WMD-group/effectivemasstheory
Calculate simple semiconductor properties from effective mass theory using python
Developer Profile
WMD-group
Discovered public repositories for WMD-group in the GitHub catalog.
WMD-group/SMACT
Python package to aid materials design and informatics
WMD-group/mixed_metal_oxide_potentials
Calculate the effective spring constant C6 and BSM values for oxygen in mixed-metal oxides and plot potentials
WMD-group/potential_plot
Plotting of pairwise potentials from GULP files
WMD-group/oxide_electrostatics
A database of electrostatic calculations performed for binary metal oxides from Li2O to PoO2
WMD-group/dielectric_mixture
A python script for the calculation of the effective dielectric constant for a mixture of two phases
WMD-group/MacroDensity
Python package to analyse electron density & electrostatic potential grids
WMD-group/nano-In2O3
Nanoclusters of indium oxide (In2O3) generated from a global optimisation procedure
WMD-group/INCAR
A generic INCAR file for the density functional theory package VASP
WMD-group/aims2vectors
Get unit cell vectors (a, b, c, alpha, beta, gamma) from geometry.in file
WMD-group/kgrid
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
WMD-group/vasp2aims
A Fortran code to convert VASP POSCAR file to FHI-AIMS geometry.in
WMD-group/workfunction
Calculate the planar averaged electrostatic potential for the density functional theory code VASP (Version 5 compatible)
WMD-group/aims2vasp
A simple bash script to convert FHI-aims geometry.in files to a VASP-compatible format