4 | \({l}_{\max }^{4b}\) | 2 |
\({l}_{\max }^{5b}\) | 0 | \({N}_{{neuron}}\) | 50 |
\({N}_{{batch}}\) | 1200 | \({N}_{{generation}}\) | 300,000 |
