mcpbeat

Relax

jinzhezenggroup/computational-chemistry-agent-dftbplus-relax

Prepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization.

356 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

6 sections, as written by the author

DFTB+ Relax (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

  • geometry input
  • relaxation-capable dftb_in.hsd
  • explicit optimizer/convergence controls

It should not submit or execute jobs.

Relax intent is mandatory

Before preparing inputs, classify intent:

  • ion-only relaxation
  • cell+ion relaxation
  • constrained relaxation (e.g., slab constraints)

If intent is ambiguous, ask for clarification.

Must provide

  • structure input
  • SK parameter set choice
  • optimizer settings and convergence target
  • SCC and k-point policies

Usually should be explicit

  • stress/cell update policy
  • fixed-atom/layer constraints
  • charge/spin initialization when relevant

Expected output

  • relaxation-task input/script layout
  • explicit relaxation-policy rationale
  • settings summary and assumptions
  • unresolved choices for confirmation
  • handoff note to dpdisp-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dftbplus-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.