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transition-state-neb

Generate NEB image sets and NEB-specific INCARs for VASP pathway calculations.

13|1|Updated Nov 27, 2025
Search Tags:#automation#workflow#image-generation#incar#vasp#neb#transition-state
One-click install
npx skills add https://github.com/q734738781/CatMaster --skill transition-state-neb
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: transition-state-neb
Source: https://github.com/q734738781/CatMaster/tree/main/skills/transition-state-neb
Command: npx skills add https://github.com/q734738781/CatMaster --skill transition-state-neb

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This Skill streamlines the creation, configuration, and handoff of NEB (nudged elastic band) transition-state pathways by validating endpoints, generating interpolated image directories, and producing NEB-specific INCAR settings to enable consistent VASP batch execution.

Core Features & Use Cases

  • Endpoint validation and image generation: Create a numbered image directory tree from validated initial and final structures with overwrite protection.
  • NEB INCAR templating and patching: Produce a canonical NEB INCAR from a template and emit an authoritative neb_incar_patch.json capturing the diff; enforce allowed iopt values.
  • Execution handoff and evidence collection: Prepare a VASP-ready NEB input set for batch execution and require combined evidence including image counts, INCAR patch path, and execution outcomes.
  • Use Case: Convert a validated reactant/product pair into a complete NEB job bundle, generate the NEB INCAR, and dispatch the folder to the CatMaster VASP batch runner while recording the execution evidence.

Quick Start

Generate NEB images from validated endpoints, create the NEB INCAR from the template, and hand off the image tree to the VASP batch executor.

Frequently Asked Questions about transition-state-neb

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I generate interpolated images for a VASP NEB calculation?▼

To generate interpolated images for a VASP NEB calculation, you provide validated initial and final endpoint structures, and the Skill creates a numbered image directory tree with overwrite protection for pathway interpolation.

What is needed to prepare a NEB-specific INCAR for transition-state calculations?▼

Preparing a NEB-specific INCAR requires a template INCAR for NEB. The Skill produces a canonical INCAR, emits an authoritative neb_incar_patch.json capturing the diff, and enforces allowed iopt values for transition-state calculations.

Can I use this to dispatch a VASP NEB batch execution and collect evidence?▼

Yes, you can dispatch VASP NEB batch execution and collect evidence by integrating with CatMaster's local execution tools to run the VASP-ready input set and record combined execution outcomes, image counts, and patch paths.

Do I need validated endpoint structures before starting nudged elastic band workflow automation?▼

Yes, validated endpoint structures are strictly required before starting nudged elastic band workflow automation. The Skill uses these validated reactant and product pairs to generate the complete NEB job bundle.

What is the best way to handle endpoint validation and image generation for transition-state pathways?▼

The best way to handle endpoint validation and image generation for transition-state pathways is using an automated workflow that converts a validated reactant/product pair into a complete NEB job bundle with directory tree generation and INCAR patching.

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