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. Use this command instead to install the GPU-compatible version:

pip install "mlip[cuda13]"

This command installs the CUDA 13 version of JAX.

To install the CUDA 12 version instead, run:

pip install "mlip[cuda12]"

For any other custom versions, please install mlip without the cuda flag and install the desired JAX version via pip.

We also support installation of the TPU version of JAX via this command:

pip install "mlip[tpu]"

Note that using the TPU version of JAX for mlip has not been tested with the same thoroughness as the GPU version, and should therefore be considered an experimental feature.