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9 changes: 7 additions & 2 deletions docs/source/user_guide/benchmarks/bulk_crystal.rst
Original file line number Diff line number Diff line change
Expand Up @@ -59,7 +59,6 @@ Reference data:
Physics, 163(18).
* PBE-D3(BJ)


Elasticity
==========

Expand Down Expand Up @@ -95,13 +94,19 @@ Mean absolute error (MAE) between predicted and reference shear modulus (G) valu

Calculated alongside (1), with the same exclusion criteria used in analysis.

(3) Elastic tensor MAE

Element-wise mean absolute error of the 6x6 Voigt-form elasticity tensor.

Symmetry-independent elastic constants are extracted based on crystal system:
triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal, or cubic.
Symmetry checks are applied to components on the diagonal with a relative tolerance of 10%. If checks fail, a triclinic symmetry is assumed. Tensor components which are zero in both the reference and comparison tensors are excluded.

Computational cost
------------------

High: tests are likely to take hours-days to run on GPU.


Data availability
-----------------

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