Verified:GitHub

intercalation

Insert guest ions into layered material interlayer spaces for battery and catalysis workflows.

181|20|Updated Apr 29, 2026

Search Tags:#workflow-engine #materials-simulation #intercalation #layered-materials #battery-design #interlayer-spaces #ion-insertion

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill intercalation

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: intercalation
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-intercalation
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill intercalation

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Intercalation automates the insertion of guest atoms or ions into the interlayer spaces of layered host materials, enabling rapid exploration of electrode chemistries and catalytic modifications without manual, error-prone placement.

Core Features & Use Cases

Intercalant insertion into interlayer gaps for battery electrode design.
Workflow integration: fetch layered host, generate supercells, apply intercalants, verify placement, and prepare structures for relaxation and voltage calculations.
Use Case: Researchers can model Li, Na, or Mg intercalation in materials like LiCoO2, MoS2, or MXenes to predict stability and voltages.

Quick Start

Fetch a layered host, create a supercell, intercalate the chosen species, then relax and verify the structure.

Frequently Asked Questions about intercalation

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

FAQPage Schema

How do I insert ions into layered materials for battery electrode design?▼

To insert ions into layered materials for battery electrode design, you can use an automated intercalation workflow to fetch a host, generate a supercell, and apply intercalants like Li, Na, or Mg. This prepares the structure for subsequent relaxation and voltage estimation.

What layered host materials are supported for ion intercalation workflows?▼

Supported layered host materials for ion intercalation workflows include common structures such as LiCoO2, MoS2, and MXenes. These hosts allow researchers to model intercalant insertion and predict stability across various electrode chemistries.

Can I estimate battery voltages after intercalating atoms into a host structure?▼

You can estimate battery voltages after intercalating atoms into a host structure by integrating the intercalation workflow with voltage calculation tasks. This process involves fetching the host, applying the intercalant, relaxing the structure, and then running the voltage estimation.

What is the best way to automate interlayer space intercalation for catalysis design?▼

The best way to automate interlayer space intercalation for catalysis design is using a dedicated workflow engine that handles structure preparation, intercalant placement, and verification. This avoids manual, error-prone placement when modifying layered host materials.

Does the intercalation workflow support explicit parameter control for supercell generation?▼

The intercalation workflow supports explicit parameter control for supercell generation, intercalant placement, and structural verification. This allows precise adjustments when preparing layered materials for relaxation and voltage calculation tasks.