ocp

Use AI to model and discover new catalysts for use in renewable energy storage to help in addressing climate change.
https://github.com/open-catalyst-project/ocp

Category: Renewable Energy
Sub Category: Hydro Energy

Last synced: about 21 hours ago
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Repository metadata

FAIR Chemistry's library of machine learning methods for chemistry

• Host: GitHub
• URL: https://github.com/open-catalyst-project/ocp
• Owner: facebookresearch
• License: other
• Created: 2019-09-26T04:47:27.000Z (over 5 years ago)
• Default Branch: main
• Last Pushed: 2025-04-23T00:05:32.000Z (7 days ago)
• Last Synced: 2025-04-23T00:35:09.007Z (7 days ago)
• Language: Python
• Homepage: https://fair-chem.github.io/
• Size: 27.7 MB
• Stars: 1,044
• Watchers: 27
• Forks: 294
• Open Issues: 19
• Releases: 23
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.md

README.md

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

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)

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: 7
• Release event: 1
• Issues event: 12
• Watch event: 8
• Delete event: 6
• Issue comment event: 22
• Push event: 5
• Pull request event: 7
• Fork event: 3

Last Year

• Create event: 7
• Release event: 1
• Issues event: 12
• Watch event: 8
• Delete event: 6
• Issue comment event: 22
• Push event: 5
• Pull request event: 7
• Fork event: 3

Dependencies

Score: -Infinity