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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
17
Collections
63
Tools
13
Contributors

Quick Start

Get up and running with AI4S tools in minutes

đŸ”Ŧ 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>

🛠ī¸ 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

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Spectral Analysis

XRD, NMR, Raman analysis tools

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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 ⚗ī¸ Chemistry 💎 Materials Science ⚛ī¸ Physics 📚 Research Tools 📊 Data & Analysis 🤖 Machine Learning
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Materials Science

ABACUS
@ahxbcn

First principles calculations bridge for AI models - ABACUS computational jobs

abacus_prepare_inputs_from_relax_results abacus_do_relax abacus_cal_band +10 more
CompositionDART
@SchrodingersCattt

Composition Optimization via DPA-based Adaptive Refinement Targeting (DART) for materials discovery.

run_ga
DPACalculatorServer
@SchrodingersCattt

Deep Potential Agent for atomistic simulation

build_surface_slab build_surface_interface build_molecule_structure +8 more
DPComboServer
@SchrodingersCattt

A Server for DP model training/finetuning/inference and dataset manipulation.

identify_mixedtype train_dp_model filter_outliers +6 more
SuperconductorServer
@liuyuxiang92

Superconductor critical temperature prediction

generate_calypso_structure calculate_enthalpy generate_crystalformer_structures +1 more
ThermoelectricMaterialsServer
@liuyuxiang92

Thermoelectric materials screening with CALYPSO

generate_crystalformer_structures predict_thermoelectric_properties generate_calypso_structures +2 more
deepmd_docs_rag
@felix5572

DeepMD documentation RAG server

upload_single_file_to_deepmd_knowledge_base deepmd-docs-workflow
matbench_property_prediction
2043899742@qq.com

Predict matbench properties using deep potential models

predict_matbench_properties
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Chemistry

CatalysisMCP
@Rasic2

Catalysis reaction calculations based on ADSEC workflow

cal_surface_energy cal_vacancy_formation_energy cal_ads_energy
orca_tools
marvcks

čŋčĄŒ ORCA 莥įŽ—。

retrieve_content_from_orca_output run_orca_calculation
pubchem
@PhelanShao

PubChem compound data retrieval

get_pubchem_data download_structure
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Research Tools

HEA_extractTool
@Junshang Zhang

extract structural data of HEA materials from searched or given publications

search_paper HEA_data_extract
paper_search
@Demo

Scientific literature search tool for arXiv papers

search_papers extract_info
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Machine Learning

HEA_predictTool
@Junshang Zhang

predict the crystal structure of a type of high entropy alloy

HEA_predictor
⚛ī¸

Physics

PYSR-Symbolic-Regression
@lhhhappy

PYSR-Symbolic-Regression

symbolic_regression
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Data & Analysis

data_analysis
@nlz25

A simplified tool for data analysis

analyze_csv_data
perovskite_literature_plot
Haoming Yan

Plot perovskite literature data

plot_solar_cell_structure_vs_time plot_pce_vs_time_from_excel plot_structure_count_vs_time

Join Our Community

We welcome contributions from scientists, developers, and AI researchers

🧑‍đŸ”Ŧ
Domain Scientists
With computational needs
đŸ’ģ
Developers
Scientific computing enthusiasts
🤖
AI Researchers
Building science agents
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Open Science
Passionate about collaboration