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  1. ANI-1_Project ANI-1_Project Public

    To address this challenge, we offer access to a comprehensive database containing over 20 million off-equilibrium conformations of 57,462 small organic molecules, which we believe will serve as a v…

    Jupyter Notebook

  2. AQI-predictor AQI-predictor Public

    Forked from annamarieweber/AQI-predictor

    Jupyter notebook and related files for Data 200 Final Project - Data Set 2: Climate and The Environment

    Jupyter Notebook

  3. EHT_Project EHT_Project Public

    We present a modified Extended Hückel method that accurately predicts heats of formation and structural parameters for hydrocarbons, with close agreement to experimental data, enabling reliable pre…

    C++

  4. matrix_multplication_multithreaded matrix_multplication_multithreaded Public

    Throughout the project, we leverage Perlmutter, a platform recommended for running our program, and use provided scripts for compilation and execution. The project offers an opportunity to deepen o…

    C++

  5. MolecularNodes MolecularNodes Public

    Forked from BradyAJohnston/MolecularNodes

    Addon and nodes for working with structural biology and molecular data in Blender.

    Python

  6. tinker9 tinker9 Public

    Forked from TinkerTools/tinker9

    Tinker9: Next Generation of Tinker with GPU Support

    C++