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
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): ['oc25_stress', 'oc22_stress', 'odac_stress', 'oc20_stress', 'omol_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-2026-05-12-21-59-35-009378-59941
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-35-009378-59941 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-35-009378-59941
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-35-009378-59941
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-352190-53545
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-352190-53545 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-352190-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-352190-53545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-514340-40240
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-514340-40240 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-514340-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-514340-40240
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-694864-31762
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-694864-31762 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-694864-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-694864-31762
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-821920-60545
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-37-821920-60545 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-821920-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-37-821920-60545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-000670-85751
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-000670-85751 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-000670-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-000670-85751
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-210779-47153
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-210779-47153 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-210779-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-210779-47153
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-408331-82490
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-408331-82490 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-408331-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-408331-82490
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-606828-46278
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-606828-46278 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-606828-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-606828-46278
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-856757-60271
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-38-856757-60271 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-856757-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-38-856757-60271
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-150119-85553
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-150119-85553 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-150119-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-150119-85553
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-270752-11222
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-270752-11222 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-270752-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-270752-11222
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-390237-42646
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-390237-42646 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-390237-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-390237-42646
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-508691-96714
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-508691-96714 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-508691-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-508691-96714
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-618214-12403
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-618214-12403 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-618214-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-618214-12403
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-749823-67592
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-749823-67592 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-749823-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-749823-67592
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-887537-30322
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-39-887537-30322 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-887537-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-39-887537-30322
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-014810-29639
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-014810-29639 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-014810-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-014810-29639
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-196992-51796
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-196992-51796 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-196992-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-196992-51796
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-309181-31955
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-309181-31955 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-309181-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-309181-31955
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-428829-43752
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-428829-43752 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-428829-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-428829-43752
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-557035-95806
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-557035-95806 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-557035-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-557035-95806
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-684922-91366
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-684922-91366 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-684922-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-684922-91366
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-806691-86518
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-806691-86518 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-806691-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-806691-86518
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-937767-17798
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-05-12-21-59-40-937767-17798 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-937767-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-05-12-21-59-40-937767-17798