Ir Spectra Simulation

Organization

InternScience

ir-spectra-simulation

Compute and visualize IR Spectra from input SMILES or XYZ file with MLatom.

Overview

Publisher	InternScience
Repository	`ChemClaw`
Skill name	`ir-spectra-simulation`
Stars	53
Forks	13
Bundled files	2
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.
2 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 Ir Spectra Simulation 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/ir-spectra-simulation
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/ir-spectra-simulation .claude/skills/ir-spectra-simulation

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

Use it in TypingMind

Enable Ir Spectra Simulation 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 Ir Spectra Simulation 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 Ir Spectra Simulation 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.

IR Spectra Simulation Skill

When to use this

Use this skill when the user provides a SMILES or XYZ file (coordinates) and wants:

Optimized geometry
Theoretically calculated IR spectrum in a summarized table
Quick overview of simulated IR
Publication-ready image file

Inputs

SMILES string (e.g. CCO for ethanol) or XYZ file path (necessary)
Experimental IR spectrum file (optional, .txt format)

Outputs

/tmp/chemclaw/optimized_geometry.md
/tmp/chemclaw/theoretical_ir.md
/tmp/chemclaw/theoretical_ir.png
/tmp/chemclaw/exp_ir.png (可选，提供实验数据时)
/tmp/chemclaw/comparison_ir.png (可选，提供实验数据时)

New environment (from zero)

bash
conda create -n spec python=3.12 -y
conda activate spec
conda install -c conda-forge xtb -y   # macOS 必装（MLatom 内建 xTB 为 Linux 版）
pip install mlatom numpy matplotlib pyscf geometric rdkit

cd ir-spectra-simulation
python ir_spectra_simulation.py CCO
# optional: python ir_spectra_simulation.py /path/to/structure.xyz
# optional: python ir_spectra_simulation.py CCO exp.txt

请在 skill 目录内执行脚本（cd ir-spectra-simulation）。
macOS 若仍误用 MLatom 内建 Linux 版 xTB，可确保 which xtb 指向 conda 的 xtb（必要时 export PATH="$CONDA_PREFIX/bin:$PATH"）。

How to run（已装好环境时）

SMILES

bash
cd ir-spectra-simulation
python ir_spectra_simulation.py CCO

XYZ（用户提供坐标文件）

bash
cd ir-spectra-simulation
python ir_spectra_simulation.py /path/to/structure.xyz

Bundled files

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

ir_spectra_simulation.py12 KB
requirements.txt1 KB

Frequently asked questions

What does the Ir Spectra Simulation AI skill do?

Compute and visualize IR Spectra from input SMILES or XYZ file with MLatom.

Why use Ir Spectra Simulation on TypingMind?

Because you install it once and use it with any model. Ir Spectra Simulation 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 Ir Spectra Simulation in TypingMind?

Open Plugins → Skills → Install from GitHub in TypingMind and paste https://github.com/InternScience/ChemClaw/tree/main/skills/ir-spectra-simulation. 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 Ir Spectra Simulation?

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 Ir Spectra Simulation?

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

Is the Ir Spectra Simulation 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

IR Spectra Simulation Skill

When to use this

Inputs

Outputs

New environment (from zero)

How to run（已装好环境时）

SMILES

XYZ（用户提供坐标文件）

Bundled files

Frequently asked questions

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