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mat-elasticity

Calculate elastic tensors and mechanical moduli from MLIP-predicted stresses.

144|21|Updated Jan 8, 2026
Search Tags:#materials modeling#MLIP#elastic tensor#stress fitting#mechanical properties#MatCalc
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-elasticity
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-elasticity
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-elasticity
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-elasticity

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires ase, matcalc, pymatgen, and includes scripts (resource) components.

What problem does it solve?

Materials scientists need reliable elastic tensors and derived mechanical properties, but computing them by hand from multiple deformed stress calculations is time-consuming and error-prone.

Core Features & Use Cases

  • Full elastic tensor from MLIP stresses: Applies systematic normal and shear strains, computes stresses, and fits the elastic constants using MatCalc’s ElasticityCalc.
  • Derived mechanical properties: Reports bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio (VRH-based) alongside the 6×6 Voigt elastic tensor.
  • Linear-regime-ready workflow: Supports structure relaxation and configurable strain magnitudes to keep deformations in the elastic regime.
  • Use case: Estimate mechanical properties for a crystalline alloy (e.g., FCC Cu) using a stress-trained foundation model such as MACE-OMAT or MatPES.

Quick Start

Run the elasticity calculation for your relaxed structure using a stress-trained MLIP model and output the tensor and moduli to a results directory.

Frequently Asked Questions about mat-elasticity

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate the elastic tensor from MLIP-predicted stresses?▼

You can calculate the full elastic tensor by applying systematic normal and shear strains to a crystal structure, computing stresses via an MLIP wrapper, and fitting the constants using MatCalc’s ElasticityCalc.

What mechanical properties can I derive from an elastic tensor?▼

Deriving mechanical properties from the 6×6 Voigt elastic tensor yields VRH-based bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio for your crystalline material.

Can I use ASE structures to compute mechanical moduli with MatCalc?▼

Yes, you can compute mechanical moduli using any crystal structure readable by ASE, provided you have a compatible MatCalc environment and a stress-trained MLIP wrapper for least-squares fitting.

How do I keep strain deformations in the linear elastic regime?▼

You can keep deformations in the linear elastic regime by configuring strain magnitudes and optionally performing structure relaxation before generating the stressed states for fitting.

Does stress fitting work with foundation models for crystalline alloys?▼

Yes, stress fitting works with stress-trained foundation models like MACE-OMAT or MatPES to estimate mechanical properties and elastic constants for crystalline alloys such as FCC Cu.

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