gjf-to-xyz

Parse Gaussian gjf input files and convert them to XYZ format.

52|11|Updated Mar 10, 2026

Search Tags:#chemistry #coordinates #batch-processing #gaussian #file-conversion #xyz #gjf

Ready to run

npx skills add https://github.com/InternScience/ChemClaw --skill gjf-to-xyz

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: gjf-to-xyz
Source: https://github.com/InternScience/ChemClaw/tree/main/skills/gjf-to-xyz
Command: npx skills add https://github.com/InternScience/ChemClaw --skill gjf-to-xyz

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

Gaussian gjf input files are commonly used in computational chemistry but need to be converted into XYZ format for visualization and downstream workflows. This conversion saves manual reformatting and reduces errors.

Core Features & Use Cases

Single-file conversion: convert one gjf file to XYZ quickly.
Batch processing: convert many gjf files in a directory in one operation.
Preserves coordinates: keeps atomic symbols and coordinates intact for accurate visualization.

Quick Start

Run the gjf2xyz.py script to convert a Gaussian gjf file to XYZ format.

Frequently Asked Questions about gjf-to-xyz

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

FAQPage Schema

How do I convert Gaussian gjf files to XYZ format for visualization?▼

To convert Gaussian gjf files to XYZ format, run the gjf2xyz.py script which parses the input and preserves atom types and coordinates for accurate visualization and downstream chemistry workflows.

Can I batch convert multiple gjf files in a directory to XYZ format?▼

Yes, you can batch convert multiple gjf files in a directory to XYZ format in one operation, saving manual reformatting and reducing errors when processing many Gaussian input files.

What is the best way to parse Gaussian input files for downstream chemistry workflows?▼

The best way to parse Gaussian input files for downstream workflows is to convert them to XYZ format, which preserves atomic symbols and coordinates intact for accurate visualization and further processing.

Does converting gjf to XYZ format preserve atom types and coordinates?▼

Yes, converting gjf to XYZ format preserves atom types and coordinates intact, ensuring accurate visualization results and reliable input for downstream computational chemistry workflows.

Can I integrate gjf to XYZ file conversion into an automation pipeline?▼

Yes, you can integrate gjf to XYZ file conversion into automation pipelines by invoking the conversion script from the command line, enabling seamless batch processing within automated chemistry workflows.