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', 'omol_stress', 'oc20_stress', 'odac_stress', 'oc25_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-2026-04-22-06-29-49-201102-59941
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-49-201102-59941 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-49-201102-59941
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-49-201102-59941
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-51-844410-53545
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-51-844410-53545 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-51-844410-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-51-844410-53545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-51-995755-40240
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-51-995755-40240 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-51-995755-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-51-995755-40240
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-130153-31762
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-130153-31762 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-130153-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-130153-31762
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-286234-60545
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-286234-60545 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-286234-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-286234-60545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-426819-85751
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-426819-85751 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-426819-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-426819-85751
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-625915-47153
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-625915-47153 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-625915-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-625915-47153
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-898980-82490
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-52-898980-82490 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-898980-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-52-898980-82490
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-476642-46278
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-476642-46278 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-476642-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-476642-46278
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-592889-60271
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-592889-60271 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-592889-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-592889-60271
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-715410-85553
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-715410-85553 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-715410-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-715410-85553
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-851957-11222
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-53-851957-11222 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-851957-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-53-851957-11222
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-020205-42646
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-020205-42646 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-020205-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-020205-42646
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-193963-96714
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-193963-96714 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-193963-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-193963-96714
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-333680-12403
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-333680-12403 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-333680-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-333680-12403
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-513982-67592
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-513982-67592 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-513982-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-513982-67592
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-643396-30322
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-643396-30322 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-643396-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-643396-30322
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-946675-29639
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-54-946675-29639 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-946675-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-54-946675-29639
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-55-181060-51796
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-55-181060-51796 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-55-181060-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-55-181060-51796
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-55-350400-31955
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-55-350400-31955 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-55-350400-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-55-350400-31955
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-55-720349-43752
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-55-720349-43752 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-55-720349-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-55-720349-43752
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-052035-95806
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-052035-95806 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-052035-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-052035-95806
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-209356-91366
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-209356-91366 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-209356-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-209356-91366
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-337752-86518
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-337752-86518 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-337752-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-337752-86518
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-465371-17798
INFO:quacc.runners.prep:Moving /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-04-22-06-29-56-465371-17798 contents to /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-465371-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-04-22-06-29-56-465371-17798