ocp

Use AI to model and discover new catalysts for use in renewable energy storage to help in addressing climate change.
https://github.com/facebookresearch/fairchem

Category: Renewable Energy
Sub Category: Hydro Energy

Keywords from Contributors

transforms archiving measur autograd animals conversion observation convolutional-neural-networks optimize generic

Last synced: about 11 hours ago
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Repository metadata

FAIR Chemistry's library of machine learning methods for chemistry

Host: GitHub
URL: https://github.com/facebookresearch/fairchem
Owner: facebookresearch
License: other
Created: 2019-09-26T04:47:27.000Z (almost 6 years ago)
Default Branch: main
Last Pushed: 2025-06-19T23:04:22.000Z (8 days ago)
Last Synced: 2025-06-20T19:14:55.475Z (8 days ago)
Language: Python
Homepage: https://fair-chem.github.io
Size: 36.1 MB
Stars: 1,526
Watchers: 32
Forks: 337
Open Issues: 32
Releases: 32
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: LICENSE.md
- Code of conduct: CODE_OF_CONDUCT.md
- Citation: CITATION.cff

`fairchem` by the FAIR Chemistry team

fairchem is the FAIR Chemistry's centralized repository of all its data, models,
demos, and application efforts for materials science and quantum chemistry.

⚠️ FAIRChem version 2 is a breaking change from version 1 and is not compatible with our previous pretrained models and code.
If you want to use an older model or code from version 1 you will need to install version 1,
as detailed here.

⚠️ Some of the docs and new features in FAIRChem version 2 are still being updated so you may see some changes over the next few weeks. Check back here for the latest instructions. Thank you for your patience!

Read our latest release post!

Read about the UMA model and OMol25 dataset release.

Try the demo!

If you want to explore model capabilities check out our
educational demo

Installation

Although not required, we highly recommend installing using a package manager and virtualenv such as uv, it is much faster and better at resolving dependencies than standalone pip.

Install fairchem-core using pip

pip install fairchem-core

Quick Start

The easiest way to use pretrained models is via the ASE FAIRChemCalculator.
A single uma model can be used for a wide range of applications in chemistry and materials science by picking the
appropriate task name for domain specific prediction.

Instantiate a calculator from a pretrained model

Make sure you have a Hugging Face account, have already applied for model access to the
UMA model repository, and have logged in to Hugging Face using an access token.
You can use the following to save an auth token,

huggingface-cli login

Set the task for your application and calculate

oc20: use this for catalysis
omat: use this for inorganic materials
omol: use this for molecules
odac: use this for MOFs
omc: use this for molecular crystals

Relax an adsorbate on a catalytic surface,

from ase.build import fcc100, add_adsorbate, molecule
from ase.optimize import LBFGS
from fairchem.core import pretrained_mlip, FAIRChemCalculator

predictor = pretrained_mlip.get_predict_unit("uma-s-1", device="cuda")
calc = FAIRChemCalculator(predictor, task_name="oc20")

# Set up your system as an ASE atoms object
slab = fcc100("Cu", (3, 3, 3), vacuum=8, periodic=True)
adsorbate = molecule("CO")
add_adsorbate(slab, adsorbate, 2.0, "bridge")

slab.calc = calc

# Set up LBFGS dynamics object
opt = LBFGS(slab)
opt.run(0.05, 100)

Relax an inorganic crystal,

from ase.build import bulk
from ase.optimize import FIRE
from ase.filters import FrechetCellFilter
from fairchem.core import pretrained_mlip, FAIRChemCalculator

predictor = pretrained_mlip.get_predict_unit("uma-s-1", device="cuda")
calc = FAIRChemCalculator(predictor, task_name="omat")

atoms = bulk("Fe")
atoms.calc = calc

opt = LBFGS(FrechetCellFilter(atoms))
opt.run(0.05, 100)

Run molecular MD,

from ase import units
from ase.io import Trajectory
from ase.md.langevin import Langevin
from ase.build import molecule
from fairchem.core import pretrained_mlip, FAIRChemCalculator

predictor = pretrained_mlip.get_predict_unit("uma-s-1", device="cuda")
calc = FAIRChemCalculator(predictor, task_name="omol")

atoms = molecule("H2O")
atoms.calc = calc

dyn = Langevin(
    atoms,
    timestep=0.1 * units.fs,
    temperature_K=400,
    friction=0.001 / units.fs,
)
trajectory = Trajectory("my_md.traj", "w", atoms)
dyn.attach(trajectory.write, interval=1)
dyn.run(steps=1000)

Calculate a spin gap,

from ase.build import molecule
from fairchem.core import pretrained_mlip, FAIRChemCalculator

predictor = pretrained_mlip.get_predict_unit("uma-s-1", device="cuda")

#  singlet CH2
singlet = molecule("CH2_s1A1d")
singlet.info.update({"spin": 1, "charge": 0})
singlet.calc = FAIRChemCalculator(predictor, task_name="omol")

#  triplet CH2
triplet = molecule("CH2_s3B1d")
triplet.info.update({"spin": 3, "charge": 0})
triplet.calc = FAIRChemCalculator(predictor, task_name="omol")

triplet.get_potential_energy() - singlet.get_potential_energy()

LICENSE

fairchem is available under a MIT License. Models/checkpoint licenses vary by application area.

Citation (CITATION.cff)

cff-version: 1.2.0
title: "FAIRChem"
version: 2.2.0
message: "If you use this software, please cite it as below."
doi: 10.5281/zenodo.15587498
url: "https://github.com/facebookresearch/fairchem"
license:
- MIT
authors:
- affiliation: FAIR, Meta
  family-names: Muhammed Shuaibi
- affiliation: FAIR, Meta AI
  family-names: Abhishek Das
- affiliation: FAIR, Meta
  family-names: Anuroop Sriram
- family-names: Misko
- affiliation: FAIR, Meta AI
  family-names: Luis Barroso-Luque
- family-names: Ray Gao
- family-names: Siddharth Goyal
- affiliation: FAIR, Meta AI
  family-names: Zachary Ulissi
- affiliation: FAIR, Meta
  family-names: Brandon Wood
- affiliation: Microsoft
  family-names: Tian Xie
- affiliation: Carnegie Mellon University
  family-names: Junwoong Yoon
- family-names: Brook Wander
- affiliation: Radical AI
  family-names: Adeesh Kolluru
- family-names: Richard Barnes
- affiliation: Carnegie Mellon University
  family-names: Ethan Sunshine
- affiliation: Toyota Research Institute
  family-names: Kevin Tran
- family-names: Xiang
- affiliation: FAIR, Meta AI
  family-names: Daniel Levine
- family-names: Nima Shoghi
- family-names: Ilias Chair
- affiliation: FAIR, Meta AI
- family-names: Janice Lan
- affiliation: Georgia Institute of Technology
  family-names: Kaylee Tian
- affiliation: Carnegie Mellon University
  family-names: Joseph Musielewicz
- family-names: clz55
- family-names: Weihua Hu
- affiliation: FAIR, Meta AI
- family-names: Kyle Michel
- family-names: willis
- family-names: vbttchr
message: If you use this software, please cite it using the metadata from this file.
repository-code: https://github.com/facebookresearch/fairchem
type: software

Owner metadata

Name: Meta Research
Login: facebookresearch
Email:
Kind: organization
Description:
Website: https://opensource.fb.com
Location: Menlo Park, California
Twitter:
Company:
Icon url: https://avatars.githubusercontent.com/u/16943930?v=4
Repositories: 1060
Last ynced at: 2024-12-17T01:36:52.238Z
Profile URL: https://github.com/facebookresearch

GitHub Events

Total

Create event: 95
Release event: 10
Issues event: 126
Watch event: 403
Delete event: 76
Member event: 1
Issue comment event: 198
Push event: 341
Pull request review comment event: 86
Pull request review event: 138
Pull request event: 146
Fork event: 46

Last Year

Create event: 95
Release event: 10
Issues event: 126
Watch event: 403
Delete event: 76
Member event: 1
Issue comment event: 198
Push event: 341
Pull request review comment event: 86
Pull request review event: 138
Pull request event: 146
Fork event: 46

Committers metadata

Last synced: 6 days ago

Total Commits: 975
Total Committers: 53
Avg Commits per committer: 18.396
Development Distribution Score (DDS): 0.762

Commits in past year: 259
Committers in past year: 25
Avg Commits per committer in past year: 10.36
Development Distribution Score (DDS) in past year: 0.753

Name	Email	Commits
Abhishek Das	d**k@g**m	232
Muhammed Shuaibi	4****i	224
anuroopsriram	a**s@f**m	82
Misko	m**o@m**m	69
Luis Barroso-Luque	l****e	67
rayg1234	7****4	66
zulissimeta	1****a	29
Siddharth Goyal	s**l@f**m	28
Brandon Wood	b**d@b**u	19
Tian Xie	t**e@g**m	13
dependabot[bot]	4****]	13
Brook Wander	7****r	12
Adeesh Kolluru	4****u	12
junwoony	j**n@g**m	11
Richard Barnes	r**s@u**u	10
Nima Shoghi	n**i@f**m	10
Ethan Sunshine	9****e	8
Kevin Tran	k**1@g**m	7
Daniel Levine	l**s@m**m	7
Johannes Klicpera	j**a@m**g	6
Xiang	3****x	5
Nima Shoghi	n**i@g**m	4
Ilias Chair	8****r	3
Janice Lan	j**n@f**m	3
Facebook Community Bot	f****t	2
Kyle Michel	5****l	2
Weihua Hu	w**6@g**m	2
clz55	5****5	2
jmusiel	7****l	2
nianhant	n**t@a**u	2
and 23 more...

Committer domains:

Issue and Pull Request metadata

Last synced: 2 days ago

Total issues: 161
Total pull requests: 192
Average time to close issues: 20 days
Average time to close pull requests: 6 days
Total issue authors: 95
Total pull request authors: 25
Average comments per issue: 2.55
Average comments per pull request: 0.73
Merged pull request: 134
Bot issues: 0
Bot pull requests: 19

Past year issues: 157
Past year pull requests: 192
Past year average time to close issues: 15 days
Past year average time to close pull requests: 6 days
Past year issue authors: 92
Past year pull request authors: 25
Past year average comments per issue: 2.52
Past year average comments per pull request: 0.73
Past year merged pull request: 134
Past year bot issues: 0
Past year bot pull requests: 19

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Dependencies

.github/workflows/test-release.yml actions

actions/download-artifact v4 composite
pypa/gh-action-pypi-publish release/v1 composite

packages/fairchem-applications-cattsunami/pyproject.toml pypi

ase *
fairchem-core *
fairchem-data-oc *
networkx *
numpy >=1.25.0
scipy *
torch >=2.2

.github/workflows/stale.yml actions

actions/stale v8.0.0 composite

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.github/workflows/release.yml actions

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.github/workflows/test.yml actions

actions/cache v4 composite
actions/checkout v4 composite
actions/setup-python v5 composite
codecov/codecov-action v4 composite

packages/fairchem-applications-AdsorbML/pyproject.toml pypi

packages/fairchem-core/pyproject.toml pypi

ase *
e3nn >=0.5
lmdb *
numba *
numpy >=1.25.0
orjson *
pymatgen >=2023.10.3
pyyaml *
submitit *
tensorboard *
torch >=2.2
tqdm *
urllib3 *
wandb *

packages/fairchem-data-oc/pyproject.toml pypi

packages/fairchem-data-om/pyproject.toml pypi

ase @git+https://gitlab.com/ase/ase.git@dc86a19a280741aa2b42a08d0fa63a8d0348e225
quacc [sella]>=0.7.6
sella ==2.3.3

packages/fairchem-demo-ocpapi/pyproject.toml pypi

dataclasses-json == 0.6.0
inquirer == 3.1.3
requests == 2.31.0
responses == 0.23.2
tenacity == 8.2.3
tqdm == 4.66.1

packages/requirements-optional.txt pypi

torch_cluster ==1.6.3
torch_geometric ==2.3.0
torch_scatter ==2.1.2
torch_sparse ==0.6.18

packages/requirements.txt pypi

ase ==3.22.1
numpy ==1.23.5
torch ==2.2.0

.github/workflows/build_docs.yml actions

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release-drafter/release-drafter v6 composite

.github/workflows/release-drafter-data_oc.yml actions

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.github/workflows/release-drafter-demo_ocpapi.yml actions

release-drafter/release-drafter v6 composite

Score: 11.321450139982815

ecosyste.ms

Data

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Indexes

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Experiments

Open Sustainable Technology

ocp

Keywords from Contributors

Repository metadata

README.md

`fairchem` by the FAIR Chemistry team

Read our latest release post!

Try the demo!

Installation

Quick Start

Instantiate a calculator from a pretrained model

Set the task for your application and calculate

Relax an adsorbate on a catalytic surface,

Relax an inorganic crystal,

Run molecular MD,

Calculate a spin gap,

LICENSE

Citation (CITATION.cff)

Owner metadata

GitHub Events

Total

Last Year

Committers metadata

Committer domains:

Issue and Pull Request metadata

Top Issue Authors

Top Pull Request Authors

Top Issue Labels

Top Pull Request Labels

Dependencies

ocp

Keywords from Contributors

Repository metadata

README.md

fairchem by the FAIR Chemistry team

Read our latest release post!

Try the demo!

Installation

Quick Start

Instantiate a calculator from a pretrained model

Set the task for your application and calculate

Relax an adsorbate on a catalytic surface,

Relax an inorganic crystal,

Run molecular MD,

Calculate a spin gap,

LICENSE

Citation (CITATION.cff)

Owner metadata

GitHub Events

Total

Last Year

Committers metadata

Committer domains:

Issue and Pull Request metadata

Top Issue Authors

Top Pull Request Authors

Top Issue Labels

Top Pull Request Labels

Dependencies

`fairchem` by the FAIR Chemistry team