Gjf To Xyz

Organization

InternScience

gjf-to-xyz

Convert Gaussian gjf input files to XYZ format. 将Gaussian gjf输入文件转换为XYZ格式。 Use when agent needs to convert molecular structure files from Gaussian input format (.gjf) to XYZ format for visualization or use with other computational chemistry software. 当智能体需要将Gaussian输入格式(.gjf)的分子结构文件转换为XYZ格式用于可视化或其他计算化学软件时使用。

Overview

Publisher	InternScience
Repository	`ChemClaw`
Skill name	`gjf-to-xyz`
Stars	53
Forks	13
Bundled files	1
License	MIT
Links	Skill source Repository

Markdown instructions
A SKILL.md file the model loads on demand, so it only costs tokens when a request actually matches.
Works with any LLM
AI skills are plain Markdown, not provider-specific code, so this works with GPT, Claude, Gemini, Grok, or a local model.
1 bundled files
Scripts, templates, and references the model can read while it works. Files are read-only and never executed.
Open source
Published by InternScience on GitHub. Read the source before you install it.

Installation

Install the Gjf To Xyz AI skill in TypingMind to use it with any LLM, or drop it into another agent that reads SKILL.md.

Install in TypingMind

TypingMind installs a skill straight from its GitHub folder — it reads SKILL.md, bundles the resource files, and stores the result locally.

Open the app and go to Plugins → Skills.
Choose "Install from GitHub".
Paste the skill folder URL below and confirm.
https://github.com/InternScience/ChemClaw/tree/main/skills/gjf-to-xyz
Enable the skill in any chat where you want it available.

Plugins → Skills → Add skill → From GitHub URL, then paste the folder URL and press Continue.

Install in another agent

Any agent that reads the Agent Skills format can use this skill — copy the folder into that agent's skills directory.

Claude Code — .claude/skills

git clone --depth 1 https://github.com/InternScience/ChemClaw.git /tmp/ChemClaw
mkdir -p .claude/skills
cp -r /tmp/ChemClaw/skills/gjf-to-xyz .claude/skills/gjf-to-xyz

Restart Claude Code after copying so it picks up the new skill.

Use it in TypingMind

Enable Gjf To Xyz in any TypingMind chat and the model takes it from there. Its name and description sit in the system prompt, and the moment a request matches, the model loads the full instructions itself — you never invoke it by hand, and it costs no tokens until it is actually used.

The model loads Gjf To Xyz on its own as soon as a request matches it.

Works with any AI model

AI skills are plain Markdown instructions rather than provider-specific code, so Gjf To Xyz is not tied to the model it was written for. Install it once in TypingMind and use it with GPT-5, Claude, Gemini, Grok, DeepSeek, Mistral, Llama, or a local model you run yourself — all on your own API keys.

Loaded only when it is needed
The system prompt carries just the name and description. The instructions are fetched on the first matching request, so an idle skill costs nothing.
Switch models mid-chat
Because the skill is instructions rather than code, changing model does not break it — the next model reads the same SKILL.md.

Skill instructions

This is the SKILL.md content the model loads. Read it before installing — a skill is instructions your model will follow.

GJF to XYZ Converter

Convert Gaussian gjf files to XYZ format. Supports single file conversion and batch processing.

Quick Start

Command Line

bash
# Single file conversion
python scripts/gjf2xyz.py input.gjf

# Specify output file
python scripts/gjf2xyz.py input.gjf -o output.xyz

# Batch conversion
python scripts/gjf2xyz.py ./gjf_directory/ -o ./xyz_directory/

Python API

python
from scripts.gjf2xyz import convert_gjf_to_xyz, batch_convert

# Convert single file
output_path = convert_gjf_to_xyz("molecule.gjf", "molecule.xyz")

# Batch conversion
converted_files = batch_convert("./gjf_files/", "./xyz_files/")

File Formats

Input: GJF (Gaussian Input)


%chk=molecule.chk
# hf/3-21g

Title Card Required

0 1
 C     2.21210000    0.98250000   -0.58720000
 H     2.46010000    0.50290000    0.38600000
...

Output: XYZ


56
Title Card Required
 C      2.21210000    0.98250000   -0.58720000
 H      2.46010000    0.50290000    0.38600000
...

Features

Extracts atomic coordinates from Gaussian gjf files
Preserves element symbols and coordinates
Extracts title from gjf file
Handles connectivity section (ignored in output)
Batch processing support
Automatic output naming

Notes

XYZ format contains only element symbol and coordinates
Charge and multiplicity information is not preserved in XYZ
Connectivity information is ignored during conversion

Bundled files

The model reads these on demand while the skill is loaded. They are exposed as readable files and are never executed.

scripts/gjf2xyz.py6 KB

Frequently asked questions

What does the Gjf To Xyz AI skill do?

Why use Gjf To Xyz on TypingMind?

Because you install it once and use it with any model. Gjf To Xyz is plain Markdown rather than provider-specific code, so the same skill runs on GPT-5, Claude, Gemini, Grok, or a local model — and you can switch model mid-chat without it breaking. TypingMind runs on your own API keys, so you pay providers directly instead of a per-seat subscription, and your skills and chats stay in your own storage.

How do I install Gjf To Xyz in TypingMind?

Open Plugins → Skills → Install from GitHub in TypingMind and paste https://github.com/InternScience/ChemClaw/tree/main/skills/gjf-to-xyz. TypingMind reads its SKILL.md and bundles its files and installs it as a skill you can enable per chat.

Which AI models can use Gjf To Xyz?

Any model you connect in TypingMind. AI skills are plain Markdown instructions rather than provider-specific code, so GPT, Claude, Gemini, Grok, and local models can all load this skill when a request matches it.

How many AI models can I use with Gjf To Xyz?

As many as you like. As long as a model supports skills, you can use Gjf To Xyz with it — GPT, Claude, Gemini, Grok, DeepSeek, Mistral, Llama and more — all on TypingMind with your own API keys.

Is the Gjf To Xyz AI skill free?

Yes. It is published on GitHub by InternScience under the MIT license. You only pay your own AI provider for the tokens you use.

What are AI skills?

An AI skill is a reusable instruction bundle that teaches an AI model how to do one specific task. It follows the open Agent Skills format: a SKILL.md file with a name and description, plus any scripts, templates or reference files the model may need. The model reads the instructions only when your request matches the skill, so an installed skill costs nothing until it is used.

How are AI skills different from plugins or MCP servers?

A plugin or MCP server gives a model new tools to call — code that runs somewhere and returns a result. An AI skill gives the model knowledge and process instead: how to approach a task, which steps to follow, what good output looks like. Skills are plain Markdown, so they need no server, no API key and no runtime, and they work with any model.

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Overview

Installation

Install in TypingMind

Install in another agent

Use it in TypingMind

Works with any AI model

Skill instructions

GJF to XYZ Converter

Quick Start

Command Line

Python API

File Formats

Input: GJF (Gaussian Input)

Output: XYZ

Features

Notes

Bundled files

Frequently asked questions

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