Elastic Tensors#
Let’s do something more interesting that normally takes quite a bit of work in DFT: calculating an elastic constant! Elastic properties are important to understand how strong or easy to deform a material is, or how a material might change if compressed or expanded in specific directions (i.e. the Poisson ratio!).
We don’t have to change much code from above, we just use a built-in recipe to calculate the elastic tensor from quacc. This recipe
(optionally) Relaxes the unit cell using the MLIP
Generates a number of deformed unit cells by applying strains
For each deformation, a relaxation using the MLIP and (optionally) a single point calculation is run
Finally, all of the above calculations are used to calculate the elastic properties of the material
For more documentation, see the quacc docs for quacc.recipes.mlp.elastic_tensor_flow
Need to install fairchem-core or get UMA access or getting permissions/401 errors?
Install the necessary packages using pip, uv etc
Get access to any necessary huggingface gated models
Get and login to your Huggingface account
Request access to https://huggingface.co/facebook/UMA
Create a Huggingface token at https://huggingface.co/settings/tokens/ with the permission “Permissions: Read access to contents of all public gated repos you can access”
Add the token as an environment variable using
huggingface-cli loginor by setting the HF_TOKEN environment variable.
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",
),
},
)
WARNING:root:device was not explicitly set, using device='cuda'.
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/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-28-454814-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-28-454814-40240
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-29-269641-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-29-269641-31762
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-29-392119-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-29-392119-60545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-29-513601-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-29-513601-85751
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-29-635035-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-29-635035-47153
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-29-756202-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-29-756202-82490
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-29-877679-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-29-877679-46278
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-29-999033-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-29-999033-60271
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-120354-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-120354-85553
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-241355-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-241355-11222
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-362038-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-362038-42646
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-482965-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-482965-96714
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-604189-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-604189-12403
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-725401-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-725401-67592
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-835508-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-835508-30322
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-30-948017-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-30-948017-29639
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-060551-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-060551-51796
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-171095-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-171095-31955
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-281580-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-281580-43752
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-394060-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-394060-95806
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-506664-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-506664-91366
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-617141-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-617141-86518
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-727924-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-727924-17798
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-840432-25704
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-840432-25704
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-09-26-22-50-31-953511-87038
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-09-26-22-50-31-953511-87038
result["elasticity_doc"].bulk_modulus
BulkModulus(voigt=154.386, reuss=154.386, vrh=154.386)
Congratulations, you ran your first elastic tensor calculation!