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-1p2p1",
task_name="omat",
),
},
)INFO:matplotlib.font_manager:generated new fontManager
Warp 1.18.0 initialized:
CUDA Toolkit 13.4, Driver 13.1
Devices:
"cpu" : "x86_64"
"cuda:0" : "Tesla T4" (16 GiB, sm_75, mempool enabled)
Kernel cache:
/home/runner/.cache/warp/1.18.0
INFO:httpx:HTTP Request: HEAD https://huggingface.co/facebook/UMA/resolve/main/checkpoints/uma-s-1p2p1.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:UMA Nitro cannot serve this request: nitro mode supports only CUDA compute capability 8.x-12.x, not 7.5.
WARNING:root:Now running with nitro=False, execution_mode='umas_fast_gpu' (TF32).
INFO:root:Adding 5 untrained task(s): ['oc22_stress', 'odac_stress', 'omol_stress', 'oc25_stress', 'oc20_stress']
WARNING:root:Running in a reduced-precision mode: some values, such as higher-order derivatives and phonon calculations, will be less accurate. For standard FP32 precision, use inference_settings='high-precision'.
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-2026-10-27-21-57-45-164667-59941
WARNING:root:Model is being compiled. This might take a while the first time.
WARNING:root:Running (unknown commit) with inference settings: multigpu
W1027 21:57:46.786000 8432 site-packages/torch/_logging/_internal.py:1345] [0/0] Profiler record function <class 'torch.autograd.profiler.record_function'> will be ignored
W1027 21:57:50.161000 8432 site-packages/torch/_inductor/utils.py:1953] [3/0_1] Not enough SMs to use max_autotune_gemm mode
/home/runner/work/_tool/Python/3.12.16/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-2026-10-27-21-57-45-164667-59941
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-20-565012-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-20-565012-53545
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-22-008237-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-22-008237-40240
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-22-258109-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-22-258109-31762
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-22-476622-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-22-476622-60545
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-22-699227-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-22-699227-85751
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-22-899812-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-22-899812-47153
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-23-100821-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-23-100821-82490
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-23-341400-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-23-341400-46278
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-23-670563-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-23-670563-60271
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-24-119723-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-24-119723-85553
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-24-328583-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-24-328583-11222
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-24-528741-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-24-528741-42646
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-24-739243-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-24-739243-96714
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-24-930193-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-24-930193-12403
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-25-114447-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-25-114447-67592
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-25-298055-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-25-298055-30322
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-25-509345-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-25-509345-29639
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-25-732031-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-25-732031-51796
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-25-933187-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-25-933187-31955
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-26-138211-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-26-138211-43752
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-26-313461-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-26-313461-95806
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-26-486922-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-26-486922-91366
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-26-662057-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-26-662057-86518
INFO:quacc.runners.prep:Run directory = /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2026-10-27-21-59-26-836406-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2026-10-27-21-59-26-836406-17798