zhongnanxu/jasp
python enhancements of ase.calculators.vasp
Package that connects density derived electronic charges (DDEC) with VASP calculations to be used in atomic simulation environment (ASE)
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python enhancements of ase.calculators.vasp
My Emacs configurations
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 R. Kitchin
Contains bulk structures, surface slabs, and convenience functions to use with the atomic simulation environment (ASE)