transition-state-neb

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.