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Carbon

Carbon supercells (40 × 40 × 40 Å) across the sp²/sp³ mixing axis, refined with MACE-MP0.

Final MACE structures

Energy across regimes

Carbon energy per atom across regimes

Summary

regimeatomsorient acceptsfinal E (eV/atom)
sp² nanocrystalline597425-8.691
Mixed sp²/sp³843117-8.632
sp³ nanocrystalline1088720-8.626

Per-regime pages