agentsclimarketplace

Relax

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

Agent skills to run computational-chemistry tasks, used in OpenClaw

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

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

What its author says it does

Copied from the file, not written here

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.

The file declares its own license as MIT. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.1 KB, as published. Nobody here has run it

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

Keep looking

Skills are one crate of 328,083. 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.