Name: Mechanical Properties
Author: bjzgcai

Overview

This skill group covers calculations of mechanical properties of crystalline materials. Two main approaches are available:

MACE (via ASE) -- Fast ML-potential-based calculations. Good for screening, rapid estimation of elastic constants and equations of state. Seconds to minutes per structure.
Quantum ESPRESSO (QE) -- Full DFT. Required for publication-quality results and when MACE accuracy is insufficient for the system of interest.

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-Skills

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/`

Overview

This skill group covers calculations of mechanical properties of crystalline materials. Two main approaches are available:

MACE (via ASE) -- Fast ML-potential-based calculations. Good for screening, rapid estimation of elastic constants and equations of state. Seconds to minutes per structure.
Quantum ESPRESSO (QE) -- Full DFT. Required for publication-quality results and when MACE accuracy is insufficient for the system of interest.

Sub-Skills

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/`

Mechanical Properties

Overview

Sub-Skills

Mechanical Properties

Overview

Sub-Skills

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