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AI4S Agent Tools

Building intelligent tools for scientific research

We're building a comprehensive scientific capability library
Agent-ready tools that cover the full spectrum of AI for Science
An open project by the DeepModeling community
🚀 Get Started 🤝 Contribute
7
Tools
35
Functions
7
Contributors

Quick Start

Get up and running with AI4S tools in minutes

🔬 Use a Tool

Install and run any scientific tool server

# Navigate to tool directory cd servers/<toolname> # Install dependencies uv sync # Run the server python server.py --port <port>

🛠️ Add Your Tool

Create your own scientific capability

# Copy template cp -r servers/_example servers/my_tool # Edit and customize cd servers/my_tool # ... edit server.py ... # Install and run uv sync python server.py --port <port>

Coming Soon

Exciting new capabilities in development

📊
Spectral Analysis

XRD, NMR, Raman analysis tools

🧬
Protein Structure

Prediction and analysis

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3D Visualization

Molecular visualization tools

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Experimental Design

Optimization algorithms

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Bayesian Optimization

Multi-objective optimization

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All ⚗️ Chemistry 💎 Materials Science 📚 Research Tools
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Materials Science

ABACUS
@ahxbcn

First principles calculations bridge for AI models - ABACUS computational jobs

abacus_do_relax run_abacus_onejob abacus_modify_input +10 more
DPACalculatorServer
@SchrodingersCattt

Deep Potential Agent for atomistic simulation

build_surface_slab optimize_crystal_structure build_surface_adsorbate +7 more
ThermoelectricMaterialsServer
@liuyuxiang92

Thermoelectric materials screening with CALYPSO

generate_calypso_structure predict_thermoelectric_properties calculate_enthalpy +1 more
deepmd_docs_rag
@felix5572

DeepMD documentation RAG server

upload_single_file_to_deepmd_knowledge_base
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Chemistry

CatalysisMCP
@Rasic2

Catalysis reaction calculations based on ADSEC workflow

cal_surface_energy cal_vacancy_formation_energy cal_ads_energy
pubchem
@PhelanShao

PubChem compound data retrieval

download_structure get_pubchem_data
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Research Tools

paper_search
@Demo

Scientific literature search tool for arXiv papers

search_papers extract_info

Join Our Community

We welcome contributions from scientists, developers, and AI researchers

🧑‍🔬
Domain Scientists
With computational needs
💻
Developers
Scientific computing enthusiasts
🤖
AI Researchers
Building science agents
📚
Open Science
Passionate about collaboration