Atomistic Global Optimization X (AGOX)

AGOX is a package for global optimization of atomic system using e.g. the energy calculated from density functional theory as the objective function. AGOX interfaces with the Atomistic Simulation Environment (ASE) and as such supports any of calculators in ASE as objectives for optimization.

AGOX is built to be flexible, consisting of modules that can be put together to create an optimization algorithm, from simple random searches to Bayesian searches guided by a surrogate model and many more.

Check out the documentation at

https://agox.gitlab.io/agox/

Installation

AGOX can be installed from PyPI

pip install agox

Or from source by cloning the repo.

Contributions & Issues

Feel free to make a fork and submit a merge request!

If you have an issue or a question please post it on the issue board!

Authors

The main AGOX framework has been written by

• Mads-Peter Verner Christiansen
• Nikolaj Rønne
• Bjørk Hammer

with inspiration and help from current and previous members of the Hammer group at Aarhus University, Denmark. Parts of the code have been contributed by

• Andreas Slavensky (Complementary Energy Generator)
• Florian Brix (Symmetry generators)
• Joe Pitfield (Replica-exchange)
• Jon Eunan Quinlivan Dominguez (Grand canonical)

License

AGOX is released under the GPLv3 license.