القائمة
Mechanical Properties (5 sub-skills: angular-mechanics, elastic-constants, energy-strain-method, equation-of-state, stress-strain-method)
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| name | mechanical-properties |
| description | Mechanical Properties (5 sub-skills: angular-mechanics, elastic-constants, energy-strain-method, equation-of-state, stress-strain-method) |
This skill group covers calculations of mechanical properties of crystalline materials. Two main approaches are available:
Both approaches follow the same physical workflow (inspired by atomate2's elastic and EOS flows): relax the structure, apply systematic deformations, compute response properties, and fit constitutive models.
| Sub-Skill | Directory | Description |
|---|---|---|
| Elastic Constants | elastic-constants/ | Full elastic tensor via stress-strain method, Voigt-Reuss-Hill moduli, stability criteria |
| Equation of State | equation-of-state/ | E-V curves, Birch-Murnaghan / Vinet / Murnaghan EOS fits, bulk modulus and its pressure derivative |
Need publication-quality elastic constants?
YES --> Use Quantum ESPRESSO DFT (stress-strain with pw.x)
NO --> Is the material well-represented by MACE training data?
YES --> Use ASE + MACE (fast, ~seconds)
NO --> Use Quantum ESPRESSO DFT