ASE NEB Workflow (Subskill)
SkillMediaPrepare 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.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the ASE NEB Workflow (Subskill) skill
What this skill tells your AI
The instructions your AI receives, as published by jinzhezenggroup/computational-chemistry-agent-skills in atomistic-workflows/ase/ase-workflows/neb/SKILL.md and read by ahel’s review.
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-submitif execution is requested
Signals
- GitHub stars
- 138
- Forks
- 26
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
neb- Source
- github.com/jinzhezenggroup/computational-chemistry-agent-skills