ase_uhal

Implementation of "Universal HyperActive Learning" compatible with the Atomic Simulation Environment (ASE)

Documentation

Documentation is available at https://kermodegroup.github.io/ase_uhal/

Base Installation

Requires:

• Python >= 3.10
• Julia >= 1.11 (for ACE descriptor features)

NOTE: This package is intended to always be used in conjunction with additional dependencies, see the next section for more information.

Basic installation can be achieved via pip

pip install ase-uhal

You can also clone the Git repository:

git clone https://github.com/kermodegroup/ase_uhal.git
cd ase_uhal
pip install .

Extra Dependencies

ase_uhal supports interfaces to multiple MLIP architectures. To avoid a very large number of mandatory dependencies, specific requirements for each MLIP model are implemented as optional dependencies to this package. For example, to install the MACE compatibility,

pip install ase-uhal[mace]

ACE Installation

ACE installation is more complex, as it requires a connection between Python and Julia, both with the correct modules installed. This is handled by pyjuliapkg, and can be achieved via:

pip install .[ace]
python -c "import ase_uhal; ase_uhal.install_ace_deps()"

For more details on this, including customising the Julia installation, see the documentation.

Copyright

Copyright (c) 2025, Thomas Rocke

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.11.