Welcome to AGOX’s documentation!

AGOX is a Python package for global optimization of atomistic structures, leveraging state of the art machine learning techniques to efficiently solve complicated problems. AGOX supports a variety of algorithms through its modular design and is designed to be easily extensible.

Please reach out to us on our GitLab page if you have any questions or suggestions!

Contents

• Installation
• Getting started
• Search algorithms
• Modifying algorithms
• AGOX Framework
• Writing new modules.
• Generators
• Models
• Bonus topics
• Command-line tools
• Citation

API

• agox
  • Subpackages
  • Submodules
  • Package Contents

Funding

This work has been supported by funding from the Villum foundation, the Danish National Research Foundation, and is developed by members of Center for Interstaller Catalysis (Intercat).

Note

This documentation is a work in progress!