| name | ase |
| description | 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. |
ASE - Atomic Simulation Environment
Overview
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.
Installation
uv pip install ase
Quick Start
from ase.io import read, write
from ase.build import bulk
cu = bulk("Cu", "fcc", a=3.6)
write("cu.cif", cu)
Core Capabilities
1. File Format Conversion
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
2. Structure Building
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
3. Geometry Optimization
Run a small geometry optimization with EMT.
python scripts/structure_builder.py POSCAR relaxed.xyz --optimize --calculator EMT
Best Practices
- Specify vacuum for 2D systems
- Validate final structures visually
- Prefer CIF or XYZ for interoperability
