Implementation of "Universal HyperActive Learning" compatible with the Atomic Simulation Environment (ASE)
Documentation is available at https://kermodegroup.github.io/ase_uhal/
Requires:
- Python >= 3.10
- Julia >= 1.11 (for ACE descriptor features)
Basic installation can be achieved by Git cloning this repository, and installing via pip:
git clone https://github.com/kermodegroup/ase_uhal.git
cd ase_uhal
pip install .Interfaces to MLIP descriptors are handled as optional dependencies to this package. For example, to install the MACE compatibility,
pip install .[mace]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 (c) 2025, Thomas Rocke
Project based on the Computational Molecular Science Python Cookiecutter version 1.11.