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.mlip.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(
library="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: GET https://huggingface.co/facebook/UMA/resolve/main/references/iso_atom_elem_refs.yaml "HTTP/1.1 200 OK"
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INFO:httpx:HTTP Request: HEAD https://huggingface.co/facebook/UMA/resolve/main/references/form_elem_refs.yaml "HTTP/1.1 200 OK"
INFO:httpx:HTTP Request: GET https://huggingface.co/facebook/UMA/resolve/main/references/form_elem_refs.yaml "HTTP/1.1 200 OK"
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WARNING:root:device was not explicitly set, using device='cuda'.
INFO:root:Adding 5 untrained task(s): ['oc22_stress', 'oc25_stress', 'oc20_stress', 'omol_stress', 'odac_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:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-25-08-795140-59941
WARNING:root:Model is being compiled this might take a while for the first time
W0916 12:25:10.416000 7938 site-packages/torch/_logging/_internal.py:1345] [0/0] Profiler record function <class 'torch.autograd.profiler.record_function'> will be ignored
W0916 12:25:13.433000 7938 site-packages/torch/_inductor/utils.py:1953] [3/0_1] Not enough SMs to use max_autotune_gemm mode
/home/runner/work/_tool/Python/3.12.14/x64/lib/python3.12/site-packages/torch/_inductor/lowering.py:2352: FutureWarning: `torch._prims_common.check` is deprecated and will be removed in the future. Please use `torch._check*` functions instead.
check(
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-25-08-795140-59941
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-45-699596-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-45-699596-53545
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-45-885999-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-45-885999-40240
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-46-073163-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-46-073163-31762
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-46-258308-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-46-258308-60545
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-46-442749-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-46-442749-85751
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-46-626481-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-46-626481-47153
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-46-813070-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-46-813070-82490
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-46-998746-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-46-998746-46278
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-47-188353-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-47-188353-60271
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-47-374567-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-47-374567-85553
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-47-559150-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-47-559150-11222
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-47-740444-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-47-740444-42646
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-47-924559-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-47-924559-96714
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-48-098158-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-48-098158-12403
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-48-273479-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-48-273479-67592
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-48-453247-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-48-453247-30322
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-48-627524-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-48-627524-29639
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-48-798902-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-48-798902-51796
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-48-979275-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-48-979275-31955
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-49-164275-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-49-164275-43752
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-49-338164-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-49-338164-95806
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-49-530447-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-49-530447-91366
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-49-710100-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-49-710100-86518
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-09-16-12-26-49-887255-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-09-16-12-26-49-887255-17798