Nanocrystalline¶
A 40 Å cubic silicon supercell (~3068 atoms), large crystalline grains with amorphous boundaries.
silicon_nanocrystalline_generate.py reproduces this case.
Orientation refinement¶
MACE+wall relaxation¶
Energy¶
stage |
E (eV/atom) |
|---|---|
after orientation refinement |
-4.856 |
after cleanup |
-5.028 |
after MACE |
-5.182 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
