https://github.com/deepmodeling/ai4s-agent-tools
Collecting a variety of Agent-Ready tool modules
https://github.com/deepmodeling/ai4s-agent-tools
Last synced: 7 months ago
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Collecting a variety of Agent-Ready tool modules
- Host: GitHub
- URL: https://github.com/deepmodeling/ai4s-agent-tools
- Owner: deepmodeling
- License: mit
- Created: 2025-05-26T12:07:09.000Z (10 months ago)
- Default Branch: main
- Last Pushed: 2025-08-12T09:07:07.000Z (7 months ago)
- Last Synced: 2025-08-12T09:12:12.317Z (7 months ago)
- Language: Python
- Size: 68.2 MB
- Stars: 29
- Watchers: 0
- Forks: 23
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: LICENSE
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README
# **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/
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
```
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
## 📄 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.