Installation

Install from PyPI

To install the package, run the following command:

pip install mattersim

In case you want to install the package with the latest version, you can run the following command:

pip install git+https://github.com/microsoft/mattersim.git

Install from source code

To install the package, run the following command under the root of the folder:

conda env create -f environment.yaml
conda activate mattersim
pip install -e .
python setup.py build_ext --inplace

Please note that the installation process may take a while due to the installation of the dependencies. For faster installation, we recommend the users to install with mamba or micromamba, and the uv package manager.

mamba env create -f environment.yaml
mamba activate mattersim
uv pip install -e .
python setup.py build_ext --inplace

Model checkpoints

The currently available model checkpoints can be found in the MatterSim GitHub repository.