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.

jinzhezenggroup Updated

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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

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

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/atomistic-workflows/ase/ase-workflows/relax commit cd8add095f

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/relax-6