Relax

Skill jinzhezenggroup/computational-chemistry-agent-skills/atomistic-workflows/ase/ase-workflows/relax

Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill relax

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SKILL.md

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ASE Relax Workflow (Subskill)

Scope

This subskill prepares relaxation workflow tasks only.

It should generate:

optimizer workflow script (BFGS/FIRE etc.)
convergence policy (fmax, max steps)
constraints and trajectory/log policy

Must provide

structure input
selected backend adapter
optimizer choice
force threshold and step limits

Usually should be explicit

fixed-atom/layer constraints
stress-aware relaxation policy
restart behavior

Expected output

relax workflow script/layout
optimizer/convergence summary
assumptions and unresolved choices
handoff note to dpdisp-submit if execution is requested

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.