itamblyn / SURFACES Public

Scripts for generating molecule surface interface total energy calc

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Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
resources		resources
vdW		vdW
C_arc.xyz		C_arc.xyz
C_linear.xyz		C_linear.xyz
N_arc.xyz		N_arc.xyz
N_linear.xyz		N_linear.xyz
POSCAR		POSCAR
README.md		README.md
S_arc.xyz		S_arc.xyz
S_linear.xyz		S_linear.xyz
alignment.vmd		alignment.vmd
armchair.xyz		armchair.xyz
combine_xyz.py		combine_xyz.py
rotator.ipynb		rotator.ipynb
rotator_ASE-Copy1.ipynb		rotator_ASE-Copy1.ipynb
rotator_ASE.ipynb		rotator_ASE.ipynb
rotator_XYZ.py		rotator_XYZ.py
zigzag.xyz		zigzag.xyz