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AtomGPT.org API(AGAPI) Documentation

Welcome to the documentation for AtomGPT.org API - a comprehensive platform with 50+ web applications for materials science, powered by the JARVIS ecosystem.

  • Explore

    Browse 76K+ materials, proteins, polymers, surfaces, and more from JARVIS-DFT and other databases.

    Explore Apps

  • Build

    Visualize structures, build heterostructures, design workflows, and write AI-assisted code.

    Build Apps

  • Predict

    ALIGNN, SlakoNet, ALIGNN-FF, AtomGPT — predict properties with GNNs, MLFF, TB, and quantum algorithms.

    Predict Apps

  • Characterize

    Match XRD patterns with DiffractGPT, analyze Raman spectra, identify structures from microscopy images.

    Characterize Apps

  • Apply

    Screen superconductors, solar cells, batteries, catalysts, and DAC materials.

    Apply Apps

  • Validate

    Detect AI-generated text, check for hallucinations, verify references.

    Validate Apps

Resource Link
AtomGPT.org atomgpt.org
GitHub github.com/atomgptlab
API API Reference
Tutorials Tutorials

Citation

If you use AtomGPT.org in your research, please cite:

@article{lee2025agapi,
  title={AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT. org},
  author={Lee, Jaehyung and Ely, Justin and Zhang, Kent and Ajith, Akshaya and Campbell, Charles Rhys and Choudhary, Kamal},
  journal={arXiv preprint arXiv:2512.11935},
  year={2025}
}
@article{choudhary2025chatgpt,
  title={Chatgpt material explorer: Design and implementation of a custom gpt assistant for materials science applications},
  author={Choudhary, Kamal},
  journal={Integrating Materials and Manufacturing Innovation},
  volume={14},
  number={3},
  pages={276--283},
  year={2025},
  publisher={Springer}
}
@article{choudhary2025jarvis,
  title={The JARVIS infrastructure is all you need for materials design},
  author={Choudhary, Kamal},
  journal={Computational Materials Science},
  volume={259},
  pages={114063},
  year={2025}
}

@article{choudhary2020jarvis,
  title={The joint automated repository for various integrated simulations (JARVIS)},
  author={Choudhary, Kamal and others},
  journal={npj Computational Materials},
  volume={6},
  pages={173},
  year={2020}
}