Installation

The mlip library can be installed via pip:

pip install mlip

However, this command only installs the regular CPU version of JAX. We recommend that the library is run on GPU. This requires also installing the necessary versions of jaxlib which can also be installed via pip. See the installation guide of JAX for more information. At time of release, the following install command is supported:

pip install -U "jax[cuda12]"

Note that using the TPU version of jaxlib is, in principle, also supported by this library. However, it has not been thoroughly tested and should therefore be considered an experimental feature.

Also, some tasks in mlip will require JAX-MD as a dependency. As the newest version of JAX-MD is not available on PyPI yet, this dependency will not be shipped with mlip automatically and instead must be installed directly from the GitHub repository, like this:

pip install git+https://github.com/jax-md/jax-md.git