Diamond¶
A 40 Å cubic carbon supercell (~10887 atoms), nanocrystalline diamond.
Orientation refinement¶
FIRE relaxation¶
stage |
bond mean (Å) |
bond σ (Å) |
|---|---|---|
Voronoi |
1.538 |
0.050 |
after orient |
1.538 |
0.051 |
after cleanup |
1.544 |
0.018 |
after FIRE |
1.545 |
0.073 |
MACE-MP0 single point of the final structure: -8.285 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
