Table 1 Configurations included in the complete training dataset, encompassing both the primary training set and additional structures incorporated during iterative learning
Category | Structure type | Number of structures | Number of atoms | |
|---|---|---|---|---|
Bulks | GaN | 747 | 68,884 | |
KOH | 1222 | 197,964 | ||
Reaction products | Ga2O3+NH3 | 414 | 53,820 | |
Ga(OH)3+NH3 | 414 | 45,540 | ||
Ga(OH)3+NH3+mH2O | 414 | 46,368 | ||
[Ga(OH)4]−+K++NH3 | 414 | 47,196 | ||
[Ga(OH)4]−+K++NH3+mH2O | 207 | 27,738 | ||
[Ga(OH)4]−+K++H2O | 414 | 55,890 | ||
NH3+K+OH−+H2O | 414 | 53,406 | ||
GaN/solution interface | m-plane | Top | 668 | 156,312 |
Sub | 668 | 156,312 | ||
Iterative learning | 5308 | 1,554,126 | ||
Total | 11,304 | 2,463,556 | ||
