Materials Design Group
Materials Design Group
MacroDensity
Python package to analyse electron density & electrostatic potential grids
CarrierCapture.jl
Julia package to compute trap-assisted electron and hole capture in semiconductors
hybrid-perovskites
DFT optimised crystal structures of inorganic and hybrid halide perovskites
kgrid
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
Phonons
A collection of structures, force constants and phonon data obtained from first-principles calculations
SMACT
Python package to aid materials design and informatics
workfunction
Calculate the planar averaged electrostatic potential for the density functional theory code VASP (Version 5 compatible)
ElementEmbeddings
Python package to interact with high-dimensional representations of the chemical elements
PDynA
Python package to analyse the structural dynamics of perovskites