Liquid¶
A 40 Å cubic silicon supercell (~3068 atoms), melt (Langevin MD at the melting point).
silicon_liquid_generate.py reproduces this case.
MACE+wall relaxation¶
Energy¶
stage |
E (eV/atom) |
|---|---|
after cleanup |
-4.594 |
after MACE |
-4.711 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
