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.

gabrielmoreira Updated 17 repo stars

File contents

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

gabrielmoreira/agent-skills-mirror/tree/main/mirrors/repos/jinzhezenggroup@computational-chemistry-agent-skills/atomistic-workflows/ase/ase-workflows/neb commit dc8132afc4

Frequently asked questions

npx skillmds@latest add gabrielmoreira/neb