Showing 6 open source projects for "pc linux"

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  • 1
    GNNPCSAFT Chat

    GNNPCSAFT Chat

    Chatbot with GNNPCSAFT

    The GNNPCSAFT Chat is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, you can chat with LLM models (Gemini or Ollama) with GNNPCSAFT tools, allowing you to ask questions about the PC-SAFT parameters of various compounds, predict thermodynamic properties, and get insights into the...
    Downloads: 0 This Week
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  • 2
    GNNPCSAFT

    GNNPCSAFT

    Smart Thermodynamic Modeling with Graph Neural Networks

    The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. To install the GNNPCSAFT app, download the...
    Downloads: 1 This Week
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  • 3
    GNNPCSAFT Web App

    GNNPCSAFT Web App

    Smart Thermodynamic Modeling with Graph Neural Networks

    The GNNPCSAFT Web App is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository.
    Downloads: 2 This Week
    Last Update:
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  • 4
    Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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    Downloads: 79 This Week
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  • 5
    Datagam is a tool for extracting data from output or punch files produced by GAMESS(US) or FireFly (old name PC GAMESS) packages. Mac GUI wrapper also available. Upstream version of the project goes to the launchpad. Only final versions of the source code and compiled binars will be available from this domain.
    Downloads: 0 This Week
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  • 6
    CT8K is an experimental quantum chemistry program intended to bring state of the art methods to the desktop PC
    Downloads: 0 This Week
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