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rahulumrao/README.md

Hi there, I'm Rahul - aka rahulumrao 👋

  • 🔭 I’m a Computational Chemist and currently working as a Postdoctoral Research Scholar at NC State University, USA.

  • My research focuses on ab initio DFT, Molecular Dynamics simulations to explore complex interactions at molecular level, and Machine Learning, particularly in developing Machine Learning Interatomic Potentials. I’m passionate about combining theoretical chemistry, data science, and programming to solve challenging problems. Currently, I am developing tools for data transformation, optimizing hyperparameters for ML models, and building an active learning protocol.

  • Feel free to check out my repositories, and let's connect if you share similar interests!

  • 🌱 Programming experience
    FORTRAN, Python, bash/shell, Makefile

Connect with me:

Stats :


Tech Stack:



github-snake

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  1. NequIP-MLP NequIP-MLP Public

    Molecular Dynamics with NeQUIP Machine Learning Potential Package

    Jupyter Notebook 1

  2. DeePMD-MLP DeePMD-MLP Public

    Tutorial on DeePMD for Exploring Reaction Mechanism

    Jupyter Notebook

  3. FormatTransformer FormatTransformer Public

    Center molecule within the periodic box and convert XYZ structure into VASP/Quantum Espresso Input files

    Python

  4. Important_Scripts Important_Scripts Public

    Some Useful Codes and Scripts

    Python

  5. Matplotlib_pyplot_script Matplotlib_pyplot_script Public

    Python

  6. Reweighing-TASS-1.2 Reweighing-TASS-1.2 Public

    Reweight FES from TASS simulation

    HTML