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  • Indo Korea Science and Technology Center.
  • Bangalore, India

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  1. d-band-center d-band-center Public

    This code calculates the d-band centers (spin up and spin down) from a VASP calculation with LORBIT=11 and prints the effective d-band center

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  2. Interstitial-Finder Interstitial-Finder Public

    Finds the interstitial sites in a material using Voronoi. The input file should be in VASP poscar format

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  3. TPD-Satadeep TPD-Satadeep Public

    This program calculates the temperature programmed desorption rate. Once initial coverage, heating rate, desorption energy are provided the program solves Polyani-Wigner equation differential equat…

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  4. AMMCR AMMCR Public

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    Ab initio model for mobility and conductivity calculation by using Rode Algorithm

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    A general rule for predicting the magnetic moment of Cobalt-based Heusler compounds using compressed sensing and density functional theory.

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  6. crysxpp crysxpp Public

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    Deep learning framework for materials property prediction powered by pre-training

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