heterostructure

Design lattice-matched heterostructures using the Zur-McGill ZSL algorithm.

181|20|Updated Apr 29, 2026
One-click install
npx skills add https://github.com/Hello-QM/catgo-LRG --skill heterostructure
Or copy as Structured Prompt for Agent
Please help me install this Agent Skill.
Skill: heterostructure
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill heterostructure

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Designing functional heterostructures requires identifying lattice-compatible combinations and constructing an interface that minimizes strain. This skill helps users automatically explore substrate-film pairs and generate lattice-matched stacks.

Core Features & Use Cases

  • Lattice match discovery: uses the Zur-McGill ZSL algorithm to find superlattice matches between substrate and film.
  • Interface construction: builds the optimized heterostructure with specified terminations and thicknesses.
  • End-to-end workflow: supports a complete workflow from material fetch to relaxation verification and output of build parameters.

Quick Start

Ask CatGo to design a lattice-matched heterostructure for a given substrate-film pair, review the matches, and generate the interface.

Frequently Asked Questions about heterostructure

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

FAQPage Schema
How do I design a lattice-matched heterostructure for a specific substrate-film pair?

To design a lattice-matched heterostructure, you can pair a substrate and film material to automatically discover superlattice matches using the Zur-McGill ZSL algorithm. The workflow then evaluates area and lattice-mismatch metrics to output optimized build parameters for constructing the interface.

What is the Zur-McGill ZSL algorithm used for in materials design?

The Zur-McGill ZSL algorithm is used for lattice match discovery in materials design, identifying optimal superlattice matches between two materials. It calculates lattice mismatch metrics to help construct strain-minimized substrate-film interfaces and van der Waals stacks.

Can I build van der Waals stacks and bilayers using lattice-matching techniques?

Yes, you can build van der Waals stacks and lattice-matched bilayers by applying lattice-matching techniques. The process locates optimal superlattice matches across various materials, supporting applications in catalysis, electronics, and energy materials.

What's the best way to find a substrate with minimal lattice mismatch for a thin film?

The best way to find a substrate with minimal lattice mismatch is to compute superlattice matches using the Zur-McGill ZSL algorithm. This evaluates area and lattice-mismatch metrics between the substrate and film, generating build parameters for a strain-optimized interface.

How do I construct an interface after finding a lattice-matched superlattice?

After finding a lattice-matched superlattice, you construct the interface by specifying surface terminations and thicknesses for the paired materials. The workflow outputs precise build parameters to assemble the optimized heterostructure.

Does this lattice-matching workflow support materials for catalysis and electronics applications?

Yes, the lattice-matching workflow supports materials for catalysis, electronics, and energy applications. It applies the Zur-McGill ZSL algorithm to find compatible substrate-film pairs and van der Waals stacks across these specific material domains.