AI4S-agent-tools

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AI4S-agent-tools

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Collecting a variety of Agent-Ready tool modules

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# **AI4S-agent-tools**

An open project by the DeepModeling community - Building intelligent tools for scientific research.

🌐 **[View Tool Showcase](https://deepmodeling.github.io/AI4S-agent-tools/)** | 
🤝 **[Contribute](CONTRIBUTING.md)** |

## 🎯 Mission

We're building a comprehensive "scientific capability library" - agent-ready tools that cover the full spectrum of AI for Science tasks:

### 🔬 Current Tools

- **Materials Science** 
  - [DPACalculator](servers/DPACalculator/) - Deep learning atomistic simulations with universal potentials
  - [Thermoelectric](servers/thermoelectric/) - Materials screening with CALYPSO
  - [ABACUS-tools](servers/ABACUS-tools/) - First-principles calculations with ABACUS

- **Chemistry**
  - [PubChem](servers/pubchem/) - Compound data retrieval and structure download
  - [Catalysis](servers/catalysis/) - Reaction calculations with ADSEC workflow

- **Research Tools**
  - [Paper Search](servers/Paper_Search/) - ArXiv literature search and parsing
  - [DeepMD Docs RAG](servers/deepmd_docs_rag/) - Documentation knowledge base

### 🚀 Coming Soon

- 📊 Spectral analysis (XRD, NMR, Raman)
- 🧬 Protein structure prediction
- 🔭 3D molecular visualization
- 📈 Experimental design optimization
- 🧫 Multi-objective Bayesian optimization

## 💻 Quick Start

### Use a Tool

```bash
# Install dependencies
cd servers/<tool-name>
uv sync

# Run the server
python server.py --port 50001
```

### Add Your Tool

```bash
# Copy template
cp -r servers/_example servers/my_tool

# Edit and test
cd servers/my_tool
# ... edit server.py ...
uv sync
python server.py --port 50002
```

### 🆕 AI-Powered Tool Generator (Beta)

Generate MCP tools automatically through conversational AI:

```bash
# Configure environment variable (create .env file)

# Run the interactive tool generator
adk web

# Follow the conversational prompts to create your tool
```

The MCP Agent will guide you through creating a fully-configured MCP server that follows all project standards. This beta feature uses AI to:
- Collect your tool requirements through friendly dialogue
- Generate complete server code with proper error handling
- Create all necessary configuration files (metadata.json, pyproject.toml)
- Ensure compliance with project standards

See [mcp-agent/README.md](mcp-agent/README.md) for more details.

See [CONTRIBUTING.md](CONTRIBUTING.md) for the complete guide.

## 🏗️ Architecture

Each tool is an independent MCP (Model Context Protocol) server that can be:
- Run standalone for development
- Integrated with AI agents (Claude, GPT, etc.)
- Composed into complex workflows

## 🤝 Join Us

We welcome contributions from:
- 🧑‍🔬 Domain scientists with computational needs
- 💻 Developers interested in scientific computing
- 🤖 AI researchers building science agents
- 📚 Anyone passionate about open science

### 💬 Community

Join our WeChat community group to discuss ideas and collaborate:

## 📄 License

This project is licensed under the Apache License 2.0 - see the [LICENSE](LICENSE) file for details.

## 🙏 Acknowledgments

Built with ❤️ by the [DeepModeling](https://github.com/deepmodeling) community.

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