fairchem-core

fairchem by FAIR Chemistry

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

:warning: FAIRChem version 2 is not compatible with our previous pretrained models. If you want to use an older model you will need to install version 1, as detailed here.

Try the demo!

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

Installation

Install fairchem-core using pip,

pip install git+https://github.com/facebookresearch/fairchem.git@fairchem_core-2.0.0#subdirectory=packages/fairchem-core

PyPI package coming soon!

Quick Start

The easiest way to use pretrained models is via the FAIRChemCalculator ASE. 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 using to Hugging Face using an access token.

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 adsorbate on a catalytic surface,

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

calc = FAIRChemCalculator(hf_hub_filename="uma_sm.pt", device="cuda", 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)

Or relax an inorganic crystal,

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

calc = FAIRChemCalculator(hf_hub_filename="uma_sm.pt", device="cuda", 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 FAIRChemCalculator

calc = FAIRChemCalculator(hf_hub_filename="uma_sm.pt", device="cuda", 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)

Why a single repository?

A single repository simplifies testing and ensures consistency across our interconnected core, data and application packages. The repo 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.)

Looking for fairchem v1?

You can still use models from fairchem version 1, by installing version 1,

pip install fairchem-core==1.10

And using the OCPCalculator

from fairchem.core import OCPCalculator

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

LICENSE

fairchem is available under a MIT License. MIT License

Copyright (c) Meta Platforms, Inc. and 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.