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    30 repositories

    • diffractgpt

      Public
      DiffractGPT https://doi.org/10.1021/acs.jpclett.4c03137
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 19, 2026Oct 19, 2026

    • ramangpt

      Public
      RamanGPT https://arxiv.org/abs/2606.03764
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 19, 2026Oct 19, 2026

    • jarvis_leaderboard

      Public
      https://atomgptlab.github.io/jarvis_leaderboard/
      Python
      •
      Other
      •30•4•0•17•Updated Oct 15, 2026Oct 15, 2026

    • batterymat

      Public
      ML + DFT cathode screening pipeline https://arxiv.org/abs/2607.06645
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Oct 2, 2026Oct 2, 2026

    • atomgpt

      Public
      Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary
      Python
      •
      Other
      •10•27•3•2•Updated Sep 22, 2026Sep 22, 2026

    • alignn

      Public
      Atomistic Line Graph Neural Networks https://arxiv.org/abs/2609.19487 https://atomgptlab.github.io/alignn/ https://atomgpt.org/alignn
      Python
      •
      Other
      •6•14•6•1•Updated Sep 18, 2026Sep 18, 2026

    • atomsh

      Public
      Coding agent for science https://atomgptlab.github.io/atomsh/
      Python
      •
      Apache License 2.0
      •0•2•0•0•Updated Sep 6, 2026Sep 6, 2026

    • agapi

      Public
      AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/
      materials-scienceagents
      materials-scienceagents
      Python
      •
      Apache License 2.0
      •6•39•2•0•Updated Sep 4, 2026Sep 4, 2026

    • jarvis

      Public
      JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
      aidftatomistic-simulations
      aidftatomistic-simulationsmd
      Python
      •0•16•1•1•Updated Aug 26, 2026Aug 26, 2026

    • slakonet

      Public
      SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org/doi/10.1021/acs.jpclet…
      Jupyter Notebook
      •
      Apache License 2.0
      •8•15•0•2•Updated Aug 26, 2026Aug 26, 2026

    • chipsff

      Public
      Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093
      Python
      •
      Other
      •0•4•0•0•Updated Aug 16, 2026Aug 16, 2026

    • atomvision

      Public
      https://doi.org/10.1021/acs.jcim.2c01533
      Python
      •
      Other
      •1•1•0•0•Updated Aug 13, 2026Aug 13, 2026

    • chipstb

      Public
      CHIPS-TB: Evaluating Tight-Binding Models For Metals, Semiconductors, and Insulators https://arxiv.org/abs/2511.20740
      Python
      •
      MIT License
      •1•3•0•0•Updated Aug 8, 2026Aug 8, 2026

    • jarvis-tools-notebooks

      Public
      A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/
      Jupyter Notebook
      •8•20•0•0•Updated Jun 24, 2026Jun 24, 2026

    • atomqc

      Public
      https://atomgptlab.github.io/atomqc/
      quantum-computingmaterials-science
      quantum-computingmaterials-science
      Python
      •
      Other
      •1•2•0•0•Updated Jun 18, 2026Jun 18, 2026

    • agapixrd

      Public
      Python
      •0•0•0•0•Updated Jun 18, 2026Jun 18, 2026

    • atombench

      Public
      AtomBench: A Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures https://arxiv.org/abs/2510.16165
      Python
      •
      MIT License
      •0•10•1•0•Updated Jun 15, 2026Jun 15, 2026

    • aai4science

      Public
      Agentic AI for Science (AAI4Science) Hackathon 2025
      Jupyter Notebook
      •
      Apache License 2.0
      •3•15•0•0•Updated Jun 4, 2026Jun 4, 2026

    • export_environment

      Public
      Export environment
      Shell
      •
      MIT License
      •0•0•0•0•Updated Feb 7, 2026Feb 7, 2026

    • .github

      Public
      Apache License 2.0
      •1•0•0•1•Updated Feb 2, 2026Feb 2, 2026

    • join_choudhary_research_group

      Public
      Before joining the Choudhary research group
      Apache License 2.0
      •0•0•0•0•Updated Nov 19, 2025Nov 19, 2025

    • hpc_benchmarking

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 11, 2025Oct 11, 2025

    • benchqc

      Public
      Jupyter Notebook
      •
      Other
      •0•0•0•0•Updated Sep 14, 2025Sep 14, 2025

    • catalysismat

      Public
      https://doi.org/10.1016/j.jcat.2025.116171
      Python
      •
      MIT License
      •1•3•0•0•Updated Sep 14, 2025Sep 14, 2025

    • defectmat

      Public
      MIT License
      •1•1•0•0•Updated Sep 14, 2025Sep 14, 2025

    • tb3py

      Public
      Python
      •
      Other
      •0•1•0•0•Updated Sep 14, 2025Sep 14, 2025

    • intermat

      Public
      Interface materials design toolkit
      dftinterfacesmd
      dftinterfacesmdmlffheterostructures
      Python
      •
      Other
      •0•4•0•0•Updated Sep 14, 2025Sep 14, 2025

    • chemnlp

      Public
      Python
      •
      MIT License
      •2•0•0•0•Updated Sep 14, 2025Sep 14, 2025

    • ALIGNN-BERT-TL-crystal

      Public
      Jupyter Notebook
      •
      MIT License
      •3•0•0•0•Updated Jul 13, 2025Jul 13, 2025

    • chatgpt_material_explorer

      Public
      CME-ChatGPT Material Explorer
      materials-sciencechatgpt
      materials-sciencechatgpt
      Apache License 2.0
      •1•24•0•0•Updated Jul 10, 2025Jul 10, 2025
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