mcpbeat

Neb

jinzhezenggroup/neb

Prepare ASE NEB workflow tasks with backend-agnostic controls. Use when the user needs reaction-path optimization between initial/final states with explicit image construction, spring settings, and convergence controls.

275 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 neb

The instruction itself

5 sections, as written by the author

ASE NEB Workflow (Subskill)

Scope

This subskill prepares NEB workflow tasks only.

It should generate:

  • NEB workflow script with image setup
  • optimizer/spring/convergence settings
  • output policy for path and barriers

Must provide

  • initial and final structures
  • selected backend adapter
  • number of images
  • optimizer and convergence policy

Usually should be explicit

  • interpolation policy
  • climbing-image setting
  • spring-constant policy

Expected output

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

How to use it

Copy the folder

Take jinzhezenggroup/neb 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.