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  • Fermi Lab

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@Materials-Computation-Data-Science-MCDC

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  1. CALPHAD-data-analysis CALPHAD-data-analysis Public

    This repository contains all the necessary codes and script used for running CALPHAD and also post processing huge amount of data generated.

    Jupyter Notebook 1

  2. DOS_plots DOS_plots Public

    Contains codes for making DOS plots from files generated using different packages such as VASPKIT, Pymatgen and plotting DOS manually from VASP generated files.

    Python

  3. Stacking-fault-energy-codes Stacking-fault-energy-codes Public

    Contains all the necessary code for making files, running simulations, post-processing results, etc for the stacking fault energy.

    Python 1

  4. Thermal_properties_using_phono3py_VASP Thermal_properties_using_phono3py_VASP Public

    This repository contains codes which can be used to extract thermal properties of materials using phono3py. All the documents included are written based on various resources taken from the internet…

  5. Machine-learning-potentials-MLIP-code Machine-learning-potentials-MLIP-code Public

    All the updates and information required for building machine learning potentials using MLIP code are shared in the repository.

    Python

  6. General-codes-and-scripts General-codes-and-scripts Public

    This repository contains all codes and scripts for general use.

    Jupyter Notebook