This repo is integrated with workflow tools like QuAcc to make complex molecular simulation workflows easy. You can use any MLP recipe (relaxations, single-points, elastic calculations, etc.) and simply specify the fairchem model type.
Below is an example that uses the default elastic_tensor_flow flow:
from __future__ import annotations
from ase.build import bulk
from quacc.recipes.mlp.elastic import elastic_tensor_flow
# Make an Atoms object of a bulk Cu structure
atoms = bulk("Cu")
# Run an elastic property calculation with our favorite MLP potential
result = elastic_tensor_flow(
atoms,
job_params={
"all": dict(
method="fairchem",
name_or_path="uma-s-1p2",
task_name="omat",
),
},
)INFO:matplotlib.font_manager:generated new fontManager
Warp DeprecationWarning: The symbol `warp.vec` will soon be removed from the public API. Use `warp.types.vector` instead.
INFO:httpx:HTTP Request: HEAD https://huggingface.co/facebook/UMA/resolve/main/checkpoints/uma-s-1p2.pt "HTTP/1.1 302 Found"
INFO:httpx:HTTP Request: HEAD https://huggingface.co/facebook/UMA/resolve/main/references/iso_atom_elem_refs.yaml "HTTP/1.1 200 OK"
INFO:httpx:HTTP Request: HEAD https://huggingface.co/facebook/UMA/resolve/main/references/form_elem_refs.yaml "HTTP/1.1 200 OK"
WARNING:root:device was not explicitly set, using device='cuda'.
INFO:root:Adding 5 untrained task(s): ['oc22_stress', 'odac_stress', 'oc25_stress', 'omol_stress', 'oc20_stress']
WARNING:root:The 'seed' argument is deprecated and will be removed in future versions. Please set the seed in the MLIPPredictUnit configuration instead.
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-05-368146-59941
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-05-368146-59941
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-07-892966-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-07-892966-53545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-08-129102-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-08-129102-40240
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-08-514036-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-08-514036-31762
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-08-843096-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-08-843096-60545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-08-973049-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-08-973049-85751
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-09-107149-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-09-107149-47153
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-09-235731-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-09-235731-82490
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-09-366173-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-09-366173-46278
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-09-505818-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-09-505818-60271
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-09-650847-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-09-650847-85553
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-09-795827-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-09-795827-11222
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-09-937504-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-09-937504-42646
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-10-092213-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-10-092213-96714
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-10-213450-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-10-213450-12403
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-10-332299-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-10-332299-67592
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-10-534811-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-10-534811-30322
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-10-654048-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-10-654048-29639
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-10-796655-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-10-796655-51796
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-10-916821-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-10-916821-31955
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-11-065150-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-11-065150-43752
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-11-215186-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-11-215186-95806
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-11-419173-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-11-419173-91366
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-11-538741-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-11-538741-86518
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-03-17-00-21-11-730021-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-03-17-00-21-11-730021-17798