catgo

Automate crystal structure manipulation and DFT/MD input generation.

181|20|Updated Apr 29, 2026

Search Tags:#DFT #AI-agent #materials #MD #crystal-structure #catgo #nanostructures

Ready to run

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

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

CatGO helps researchers automate the creation and analysis of crystal structures, streamline input generation for simulations, and visualize workflows in a single toolkit.

Core Features & Use Cases

Build and modify crystal structures
Generate DFT/MD inputs and run analyses
Visualize workflows and manage HPC submissions

Quick Start

Load a crystal structure and generate DFT/MD inputs using CatGO tools.

Frequently Asked Questions about catgo

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

FAQPage Schema

How do I automate crystal structure manipulation and property analysis for materials research?▼

CatGO automates structure manipulation and property analysis for materials by applying deterministic operations to crystal design, DFT/MD input generation, and electronic property workflows across HPC environments.

What is the best way to generate DFT and MD simulation inputs for crystal structures?▼

Generating DFT and MD inputs is best handled by loading a validated crystal structure into CatGO, which automates input creation and provides deterministic operations with clear post-operation summaries for HPC submissions.

Can I use CatGO for vibrational and electronic property analysis in HPC environments?▼

Yes, CatGO supports vibrational and electronic property analysis within HPC environments by applying deterministic operations to validated inputs, providing clear post-operation summaries for your research workflows.

Do I need CatGO MCP tools to build and modify nanostructures?▼

Yes, building and modifying nanostructures requires CatGO MCP tools and validated inputs to execute deterministic structure manipulation operations and provide clear post-operation summaries.

How does CatGO handle workflow visualization and HPC submission management?▼

CatGO handles workflow visualization and HPC submission management by automating structure manipulation and property analysis, enabling researchers to visualize workflows and manage HPC submissions within a single validated toolkit.