Description:

agox 3.8.0

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/
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)

License
AGOX is released under the GPLv3 license.

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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