sp² nanocrystalline¶

A 40 Å cubic carbon supercell (~5974 atoms), graphitic (3-coordinate) grains.

carbon_sp2_nc_generate.py reproduces this case.

MACE+wall relaxation¶

Energy¶

Carbon sp² nanocrystalline MACE energy per atom

stage	E (eV/atom)
after orientation refinement	-8.172
after cleanup	-8.239
after MACE	-8.691

g₃ distributions¶

After cleanup

After MACE

Bond length and angle distributions¶

Carbon sp² nanocrystalline bond length distribution

Carbon sp² nanocrystalline angle distributions

Carbon sp² nanocrystalline pairwise g(r)