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
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-1",
task_name="omat",
),
},
)
/home/runner/work/_tool/Python/3.12.11/x64/lib/python3.12/site-packages/torchtnt/utils/version.py:12: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.
import pkg_resources
WARNING:root:device was not explicitly set, using device='cuda'.
INFO:root:Setting random seed to 41
INFO:root:Setting random seed to 41
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-03-034926-59941
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-03-034926-59941
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-03-915271-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-03-915271-53545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-048235-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-048235-40240
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-182302-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-182302-31762
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-314596-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-314596-60545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-446820-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-446820-85751
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-579409-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-579409-47153
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-711621-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-711621-82490
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-843915-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-843915-46278
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-04-976377-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-04-976377-60271
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-109150-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-109150-85553
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-241801-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-241801-11222
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-374473-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-374473-42646
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-506686-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-506686-96714
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-627110-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-627110-12403
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-749958-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-749958-67592
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-872406-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-872406-30322
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-05-994559-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-05-994559-29639
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-06-116016-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-06-116016-51796
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-06-239481-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-06-239481-31955
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-06-363095-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-06-363095-43752
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-06-484384-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-06-484384-95806
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-06-605953-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-06-605953-91366
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-06-729692-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-06-729692-86518
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/tmp-quacc-2025-06-05-20-44-06-853598-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/inorganic_materials/examples_tutorials/quacc-2025-06-05-20-44-06-853598-17798
result["elasticity_doc"].bulk_modulus
BulkModulus(voigt=154.119, reuss=154.119, vrh=154.119)
Congratulations, you ran your first elastic tensor calculation!