Table 1.
SOAP parameters14 for the pair of kernels defined in this work and results for atomic sites in crystalline Si allotropes as obtained from both kernels.
| NN kernel | NNN kernel | |||
|---|---|---|---|---|
| Basis set size (n max, l max) | (16, 16) | (16, 16) | ||
| Cutoff radius r
cut [Å] Transition width r Δ [Å] |
2.85 0.30 |
5.00 0.60 |
||
| Smoothness σat [Å] | 0.30 | 0.60 | ||
| Similarity of diamond‐type c‐Si and other allotropes | ||||
| [lonsdaleite] | Si1≡Si2 (2b) | 1.000 | 0.974 | |
| oS2417 | Si1 (8f) Si2 (8f) Si3 (8f) |
0.980 0.994 0.987 |
0.792 0.908 0.747 |
|
| [β‐tin] | Si (4a) | 0.723 | 0.342 | |