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Ase geometry optimization starter

Skill ma-compbio-lab/SkillFoundry/skills/computational-chemistry-and-molecular-simulation/ase-geometry-optimization-starter

A framework for discovering, compiling, and validating reusable skills for scientific agents.From the repository description

Install
npx -y skills add ma-compbio-lab/SkillFoundry --skill ase-geometry-optimization-starter

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

0.7 KB, 166 tokens by cl100k_base, as published. Nobody here has run it

ASE Geometry Optimization Starter

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 Ar2 starting geometry
  • attaches a deterministic Lennard-Jones calculator
  • runs ASE BFGS optimization
  • 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

What ships with it: 7 files

5.5 KB alongside SKILL.md, 2 of them executable

assets/

examples/

scripts/

tests/

Keep looking

Skills are one crate of 325,949. Ordering is by how many stacks a row turns up in, so the top of any crate is what has actually been picked rather than what has the most stars.