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docs/source/user_guide/benchmarks/bulk_crystal.rst

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Performance in evaluating lattice constants for 23 solids, including pure elements,
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binary compounds, and semiconductors.
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Metrics
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Bulk and shear moduli calculated for 12122 bulk crystals from the materials project.
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MatCalc's ElasticityCalc is used to deform the structures with normal (diagonal) strain
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magnitudes of ±0.01 and ±0.005 for ϵ11, ϵ22, ϵ33, and off-diagonal strain magnitudes of
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±0.06 and ±0.03 for ϵ23, ϵ13, ϵ12. The Voigt-Reuss-Hill (VRH) average is used to obtain
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the bulk and shear moduli from the stress tensor. Both the initial and deformed structures
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are relaxed.
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the bulk and shear moduli from the stress tensor. Both the initial and deformed
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structures are relaxed.
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Dataset excludes:
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* K <= 0, K > 500 and G <= 0, G > 500 structures.
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* H2, N2, O2, F2, Cl2, He, Xe, Ne, Kr, Ar
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* materials with density < 0.5 (less dense than Li, the least density solid element)
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Metrics
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Mean absolute error (MAE) between predicted and reference shear modulus values, excluding
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values G < -50 GPa and G > 600 GPa.
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Computational cost
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