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Popular repositories Loading

  1. espresso espresso Public

    ASE interface for quantum espresso

    Python 8 6

  2. ase-ddec-jasp ase-ddec-jasp Public

    Package that connects density derived electronic charges (DDEC) with VASP calculations to be used in atomic simulation environment (ASE)

    Python 5 1

  3. ase_addons ase_addons Public

    Contains bulk structures, surface slabs, and convenience functions to use with the atomic simulation environment (ASE)

    Python 3 2

  4. rutile-OER rutile-OER Public

    Supporting information data files for manuscript "A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides" by Zhongnan Xu, Jan Rossmeisl, John …

    2 2

  5. zx-dft-course zx-dft-course Public

    This includes work done for 06-640 molecular simulation class for the fall 2012 semester

  6. Emacs Emacs Public

    My Emacs configurations

    Emacs Lisp