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Achievement: Pull Sharkx2

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diegonti/README.md
  • 👋 Hi, I’m @diegonti
  • 💻 I’m interested in computational chemistry and data science
  • ⚛ I’m a Chemistry grad currently doing a PhD in Computational Chemistry at the University of Barcelona
  • 📫 You can reach me at [email protected]

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  1. VASP-MXenes VASP-MXenes Public

    Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.

    Python 13 2

  2. mxgap mxgap Public

    MXgap is a Machine Learning tool for quickly predicting the bandgap of MXene compounds with little to no effort.

    Python 7

  3. mxene-db mxene-db Public

    MXene Database. Contains structural and bandgap data for over 4000 MXene structures.

    JavaScript 9

  4. EE EE Public

    Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

    Python 1

  5. ICC ICC Public

    Practical Sessions problems for the Introduction to Scientific Computing course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

    Jupyter Notebook

  6. MD_Simulation MD_Simulation Public

    EIA Project for the Computational Modelling Master's Degree.

    Fortran 2