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
Keywords from Contributors
measur archiving autograd transforms compose generic projection observation conversion animals
Last synced: 5 days ago
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Acceptance Criteria
- Revelant topics? false
- External users? true
- Open source license? true
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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 (over 5 years ago)
- Default Branch: main
- Last Pushed: 2025-04-15T21:51:41.000Z (12 days ago)
- Last Synced: 2025-04-15T22:29:49.386Z (12 days ago)
- Language: Python
- Homepage: https://fair-chem.github.io/
- Size: 27.7 MB
- Stars: 1,042
- Watchers: 27
- Forks: 294
- Open Issues: 18
- Releases: 23
-
Metadata Files:
- Readme: README.md
- License: LICENSE.md
README.md
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.
Contents
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 chemistryfairchem.data: Dataset downloads and input generation codesfairchem.demo: Python API for the Open Catalyst Demofairchem.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
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: 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
- Issues event: 7
- Watch event: 2
- Delete event: 4
- Issue comment event: 9
- Push event: 4
- Pull request event: 5
- Create event: 4
Last Year
- Issues event: 7
- Watch event: 2
- Delete event: 4
- Issue comment event: 9
- Push event: 4
- Pull request event: 5
- Create event: 4
Committers metadata
Last synced: 6 days ago
Total Commits: 915
Total Committers: 50
Avg Commits per committer: 18.3
Development Distribution Score (DDS): 0.746
Commits in past year: 248
Committers in past year: 24
Avg Commits per committer in past year: 10.333
Development Distribution Score (DDS) in past year: 0.774
| Name | Commits | |
|---|---|---|
| Abhishek Das | d****k@g****m | 232 |
| Muhammed Shuaibi | 4****i | 218 |
| anuroopsriram | a****s@f****m | 82 |
| Misko | m****o@m****m | 62 |
| Luis Barroso-Luque | l****e | 52 |
| rayg1234 | 7****4 | 49 |
| Siddharth Goyal | s****l@f****m | 28 |
| zulissimeta | 1****a | 22 |
| Brandon Wood | b****d@b****u | 19 |
| Tian Xie | t****e@g****m | 13 |
| Brook Wander | 7****r | 12 |
| Adeesh Kolluru | 4****u | 12 |
| junwoony | j****n@g****m | 11 |
| Richard Barnes | r****s@u****u | 10 |
| dependabot[bot] | 4****] | 10 |
| 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 |
| Xiang | 3****x | 5 |
| Daniel Levine | l****s@m****m | 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 |
| Kaylee Tian | 3****t | 2 |
| and 20 more... | ||
Committer domains:
- fb.com: 4
- meta.com: 3
- mailbox.org: 2
- berkeley.edu: 2
- gatech.edu: 1
- umich.edu: 1
- hitachi.com: 1
- mail.mcgill.ca: 1
- devfair0331.h2.fair: 1
- qq.com: 1
- umn.edu: 1
Issue and Pull Request metadata
Last synced: 6 days ago
Total issues: 48
Total pull requests: 78
Average time to close issues: about 1 month
Average time to close pull requests: 5 days
Total issue authors: 39
Total pull request authors: 13
Average comments per issue: 3.06
Average comments per pull request: 1.24
Merged pull request: 60
Bot issues: 0
Bot pull requests: 8
Past year issues: 47
Past year pull requests: 78
Past year average time to close issues: 25 days
Past year average time to close pull requests: 5 days
Past year issue authors: 38
Past year pull request authors: 13
Past year average comments per issue: 2.96
Past year average comments per pull request: 1.24
Past year merged pull request: 60
Past year bot issues: 0
Past year bot pull requests: 8
Top Issue Authors
- MSJavaScript (2)
- yang-lin430 (2)
- nevinngyt (2)
- SaltyLemonWHU (2)
- lbluque (2)
- liudean998 (2)
- Seunghyo-Noh (2)
- kaijiz (2)
- brunosamp-usp (2)
- jungsdao (1)
- janosh (1)
- ufsf (1)
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Top Pull Request Authors
- lbluque (16)
- rayg1234 (12)
- zulissimeta (11)
- misko (10)
- mshuaibii (9)
- dependabot[bot] (8)
- kyonofx (3)
- vbttchr (2)
- facebook-github-bot (2)
- EricZQu (2)
- Andrew-S-Rosen (1)
- kjmichel (1)
- levineds (1)
Top Issue Labels
- stale (11)
- bug (7)
- enhancement (4)
- question (3)
- dont-close (2)
- documentation (1)
- good first issue (1)
- patch (1)
Top Pull Request Labels
- patch (47)
- enhancement (34)
- minor (22)
- cla signed (17)
- bug (17)
- dependencies (15)
- documentation (12)
- python (8)
- major (3)
- test (2)
- do not merge (1)
- deprecation (1)
- stale (1)
- help wanted (1)
- github_actions (1)
Dependencies
- actions/download-artifact v4 composite
- pypa/gh-action-pypi-publish release/v1 composite
- ase *
- fairchem-core *
- fairchem-data-oc *
- networkx *
- numpy >=1.25.0
- scipy *
- torch >=2.2
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- codecov/codecov-action v4 composite
- ase *
- e3nn >=0.5
- lmdb *
- numba *
- numpy >=1.25.0
- orjson *
- pymatgen >=2023.10.3
- pyyaml *
- submitit *
- tensorboard *
- torch >=2.2
- tqdm *
- urllib3 *
- wandb *
- ase @git+https://gitlab.com/ase/ase.git@dc86a19a280741aa2b42a08d0fa63a8d0348e225
- quacc [sella]>=0.7.6
- sella ==2.3.3
- 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
- torch_cluster ==1.6.3
- torch_geometric ==2.3.0
- torch_scatter ==2.1.2
- torch_sparse ==0.6.18
- ase ==3.22.1
- numpy ==1.23.5
- torch ==2.2.0
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Score: 10.87804719253426