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UMA: A Family of Universal Models for Atoms
Welcome to UMA! This repo contains the model checkpoints for the UMA release: code paper
Overview
UMA is a large mixture-of-linear-experts graph network model trained on billions of atoms across five open-science simulation datasets released by the FAIR Chemistry team over the past 5 years. To explore the model's capabilities check out our educational demo.
Model checkpoints
Checkpoints are provided for v1 models, trained on the entirety of OC20, ODAC23, OMat24, OMC25, and OMol25 datasets.
Name | Checkpoint |
uma_sm | uma_sm.pt |
uma_md | coming soon... |
uma_lg | coming soon... |
Quick Start
The easiest way to use UMA 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.
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 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)
Additional utilities including tutorials and documentation can be found in the fairchem repo.
Support
If you run into any issues feel free to post your questions or comments on any of the following platforms:
License
Models are made accessible for commerical and non-commerical use under a permissive license found here.
Citation
If you use this work, please cite:
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