neb

What problem does it solve?

Prepare ASE NEB workflow tasks with backend-agnostic controls to perform reaction-path optimization between specified states, enabling consistent image construction, spring settings, and convergence criteria.

Core Features & Use Cases

• Backend-agnostic NEB preparation: generates a complete NEB workflow script with image setup, optimizer, springs, and convergence settings.
• Explicit control: supports explicit initial/final states, interpolation policy, climbing-image options, and spring-constant strategies.
• Use Case: a chemist wants to map a reaction pathway between two states using a custom backend adapter and calibrated convergence thresholds, producing ready-to-run NEB scripts.

Quick Start

Provide initial and final structures, select a backend adapter, specify the number of images, and configure the optimizer and convergence policy to generate the NEB workflow.