AI Chat Tutorial

Learn how to use CatGo's built-in AI assistant for materials science tasks.

Overview

The AI chat system integrates with CatGo's tools to help you with structure manipulation, analysis, and workflow creation through natural language.

Step 1: Open the Chat Pane

Click the chat icon in the sidebar or press the keyboard shortcut to open the AI chat panel.

Step 2: Ask Questions

Structure Queries

Ask about the currently loaded structure:

• "What is the space group of this structure?"
• "List all unique bond lengths"
• "What are the coordination numbers?"

Analysis Requests

Request computations:

• "Compute the RDF for O-H pairs"
• "Generate a slab with Miller indices (1,1,1)"
• "Optimize this structure with MACE"

Workflow Creation

Ask the AI to build workflows:

• "Create a workflow to compute adsorption energies"
• "Set up a convergence test for k-points"

Step 3: Tool Execution

The AI can execute tools that interact with CatGo:

Structure Tools

Modify structures, add atoms, create supercells, and more.

Workflow Tools

Create and configure workflow nodes programmatically.

Step 4: Context

The chat system has access to:

• Current structure data
• Active analysis results
• Loaded files and metadata

Related

• Chat System Module — Architecture reference
• Workflow Tools — Available workflow tools