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-1p1",
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-1p1.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'.
WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
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-2026-02-20-22-37-01-444383-59941
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-01-444383-59941
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-03-464280-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-03-464280-53545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-03-594906-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-03-594906-40240
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-03-730142-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-03-730142-31762
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-03-860119-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-03-860119-60545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-03-990760-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-03-990760-85751
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-04-116847-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-04-116847-47153
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-04-243405-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-04-243405-82490
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-04-366106-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-04-366106-46278
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-04-488562-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-04-488562-60271
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-04-615405-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-04-615405-85553
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-05-040746-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-05-040746-11222
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-05-621729-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-05-621729-42646
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-026714-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-026714-96714
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-164700-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-164700-12403
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-353400-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-353400-67592
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-506971-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-506971-30322
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-627316-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-627316-29639
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-741375-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-741375-51796
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-857819-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-857819-31955
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-06-986075-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-06-986075-43752
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-07-108789-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-07-108789-95806
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-07-224634-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-07-224634-91366
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-07-337836-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-07-337836-86518
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-02-20-22-37-07-450046-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-02-20-22-37-07-450046-17798