mcpbeat

Relax

jinzhezenggroup/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.

289 tokens
context cost
the whole folder, loaded on every use
1
files
instructions only
0
copies elsewhere
how many repositories repackaged it
118
stars on the repo
on the repository, not the skill itself

Install

one command, takes just this skill from the repository 
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill relax

The instruction itself

5 sections, as written by the author

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

How to use it

Copy the folder

Take jinzhezenggroup/relax from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

The agent identifies a skill by the name field in its header. Two skills with the same name cannot sit side by side — one of them will be ignored.