Pinned Repositories
StructOpt_modular
A flexible and modular Structure Optimization suite for combining experimental data with energy simulations to create atomic structures.
ase-ddec-jasp
Package that connects density derived electronic charges (DDEC) with VASP calculations to be used in atomic simulation environment (ASE)
ase_addons
Contains bulk structures, surface slabs, and convenience functions to use with the atomic simulation environment (ASE)
Emacs
My Emacs configurations
espresso
ASE interface for quantum espresso
jasp
python enhancements of ase.calculators.vasp
mast_structopt
ASE wrapper for running mast_structopt jobs
rutile-OER
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
StructOpt
zx-dft-course
This includes work done for 06-640 molecular simulation class for the fall 2012 semester
zhongnanxu's Repositories
zhongnanxu/espresso
ASE interface for quantum espresso
zhongnanxu/ase-ddec-jasp
Package that connects density derived electronic charges (DDEC) with VASP calculations to be used in atomic simulation environment (ASE)
zhongnanxu/ase_addons
Contains bulk structures, surface slabs, and convenience functions to use with the atomic simulation environment (ASE)
zhongnanxu/rutile-OER
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
zhongnanxu/Emacs
My Emacs configurations
zhongnanxu/jasp
python enhancements of ase.calculators.vasp
zhongnanxu/mast_structopt
ASE wrapper for running mast_structopt jobs
zhongnanxu/StructOpt
zhongnanxu/zx-dft-course
This includes work done for 06-640 molecular simulation class for the fall 2012 semester