Materials Theory and Design Group

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1. Fermi-Surface Fermi-Surface Public

   VASP subtool to draw Fermi-Surface; creates input file for Xcrysden

   Python 37 17

2. Self-Consistent-Quasiharmonic-Approximation-Method Self-Consistent-Quasiharmonic-Approximation-Method Public

   An efficient ab-initio quasiharmonic method for thermodynamic properties of solids

   5 7

3. Job-Scripts Job-Scripts Public

   Scripts for submitting VASP calculations to Quest, Carbon, and Stampede supercomputers.

   Python 5 5

4. phonon_bandplot phonon_bandplot Public

   This script would fix the band ordering problem in phonopy-bandplot.

   Python 5 4

5. VASP-Structural_Descriptors VASP-Structural_Descriptors Public

   Forked from ShinMaterials/VASP-Structural_Descriptors

   Pymatgen-based script to collect structural descriptors from many atomic structures.

   Python 5 3

6. BondValenceGraphs BondValenceGraphs Public

   Basic scripts for constructing bond valence network representations of crystal structures and visualizing them

   Jupyter Notebook 3 2