🌙

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
19
Collections
76
Tools
14
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> # Run the server uv run 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 ... # Run the server uv run python server.py --port <port>

Coming Soon

Exciting new capabilities in development

📊
Spectral Analysis

XRD, NMR, Raman analysis tools

đŸ§Ŧ
Protein Structure

Prediction and analysis

🔭
3D Visualization

Molecular visualization tools

📈
Experimental Design

Optimization algorithms

đŸ§Ģ
Bayesian Optimization

Multi-objective optimization

🔍
All đŸ§Ŧ Biology ⚗ī¸ Chemistry 📊 Data & Analysis 🤖 Machine Learning 💎 Materials Science ⚛ī¸ Physics 📚 Research Tools

đŸ§Ŧ Biology

dna_sequence_analyzer
@lhappy

DNA sequence analysis tool with length calculation, base counting, GC content, reverse complement, and translation using the standard genetic code. Option to stop at stop codons.

analyze_dna_sequence reverse_complement translate_dna

⚗ī¸ Chemistry

CatalysisMCP
@Rasic2

Catalysis reaction calculations based on ADSEC workflow

cal_ads_energy cal_surface_energy cal_vacancy_formation_energy
orca_tools
marvcks

čŋčĄŒ ORCA 莥įŽ—。

retrieve_content_from_orca_output run_orca_calculation
pubchem
@PhelanShao

PubChem compound data retrieval

download_structure get_pubchem_data

📊 Data & Analysis

data_analysis
@nlz25

A simplified tool for data analysis

analyze_csv_data
perovskite_literature_plot
Haoming Yan

Plot perovskite literature data

plot_pce_vs_time_from_excel plot_solar_cell_structure_vs_time plot_structure_count_vs_time

🤖 Machine Learning

HEA_predictTool
@Junshang Zhang

predict the crystal structure of a type of high entropy alloy

HEA_predictor

💎 Materials Science

ABACUS
@ahxbcn

First principles calculations bridge for AI models - ABACUS computational jobs

abacus_badercharge_run abacus_cal_band abacus_cal_elastic +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_bulk_structure build_molecule_structure build_surface_adsorbate +8 more
DPComboServer
@SchrodingersCattt

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

downsample_dataset evaluate_error filter_outliers +6 more
StructureGenerateServer
@A-LOST-WAPITI

Generate structures with ASE, CALYPSO, and CrystalFormer

add_cell_for_molecules build_bulk_structure_by_template build_bulk_structure_by_wyckoff +7 more
SuperconductorServer
@liuyuxiang92

Superconductor critical temperature prediction

calculate_enthalpy generate_calypso_structure generate_crystalformer_structures +1 more
ThermoelectricMaterialsServer
@liuyuxiang92

Thermoelectric materials screening with CALYPSO

calculate_enthalpy generate_calypso_structures generate_crystalformer_structures +2 more
deepmd_docs_rag
@felix5572

DeepMD documentation RAG server

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

Predict matbench properties using deep potential models

predict_matbench_properties

⚛ī¸ Physics

PYSR-Symbolic-Regression
@lhhhappy

PYSR-Symbolic-Regression

symbolic_regression

📚 Research Tools

HEA_extractTool
@Junshang Zhang

extract structural data of HEA materials from searched or given publications

HEA_data_extract search_paper
paper_search
@lhhhappy

Scientific literature search tool for arXiv papers

extract_info search_papers

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
📚
Open Science
Passionate about collaboration

Our Contributors

The amazing developers building the future of scientific computing

đŸĨ‡
@SchrodingersCattt
SC
@SchrodingersCattt
💎 materials
3
Collections
21
Tools
đŸĨˆ
@ahxbcn
AH
@ahxbcn
💎 materials
1
Collections
13
Tools
đŸĨ‰
@A-LOST-WAPITI
A-
@A-LOST-WAPITI
💎 materials
1
Collections
10
Tools
@liuyuxiang92
LI
@liuyuxiang92
💎 materials
2
Collections
9
Tools
@Rasic2
RA
@Rasic2
⚗ī¸ chemistry
1
Collections
3
Tools
@lhappy
LH
@lhappy
đŸ§Ŧ biology
1
Collections
3
Tools

and 8 more contributors...

View all contributors →