Installation & License - FAIR Chemistry Documentation

Installation¶

To install fairchem-core you will need to setup the fairchem-core environment. We support either pip or uv. Conda is no longer supported and has also been dropped by pytorch itself. Note you can still create environments with conda and use pip to install the packages.

Step 1: Create a virtual environment¶

virtualenv -p python3.12 fairchem
source fairchem/bin/activate

Step 2: Install the package¶

pip install fairchem-core

For developers contributing to fairchem

Clone the repo and install in editable mode:

git clone git@github.com:facebookresearch/fairchem.git
cd fairchem
pip install -e src/packages/fairchem-core[dev]

Subpackages¶

In addition to fairchem-core, there are related packages for specialized tasks or applications. Each can be installed with pip or uv just like fairchem-core:

Data Packages¶

Utilities for generating input configurations and working with specific datasets:

fairchem-data-oc

Code for generating adsorbate-catalyst input configurations

fairchem-data-omat

Code for generating OMat24 input configurations and VASP input sets

fairchem-data-omc

Code for generating OMC (Molecular Crystals) VASP inputs

fairchem-data-omol

Code for generating OMOL input configurations

fairchem-data-odac

Code for ODAC MOF configurations and VASP input sets for direct air capture

Application Packages¶

Higher-level applications built on top of FAIRChem models:

fairchem-applications-adsorbml

Module for calculating minimum adsorption energies

fairchem-applications-cattsunami

Accelerating transition state energy calculations with pre-trained GNNs

fairchem-applications-fastcsp

Accelerated molecular crystal structure prediction with UMA

fairchem-applications-ocx

Bridging experiments to computational models

Integration & Demo Packages¶

Tools for integrating with other software or demo APIs:

fairchem-lammps

Use FAIRChem models with LAMMPS for large-scale MD simulations

fairchem-demo-ocpapi

Python client library for the Open Catalyst Demo API

Access to gated models on HuggingFace¶

To access gated models like UMA, you need to get a HuggingFace account and request access to the UMA models.

License¶

Repository software¶

The software in this repo is licensed under an MIT license unless otherwise specified.

MIT License

MIT License

Copyright (c) Meta, Inc. and its affiliates.

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

Terms of use & privacy policy¶

Please read the following Terms of Use and Privacy Policy covering usage of fairchem software and models.

Model checkpoints and datasets¶

Please check each dataset and model for their own licenses.