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Neb

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

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

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

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What its author says it does

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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.

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

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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

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

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