slab-generation

Generate crystal surface slabs from bulk structures using Miller indices, layers, and vacuum.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #crystal #surface #slab #miller-index #slab_generation #ferrox

Ready to run

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

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This skill automates the generation of crystal slabs from bulk structures, enabling researchers to prepare surface models quickly for DFT and adsorption studies.

Core Features & Use Cases

Slab generation from bulk crystal using Miller indices, layer counts, and vacuum parameters.
Outputs slab data in JSON format suitable for downstream workflows and visual inspection.
Works with guidance on terminations, oxides, and slab thickness to ensure physically meaningful models.

Quick Start

Provide a bulk crystal input and desired Miller index, then run slab_gen with your preferred layer count and vacuum settings to produce a slab.

Frequently Asked Questions about slab-generation

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

FAQPage Schema

How do I generate a crystal slab for DFT calculations from a bulk structure?▼

To generate a crystal slab for DFT calculations, provide a bulk crystal input with your desired Miller index, then specify layer counts and vacuum parameters to produce a surface model output in JSON format.

What parameters are needed to create a surface model for adsorption studies?▼

Creating a surface model for adsorption studies requires specifying the Miller index, layer count, vacuum thickness, and slab thickness to ensure the generated crystal slab is physically meaningful.

Can I use this slab generation method for oxide crystals and different terminations?▼

Yes, slab generation supports common production scenarios including oxide crystals by providing guidance on terminations and slab thickness to derive high-quality surface slabs across many crystal systems.

What is the best way to prepare surface models for surface energy assessments?▼

The best way to prepare surface models for surface energy assessments is to derive slabs from bulk crystal structures using Miller indices and configurable vacuum settings to isolate the target surface.

Does slab generation output data in a format suitable for downstream workflows?▼

Yes, slab generation outputs slab data in JSON format, which is suitable for downstream computational workflows and visual inspection of the generated surface models.

How do I control the vacuum size when generating slabs for surface studies?▼

You control the vacuum size when generating slabs by specifying the vacuum parameter in the task configuration, which defines the empty space added along the surface normal to prevent periodic interactions.