{"id":30313914,"url":"https://github.com/deepmodeling/ai4s-agent-tools","last_synced_at":"2025-08-17T18:54:22.996Z","repository":{"id":295758628,"uuid":"990635328","full_name":"deepmodeling/AI4S-agent-tools","owner":"deepmodeling","description":"Collecting a variety of Agent-Ready tool modules","archived":false,"fork":false,"pushed_at":"2025-08-12T09:07:07.000Z","size":71510,"stargazers_count":29,"open_issues_count":0,"forks_count":23,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-08-12T09:12:12.317Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/deepmodeling.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null}},"created_at":"2025-05-26T12:07:09.000Z","updated_at":"2025-08-12T07:11:46.000Z","dependencies_parsed_at":"2025-05-27T08:44:54.288Z","dependency_job_id":"fa94ab25-8426-44cf-b5f0-37d0ffc04c6d","html_url":"https://github.com/deepmodeling/AI4S-agent-tools","commit_stats":null,"previous_names":["angusezhang/ai4s-agent-tools","deepmodeling/ai4s-agent-tools"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/deepmodeling/AI4S-agent-tools","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FAI4S-agent-tools","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FAI4S-agent-tools/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FAI4S-agent-tools/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FAI4S-agent-tools/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/deepmodeling","download_url":"https://codeload.github.com/deepmodeling/AI4S-agent-tools/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FAI4S-agent-tools/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":270892212,"owners_count":24663543,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-08-17T02:00:09.016Z","response_time":129,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2025-08-17T18:54:19.913Z","updated_at":"2025-08-17T18:54:22.967Z","avatar_url":"https://github.com/deepmodeling.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# **AI4S-agent-tools**\n\nAn open project by the DeepModeling community - Building intelligent tools for scientific research.\n\n🌐 **[View Tool Showcase](https://deepmodeling.github.io/AI4S-agent-tools/)** | \n🤝 **[Contribute](CONTRIBUTING.md)** |\n\n\n## 🎯 Mission\n\nWe're building a comprehensive \"scientific capability library\" - agent-ready tools that cover the full spectrum of AI for Science tasks:\n\n### 🔬 Current Tools\n\n- **Materials Science** \n  - [DPACalculator](servers/DPACalculator/) - Deep learning atomistic simulations with universal potentials\n  - [Thermoelectric](servers/thermoelectric/) - Materials screening with CALYPSO\n  - [ABACUS-tools](servers/ABACUS-tools/) - First-principles calculations with ABACUS\n\n- **Chemistry**\n  - [PubChem](servers/pubchem/) - Compound data retrieval and structure download\n  - [Catalysis](servers/catalysis/) - Reaction calculations with ADSEC workflow\n\n- **Research Tools**\n  - [Paper Search](servers/Paper_Search/) - ArXiv literature search and parsing\n  - [DeepMD Docs RAG](servers/deepmd_docs_rag/) - Documentation knowledge base\n\n### 🚀 Coming Soon\n\n- 📊 Spectral analysis (XRD, NMR, Raman)\n- 🧬 Protein structure prediction\n- 🔭 3D molecular visualization\n- 📈 Experimental design optimization\n- 🧫 Multi-objective Bayesian optimization\n\n## 💻 Quick Start\n\n### Use a Tool\n\n```bash\n# Install dependencies\ncd servers/\u003ctool-name\u003e\nuv sync\n\n# Run the server\npython server.py --port 50001\n```\n\n### Add Your Tool\n\n```bash\n# Copy template\ncp -r servers/_example servers/my_tool\n\n# Edit and test\ncd servers/my_tool\n# ... edit server.py ...\nuv sync\npython server.py --port 50002\n```\n\nSee [CONTRIBUTING.md](CONTRIBUTING.md) for the complete guide.\n\n## 🏗️ Architecture\n\nEach tool is an independent MCP (Model Context Protocol) server that can be:\n- Run standalone for development\n- Integrated with AI agents (Claude, GPT, etc.)\n- Composed into complex workflows\n\n## 🤝 Join Us\n\nWe welcome contributions from:\n- 🧑‍🔬 Domain scientists with computational needs\n- 💻 Developers interested in scientific computing\n- 🤖 AI researchers building science agents\n- 📚 Anyone passionate about open science\n\n## 📄 License\n\nThis project is licensed under the Apache License 2.0 - see the [LICENSE](LICENSE) file for details.\n\n## 🙏 Acknowledgments\n\nBuilt with ❤️ by the [DeepModeling](https://github.com/deepmodeling) community.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Fai4s-agent-tools","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdeepmodeling%2Fai4s-agent-tools","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Fai4s-agent-tools/lists"}