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@comocheng @molmd @esm696
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rashatwi/README.md

Hi there 👋

I'm a PhD student in the MolMD group at Stony Brook University looking into how data can be used to expedite materials design and discovery for energy storage applications. For this, I'm also developing new computational tools for predicting and optimizing materials properties.

Pinned

  1. molmd/mispr molmd/mispr Public

    A software for automating materials science computations

    Python 26 6

  2. molmd/mdproptools molmd/mdproptools Public

    A Python package for LAMMPS analysis tools

    Python 10 1

  3. molecularinformatics/roshambo molecularinformatics/roshambo Public

    Jupyter Notebook 9

  4. mispr-dataset mispr-dataset Public

    Materials property datasets using high-throughput DFT simulations

    3 1

  5. nmr-dataset nmr-dataset Public

    NMR dataset using DFT calculations with a mixed explicit/implicit solvation model

    1

  6. combat combat Public

    The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.

    HTML 5