Materials Design Group
Research group in computational chemistry & physics led by @aronwalsh at @ImperialCollegeLondon
London
Pinned Repositories
ASE-Tutorials
Examples of using the Atomic Simulation Environment
CarrierCapture.jl
Julia package to compute trap-assisted electron and hole capture in semiconductors
Crystal_structures
A collection of crystal structures from first-principles simulations
ElementEmbeddings
Python package to interact with high-dimensional representations of the chemical elements
hybrid-perovskites
DFT optimised crystal structures of inorganic and hybrid halide perovskites
MacroDensity
Python package to analyse electron density & electrostatic potential grids
PDynA
Python package to analyse the structural dynamics of perovskites
Phonons
A collection of structures, force constants and phonon data obtained from first-principles calculations
PyTASER
Python package to simulate differential absorption spectra of crystals from first principles
SMACT
Python package to aid materials design and informatics
Materials Design Group's Repositories
WMD-group/SMACT
Python package to aid materials design and informatics
WMD-group/MacroDensity
Python package to analyse electron density & electrostatic potential grids
WMD-group/CarrierCapture.jl
Julia package to compute trap-assisted electron and hole capture in semiconductors
WMD-group/Phonons
A collection of structures, force constants and phonon data obtained from first-principles calculations
WMD-group/ElementEmbeddings
Python package to interact with high-dimensional representations of the chemical elements
WMD-group/PDynA
Python package to analyse the structural dynamics of perovskites
WMD-group/Crystal_structures
A collection of crystal structures from first-principles simulations
WMD-group/PyTASER
Python package to simulate differential absorption spectra of crystals from first principles
WMD-group/kgrid
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
WMD-group/MLFF
A collection of files related to machine learning force fields
WMD-group/GQCA_alloys
Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)
WMD-group/VMOF
A general forcefield for phonon properties of metal-organic frameworks
WMD-group/polytype
A set of tools and structures for modelling perovskite polytypes
WMD-group/SMACT_workflows
Computational experiments using SMACT for materials design
WMD-group/Dielectric_ML
Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"
WMD-group/WMD-group.github.io
Group website
WMD-group/TrapLimitedConversion
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
WMD-group/CrystalSpace
Dash app to explore crystal chemical space
WMD-group/ferro_scripts
WMD-group/skipspecies
Distributed representations of ions, inspired by SkipAtom and Skip-Gram
WMD-group/phononDB
Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/
WMD-group/effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
WMD-group/polyhedron_distortion
WMD-group/tutorials
WMD-group/unlockNN
A Python package for adding uncertainties to neural network models of chemical systems.
WMD-group/.github
WMD-group/ChalcogenideGrowth
Thermodynamic modelling of chalcogenides phase equilibria
WMD-group/redox_descriptors
Repository to accompany publication on Rapid Simulations of Electrostatic and Electronic Contributions to Anion Redox
WMD-group/SCPC-Method
WMD-group/sumo
Heavyweight plotting tools for ab initio calculations