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aims2vasp

A simple bash script to convert FHI-aims geometry.in files to a VASP-compatible format

aims2vectors

Get unit cell vectors (a, b, c, alpha, beta, gamma) from geometry.in file

ascii_phonons_data

Animations using https://github.com/ajjackson/ascii-phonons

ase-tutorials

Examples of using the Atomic Simulation Environment

btw-ff

A forcefield to describe the structures and properties of metal-organic frameworks

carriercapture.jl

Julia package to compute trap-assisted electron and hole capture in semiconductors

chalcogenidegrowth

Thermodynamic modelling of chalcogenides phase equilibria

crystal_structures

A collection of crystal structures from first-principles simulations

crystalspace

Dash app to explore crystal chemical space

czts-model

Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibria

dielectric_mixture

A python script for the calculation of the effective dielectric constant for a mixture of two phases

dielectric_ml

Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"

effectivemasstheory

Calculate simple semiconductor properties from effective mass theory using python

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

elementembeddings

Python package to interact with high-dimensional representations of the chemical elements

eris

Monte Carlo codes to simulate cation disorder in kesterite semiconductors

ferro_scripts

gaptap

Gas potentials as a function of Temperature and Presure

gqca_alloys

Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)

hot-carrier-cooling

Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

incar

A generic INCAR file for the density functional theory package VASP

ios_smact

SMACT app for outreach

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

macrodensity

Python package to analyse electron density & electrostatic potential grids

mixed_metal_oxide_potentials

Calculate the effective spring constant C6 and BSM values for oxygen in mixed-metal oxides and plot potentials

mlff

A collection of files related to machine learning force fields

mof-epitaxy

Supplementary data on MOF-oxide interface calculations

nano-in2o3

Nanoclusters of indium oxide (In2O3) generated from a global optimisation procedure