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  1. DiffusionScripts DiffusionScripts Public

    Scripts for calculation of diffusion coefficients from LAMMPS MSD output

    Python 4 1

  2. md md Public

    molecular dynamics code for Lennard-Jones mixtures

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  3. protonConduction_graphanol protonConduction_graphanol Public

    Forked from siddarthachar/protonConduction_graphanol

    Documentation and discussion regarding the study of proton conduction in graphanol using deep learning potentials.

    Python 1

  4. DSG_proton_conduction_DP DSG_proton_conduction_DP Public

    Forked from siddarthachar/DSG_proton_conduction_DP

    Files for paper on double sided graphanol

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  5. binding-site-analysis binding-site-analysis Public

    Codes to analyze VASP CONTCAR files to identify and classify adsorption binding sites

    Python 2