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From ase
Use when manipulating atomistic structures, converting between file formats (CIF, POSCAR, XYZ, LAMMPS data), building supercells and surfaces, or running small geometry optimizations with ASE-supported calculators.
How this skill is triggered — by the user, by Claude, or both
Slash command
/ase:aseThe summary Claude sees in its skill listing — used to decide when to auto-load this skill
ASE is the universal glue for atomistic simulations. Use this skill to read and write structure files, build supercells and surfaces, and run small test calculations.
ASE is the universal glue for atomistic simulations. Use this skill to read and write structure files, build supercells and surfaces, and run small test calculations.
uv pip install ase
from ase.io import read, write
from ase.build import bulk
cu = bulk("Cu", "fcc", a=3.6)
write("cu.cif", cu)
Convert between CIF, POSCAR, XYZ, and LAMMPS data.
python scripts/structure_converter.py POSCAR output.cif
python scripts/structure_converter.py structure.cif output.xyz
Build supercells and surfaces.
python scripts/structure_builder.py POSCAR supercell.xyz --supercell 2 2 2
python scripts/structure_builder.py POSCAR slab.xyz --surface 1 1 1 --layers 4 --vacuum 10.0
Run a small geometry optimization with EMT.
python scripts/structure_builder.py POSCAR relaxed.xyz --optimize --calculator EMT
Creates, edits, and optimizes skills for Claude Code, including drafting, evaluating with test prompts, iterating on performance, and improving skill descriptions for better triggering accuracy.
npx claudepluginhub wugroup-xjtlu/cc-skills-zhenghaowu-group --plugin ase