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  1. 2H-1e 2H-1e Public

    Generating the H2+ ion's Potential Energy Curves (PECs) using variational principles.

    Jupyter Notebook 1

  2. lrc-optimization lrc-optimization Public

    Repository containing data and source code used in the article: "Long Range Parameter Optimization For The Description Of Potential Energy Surfaces Using Density Functional Theory"

    DIGITAL Command Language 1

  3. projeto-md projeto-md Public

    Projeto Final em Métodos Computacionais B: Estudo termodinâmico de simulações em Dinâmica Molecular.

    Python 1

  4. MLTools MLTools Public

    Tools for MLatom, a package for atomistic simulations with machine learning.

    Python