Graphite¶
A 40 Å cubic carbon supercell (~5974 atoms), nanocrystalline graphite.
Orientation refinement¶
FIRE relaxation¶
stage |
bond mean (Å) |
bond σ (Å) |
|---|---|---|
Voronoi |
1.430 |
0.048 |
after orient |
1.429 |
0.047 |
after cleanup |
1.430 |
0.034 |
after FIRE |
1.464 |
0.067 |
MACE-MP0 single point of the final structure: -8.501 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
