AI4S-agent-tools

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

🌐 View Tool Showcase |
🤝 Contribute |

🎯 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 - Deep learning atomistic simulations with universal potentials
  • Thermoelectric - Materials screening with CALYPSO
  • ABACUS-tools - First-principles calculations with ABACUS

• Chemistry

  • PubChem - Compound data retrieval and structure download
  • Catalysis - Reaction calculations with ADSEC workflow

• Research Tools

  • Paper Search - ArXiv literature search and parsing
  • 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

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

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

Add Your Tool

# 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:

# 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 for more details.

See 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 file for details.

🙏 Acknowledgments

Built with ❤️ by the DeepModeling community.