Showing 11 open source projects for "linux performance booster"

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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: 1 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. - CPU-compatible desktop build The standard...
    Downloads: 1 This Week
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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...
    Downloads: 0 This Week
    Last Update:
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  • 4
    SMASH

    SMASH

    Massively parallel software for quantum chemistry calculations

    Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores...
    Downloads: 2 This Week
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  • 5
    NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time...
    Downloads: 0 This Week
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  • 6
    RMGDFT

    RMGDFT

    Real Space Multigrid based electronic structure code.

    News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on...
    Downloads: 1 This Week
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  • 7

    In silico fragmentation evaluation

    Comparative analysis of open source in silico fragmentation tools

    We compared the performance of four publicly available in silico fragmentation tools that help in structure elucidation of metabolites (MetFrag, CFM-ID, MAGMa+ and MS-FINDER). Using the output of these tools we developed a voting/consensus model which is combining, re-ordering and re-ranking the candidates file and increases the correct hit percentage. We used 520 compounds from the 2016 CASMI challenge with 312 compounds for training and 208 compounds for validation purposes.
    Downloads: 0 This Week
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  • 8
    Molecular Simulation Grid

    Molecular Simulation Grid

    Provides high performance computing power and state of the art tools

    MoSGrid focuses on the configuration and provision of Grid services for molecular simulations and annotation of the results with metadata and their provision for data mining and knowledge generation. It is based on Liferay technology togethe with gUSE.
    Downloads: 0 This Week
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  • 9
    A high-performance simulation package for sampling the chemical and reaction-diffusion master equations. Primarily intended for running stochastic simulations of microbial cells.
    Downloads: 0 This Week
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  • 10
    cca-forum
    Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
    Downloads: 0 This Week
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  • 11
    Tandem mass spectral peptide identification and validation software, similar to X!Tandem, OMSSA, MyriMatch. Suitable for single hosts through large clusters. Written in Python for simplicity, with performance-critical sections in C++.
    Downloads: 1 This Week
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