Welcome to the nomad-neb-workflows documentation

A NOMAD plugin containing the section definitions and normalizer functions of a standard Nudged Elastic Band (NEB) workflow.

Introduction

This neb-workflow plugin lets you link individual calculations that belong to one NEB calculations and automatically extracts reaction and activation energies. NEB calculations are an important tool in computational catalysis and battery research to estimate reaction or migration barriers.

Tutorial

TODO

• Tutorial

How-to guides

How-to guides provide step-by-step instructions for a wide range of tasks, with the overarching topics:

• Install this plugin
• Use this plugin
• Contribute to this plugin
• Contribute to the documentation

Explanation

The explanation section provides background knowledge on this plugin.

Reference

The reference section includes all CLI commands and arguments, all configuration options, the possible schema annotations and their arguments, and a glossary of used terms.