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sp² nanocrystalline

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

carbon_sp2_nc_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Carbon sp² nanocrystalline MACE energy per atom
stageE (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 distributionCarbon sp² nanocrystalline angle distributionsCarbon sp² nanocrystalline pairwise g(r)