Neb

Skill jinzhezenggroup/computational-chemistry-agent-skills/atomistic-workflows/ase/ase-workflows/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.From its SKILL.md

Install

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

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

What its file declares

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SKILL.md

1.1 KB, 141 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.