ase

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