python-ase
CommunityASE expertise for fast atomistic workflows.
Education & Research#automation#geometry-optimization#molecular-dynamics#calculation-setup#structure-building#ase#atomistic
Authorjkitchin
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Expert guidance for using the Atomic Simulation Environment (ASE) to build structures, set up calculators, run geometry optimizations and molecular dynamics, and analyze results with automation patterns.
Core Features & Use Cases
- Structure Building: create molecules, surfaces, bulk crystals, and nanoparticles.
- Calculator Setup: attach EMT, VASP, GPAW, QE, and other calculators.
- Dynamics & Optimization: geometry optimization, MD, and NEB workflows.
- Analysis & Automation: extract energies, forces, trajectories; automate high-throughput scripts.
Quick Start
Ask the skill to build a Pt(111) surface, add CO as adsorbate, attach an EMT calculator, and run a quick relaxation.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: python-ase Download link: https://github.com/jkitchin/skillz/archive/main.zip#python-ase Please download this .zip file, extract it, and install it in the .claude/skills/ directory.