Showing 12 open source projects for "community"

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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 GNNPCSAFT's performance.
    Downloads: 0 This Week
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  • 2
    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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  • 3
    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 appropriate latest release from the Files. More info on github repository.
    Downloads: 1 This Week
    Last Update:
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  • 4
    Argo

    Argo

    ARGO is a program for analysis of electronic structure calculations

    ...ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used, to be supplemented by others, and become an indispensable tool for optimum utilization of quantum chemical calculation results.
    Downloads: 2 This Week
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  • 5

    Collaborative Computing Project for NMR

    Collaborative Computing Project for NMR (CCPN)

    ...The CCPN software facilitates data analysis and software integration. The project actively promotes the exchange of knowledge and provides training and best practices for the NMR community. CCPN also has a leading role in the development of a NMR data-sharing standard and coordination of NMR instrumentation proposals for RCUK and BIS. The 28 partners of CCPN jointly cover all aspects of biomolecular NMR and together they promote excellence in science in their respective fields.
    Downloads: 0 This Week
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  • 6

    LipidWrapper

    Create lipid-bilayer models of arbitrary geometry.

    ...Amaro, is capable of creating curved membrane models with geometries derived from various possible sources, both experimental and theoretical. We are hopeful that this utility will be a useful tool for the computational-biology community.
    Downloads: 0 This Week
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  • 7

    The CCP1GUI

    An extensible GUI for computational chemistry codes

    The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.
    Downloads: 0 This Week
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  • 8
    ...If you want to get the latest updates on fpocket refer to https://github.com/Discngine/fpocket. Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level.
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    Downloads: 13 This Week
    Last Update:
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  • 9
    BETR-Research (BETRS) is a modelling framework to create spatially resolved multimedia models for the environmental fate- and transport of chemical contaminants. It is intended to serve the research community and can be used as a teaching tool.
    Downloads: 0 This Week
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  • 10

    STT simulador para trocadores tubulares

    STT - Simulador para trocadores tubulares utilizando o método Kern

    STT - Simulador para Trocadores Tubulares Simulador para trocadores de calor dos tipos: bitubular e casco e tubos. O software utiliza o método Kern para cálculo de trocadores de calor, possui base de dados atualizável para as propriedades dos fluidos e dimensões dos tubos, facilitando o uso e minimizando a entrada de dados. O STT trabalha no sistema de unidades internacional e no sistema inglês e possui interface para sistema operacional Windows (XP, 7, Vista)
    Downloads: 0 This Week
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  • 11
    ICED (Inline Chemical Equations Drawer) is the implementation of the web based chemical markup language, which can be used as a part of HTML layout. Its purpose is the visualization of chemical structural formulas, equations and other chemical info.
    Downloads: 0 This Week
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  • 12
    Beer Wizard is the possibly temporary title for a piece of software being developed for members of the Craft Beer community.
    Downloads: 0 This Week
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