python-ase

Expert assistance for working with the Atomic Simulation Environment (ASE) Python library.

What This Skill Does

This skill enhances Claude Code with deep knowledge of ASE, enabling it to help you:

• Build atomic structures - Molecules, surfaces, bulk crystals, nanoparticles
• Set up calculations - Configure VASP, GPAW, Quantum ESPRESSO, and other calculators
• Run simulations - Geometry optimization, molecular dynamics, NEB calculations
• Analyze results - Extract energies, forces, trajectories, band structures
• Write automation scripts - High-throughput workflows and batch processing
• Debug issues - Identify common problems and suggest fixes

When to Use This Skill

Claude will automatically use this skill when you're working with ASE-related tasks. You can also explicitly request it:

• "Using the python-ase skill, help me set up a Pt(111) surface calculation"
• "Show me how to calculate adsorption energies with ASE"
• "What's the best way to run NEB in ASE?"

What You Get

1. Complete Working Examples

Ask for help and get production-ready code:

# Example: "Help me create a Pt(111) surface with CO adsorbed"
from ase.build import fcc111, add_adsorbate
from ase.optimize import BFGS
from ase.calculators.vasp import Vasp

# Build structure
slab = fcc111('Pt', size=(4, 4, 4), vacuum=10.0)
add_adsorbate(slab, 'CO', height=2.0, position='fcc')

# Set up calculator
calc = Vasp(xc='PBE', encut=400, kpts=(4, 4, 1))
slab.calc = calc

# Optimize
opt = BFGS(slab, trajectory='opt.traj')
opt.run(fmax=0.05)

2. Best Practices Guidance

• Appropriate convergence criteria for your calculation type
• Common pitfalls and how to avoid them
• Performance optimization tips
• Proper error handling

3. Complete Workflows

End-to-end examples for common tasks:

• Surface adsorption energy calculations
• Lattice constant optimization
• Reaction barrier calculations (NEB)
• Band structure and DOS
• Molecular dynamics setup

4. Quick Reference

Fast access to common patterns:

• Structure building cheat sheet
• Calculator templates (VASP, GPAW, etc.)
• Optimization setups
• I/O operations
• Convergence testing

Installation Requirements

To use this skill effectively, you need:

# Install ASE
pip install ase

# Optional: Install calculators you plan to use
pip install gpaw  # For GPAW
# VASP, Quantum ESPRESSO, etc. require separate installation

Example Interactions

Example 1: Building a Surface

You: Help me create an Au(111) surface with an oxygen atom adsorbed

Claude: I'll help you create an Au(111) surface with oxygen adsorption using ASE.
[Provides complete code with explanations]

Example 2: Running Calculations

You: Set up a VASP geometry optimization for this structure

Claude: I'll set up a VASP calculation with appropriate parameters for geometry optimization.
[Provides calculator setup, optimization code, and convergence criteria]

Example 3: Analyzing Results

You: How do I extract the adsorption energy from my calculation?

Claude: To calculate the adsorption energy, you need three separate calculations...
[Provides complete workflow with code]

Example 4: Troubleshooting

You: My optimization isn't converging, what should I check?

Claude: Let me help you debug the optimization issue. Common problems include...
[Provides debugging steps and validation code]

Skill Contents

• SKILL.md - Complete ASE reference for Claude (~350 lines)

  • Core concepts and workflows
  • Common patterns with code examples
  • Best practices and debugging tips

• QUICK_REFERENCE.md - Condensed cheat sheet

  • Structure building patterns
  • Calculator templates
  • I/O operations
  • Convergence criteria

• examples/ - Working example scripts

  • adsorption_energy.py - Calculate adsorption energies
  • lattice_optimization.py - Optimize lattice constants
  • neb_barrier.py - Calculate reaction barriers

Tips for Best Results

1. Be specific about your calculation type (optimization, MD, static, bands)
2. Mention your calculator if you have a preference (VASP, GPAW, etc.)
3. Share error messages for debugging help
4. Ask for validation - Claude can help check structures before expensive calculations

Skill Level

This skill is suitable for:

• Beginners - Clear examples and explanations
• Intermediate - Best practices and optimization tips
• Advanced - Complex workflows (NEB, band structures, automation)

Related Skills

• python-pymatgen - Materials analysis and structure manipulation
• python-testing - Writing tests for your ASE scripts
• eln - Documenting computational experiments

Contributing

If you find issues or have suggestions for improving this skill:

1. Submit an issue to the skillz repository
2. Suggest additional examples or workflows
3. Share common problems you'd like documented

License

This skill documentation is part of the skillz project (MIT License).

Resources

• ASE Official Documentation
• ASE Tutorial
• ASE GitHub