ocp

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

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measur archiving transforms optimize animals generic projection compose observation convolutional-neural-networks

Last synced: 15 days ago
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Repository metadata

FAIR Chemistry's library of machine learning methods for chemistry

Host: GitHub
URL: https://github.com/fair-chem/fairchem
Owner: FAIR-Chem
License: other
Created: 2019-09-26T04:47:27.000Z (over 5 years ago)
Default Branch: main
Last Pushed: 2025-04-08T22:14:10.000Z (19 days ago)
Last Synced: 2025-04-10T00:35:18.505Z (18 days ago)
Language: Python
Homepage: https://fair-chem.github.io/
Size: 27.9 MB
Stars: 1,036
Watchers: 26
Forks: 294
Open Issues: 18
Releases: 23
Metadata Files:
- Readme: README.md
- License: LICENSE.md

README.md

PyPI - Version

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

⚠️ If you cloned the repo before January 17, 2025 and are actively developing, please read this announcement.

Documentation

If you are looking for Open-Catalyst-Project/ocp, it can now be found at fairchem.core. Visit its corresponding documentation here.

The repository is organized into several directories to help you find what you are looking for:

fairchem.core: State of the art machine learning models for materials science and chemistry
fairchem.data: Dataset downloads and input generation codes
fairchem.demo: Python API for the Open Catalyst Demo
fairchem.applications: Follow up applications and works (AdsorbML, CatTSunami, etc.)

Installation

Packages can be installed in your environment by the following:

pip install -e packages/fairchem-{fairchem-package-name}

fairchem.core requires you to first create your environment

Installation Guide

Quick Start

Pretrained models can be used directly with ASE through our OCPCalculator interface:

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

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

calc = OCPCalculator(
    model_name="EquiformerV2-31M-S2EF-OC20-All+MD",
    local_cache="pretrained_models",
    cpu=False,
)
slab.calc = calc

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

If you are interested in training your own models or fine-tuning on your datasets, visit the documentation for more details and examples.

Why a single repository?

Since many of our repositories rely heavily on our other repositories, a single repository makes it really easy to test and ensure consistency across repositories. This should also help simplify the installation process for users who are interested in integrating many of the efforts into one place.

LICENSE

fairchem is available under a MIT License.

Owner metadata

Name: FAIR Chem
Login: FAIR-Chem
Email:
Kind: organization
Description:
Website:
Location:
Twitter:
Company:
Icon url: https://avatars.githubusercontent.com/u/165081806?v=4
Repositories: 1
Last ynced at: 2024-05-08T00:01:15.181Z
Profile URL: https://github.com/FAIR-Chem

GitHub Events

Total

Create event: 268
Release event: 11
Issues event: 175
Watch event: 272
Delete event: 209
Member event: 1
Issue comment event: 494
Push event: 782
Pull request review comment event: 123
Pull request event: 274
Pull request review event: 283
Fork event: 57

Last Year

Create event: 268
Release event: 11
Issues event: 175
Watch event: 272
Delete event: 209
Member event: 1
Issue comment event: 494
Push event: 782
Pull request review comment event: 123
Pull request event: 274
Pull request review event: 283
Fork event: 57

Committers metadata

Last synced: 21 days ago

Total Commits: 911
Total Committers: 49
Avg Commits per committer: 18.592
Development Distribution Score (DDS): 0.745

Commits in past year: 250
Committers in past year: 23
Avg Commits per committer in past year: 10.87
Development Distribution Score (DDS) in past year: 0.768

Name	Email	Commits
Abhishek Das	d**k@g**m	232
Muhammed Shuaibi	4****i	218
anuroopsriram	a**s@f**m	82
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Luis Barroso-Luque	l****e	51
rayg1234	7****4	49
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Brandon Wood	b**d@b**u	19
Tian Xie	t**e@g**m	13
Brook Wander	7****r	12
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junwoony	j**n@g**m	11
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Nima Shoghi	n**i@f**m	10
Ethan Sunshine	9****e	8
Kevin Tran	k**1@g**m	7
Johannes Klicpera	j**a@m**g	6
Daniel Levine	l**s@m**m	5
Nima Shoghi	n**i@g**m	4
Xiang	3****x	4
Ilias Chair	8****r	3
Janice Lan	j**n@f**m	3
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
willis	w**c@g**m	1
and 19 more...

Committer domains:

Issue and Pull Request metadata

Last synced: 16 days ago

Total issues: 198
Total pull requests: 521
Average time to close issues: about 1 month
Average time to close pull requests: 10 days
Total issue authors: 94
Total pull request authors: 34
Average comments per issue: 2.9
Average comments per pull request: 1.24
Merged pull request: 374
Bot issues: 0
Bot pull requests: 39

Past year issues: 187
Past year pull requests: 416
Past year average time to close issues: 26 days
Past year average time to close pull requests: 10 days
Past year issue authors: 89
Past year pull request authors: 27
Past year average comments per issue: 2.73
Past year average comments per pull request: 1.2
Past year merged pull request: 288
Past year bot issues: 0
Past year bot pull requests: 39

More stats: https://issues.ecosyste.ms/repositories/lookup?url=https://github.com/fair-chem/fairchem

Top Issue Authors

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Package metadata

Total packages: 3
Total downloads:
- pypi: 5,383 last-month
Total dependent packages: 0 (may contain duplicates)
Total dependent repositories: 0 (may contain duplicates)
Total versions: 24
Total maintainers: 1

pypi.org: fairchem-data-oc

Code for generating adsorbate-catalyst input configurations

Homepage:
Documentation: https://fairchem-data-oc.readthedocs.io/
Licenses: MIT License
Latest release: 0.2.0 (published 5 months ago)
Last Synced: 2025-04-10T00:48:49.415Z (18 days ago)
Versions: 5
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 398 Last month
Rankings:
- Dependent packages count: 9.376%
- Average: 35.613%
- Dependent repos count: 61.849%
Maintainers (1)
- lbluque

pypi.org: fairchem-demo-ocpapi

Python client library for the Open Catalyst API

Homepage:
Documentation: https://fairchem-demo-ocpapi.readthedocs.io/
Licenses: MIT License
Latest release: 0.2.0 (published 6 months ago)
Last Synced: 2025-04-10T00:48:50.447Z (18 days ago)
Versions: 5
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 259 Last month
Rankings:
- Dependent packages count: 9.376%
- Average: 35.613%
- Dependent repos count: 61.849%
Maintainers (1)
- lbluque

pypi.org: fairchem-core

Machine learning models for chemistry and materials science by the FAIR Chemistry team

Homepage:
Documentation: https://fairchem-core.readthedocs.io/
Licenses: MIT License
Latest release: 1.9.0 (published about 1 month ago)
Last Synced: 2025-04-10T00:48:52.536Z (18 days ago)
Versions: 14
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 4,726 Last month
Rankings:
- Dependent packages count: 9.415%
- Average: 35.762%
- Dependent repos count: 62.109%
Maintainers (1)
- lbluque

Dependencies

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