NEB Barrier Calculation

This skill calculates the activation energy barrier for atomic migration or chemical reaction transition states using the Nudged Elastic Band (NEB) method with Machine Learning Interatomic Potentials (MLIPs).

Supports both:

• Materials: solid-state diffusion barriers (periodic systems)
• Chemistry: molecular transition states (non-periodic systems)

The script auto-detects periodic boundary conditions from the input structures.

Tools

1. calculate_barrier.py

Performs the NEB calculation between two endpoint structures.

Usage: