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    11 repositories

    • chemgraph-leaderboard

      Public
      Python
      •0•3•0•0•Updated Jul 9, 2026Jul 9, 2026

    • IQC-Dashboard

      Public
      IQC Dashboard provides nice interactive visualization of the final results from IQC
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Jul 8, 2026Jul 8, 2026

    • IQC

      Public
      Interactive Quantum Chemistry
      Python
      •
      Apache License 2.0
      •0•6•1•0•Updated Jul 8, 2026Jul 8, 2026

    • mace

      Public
      MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
      Python
      •
      Other
      •457•0•0•0•Updated Jun 13, 2026Jun 13, 2026

    • ChemGraphDev

      Public
      Agentic framework for computational chemistry and materials science workflows
      Python
      •
      Apache License 2.0
      •42•0•0•0•Updated Jun 1, 2026Jun 1, 2026

    • GettingStarted

      Public
      Getting Started documents for Summer Intern @ ALCF
      0•1•0•0•Updated May 11, 2026May 11, 2026

    • ChemGraphAgentX

      Public
      ChemGraph built for AgentX
      Jupyter Notebook
      •
      Apache License 2.0
      •42•0•0•0•Updated Jan 29, 2026Jan 29, 2026

    • ChemGraphIR

      Public
      Agentic framework for computational chemistry and materials science workflows
      Jupyter Notebook
      •
      Apache License 2.0
      •42•0•0•0•Updated Sep 12, 2025Sep 12, 2025

    • PubChemAgent

      Public
      PubChemAgent provides a natural language interface for the PubChem database
      Python
      •
      MIT License
      •0•1•0•0•Updated Jul 11, 2025Jul 11, 2025

    • Paper2Container

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Feb 10, 2025Feb 10, 2025

    • Paper2Code

      Public
      Paper2Code is an open-source software project that implements a CrewAI system capable of generating code based on computational science academic papers.
      Python
      •
      Apache License 2.0
      •0•6•0•0•Updated Feb 9, 2025Feb 9, 2025
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