Installation

From PyPI

To use mlipx, first install it using pip:

(.venv) $ pip install mlipx

Note

The mlipx package installation does not contain any MLIP packages. Due to different dependencies, it is highly recommended to install your preferred MLIP package individually into the same environment. We provide extras for the MLIP packages included in our documentation. You can install them using extras (not exhaustive):

(.venv) $ pip install mlipx[mace]
(.venv) $ pip install mlipx[orb]

To get an overview of the currently available models mlipx is familiar with, you can use the following command:

(.venv) $ mlipx info

Note

If you encounter en error like Permission denied '/var/cache/dvc' you might want to reinstall pip install platformdirs==3.11.0 or pip install platformdirs==3.10.0 as discussed at https://github.com/iterative/dvc/issues/9184

From Source

To install and develop mlipx from source we recommend using https://docs.astral.sh/uv. More information and installation instructions can be found at https://docs.astral.sh/uv/getting-started/installation/ .

(.venv) $ git clone https://github.com/basf/mlipx
(.venv) $ cd mlipx
(.venv) $ uv sync
(.venv) $ source .venv/bin/activate

You can quickly switch between different MLIP packages extras using uv sync command.

(.venv) $ uv sync --extra mattersim
(.venv) $ uv sync --extra sevenn