ASE Geometry Optimization Starter
SkillAI & modelsUse this skill to optimize a tiny argon dimer with ASE and summarize the final geometry.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the ASE Geometry Optimization Starter skill
About this capability
A framework for discovering, compiling, and validating reusable skills for scientific agents.
What this skill tells your AI
The instructions your AI receives, as published by ma-compbio-lab/skillfoundry in skills/computational-chemistry-and-molecular-simulation/ase-geometry-optimization-starter/SKILL.md and read by ahel’s review.
Use this skill to optimize a tiny argon dimer with ASE and summarize the final geometry.
What This Skill Does
- reads a small JSON specification for an
Ar2starting geometry - attaches a deterministic Lennard-Jones calculator
- runs ASE
BFGSoptimization - reports initial and final distances plus energy improvement
Run
./slurm/envs/chem-tools/bin/python skills/computational-chemistry-and-molecular-simulation/ase-geometry-optimization-starter/scripts/run_ase_geometry_optimization.py --input skills/computational-chemistry-and-molecular-simulation/ase-geometry-optimization-starter/examples/toy_argon_dimer.json --out scratch/chemistry/ase_geometry_optimization_summary.json
Signals
- GitHub stars
- 39
- Forks
- 5
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
ase-geometry-optimization-starter- Source
- github.com/ma-compbio-lab/skillfoundry