Discover WMD-group/workfunction Open Source project

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Fortran
License
GNU General Publi...
Created over 11 years ago
Updated almost 7 years ago

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Calculate the planar averaged electrostatic potential for the density functional theory code VASP (Version 5 compatible)

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

MacroDensity

Python package to analyse electron density & electrostatic potential grids

Python

SMACT

Python package to aid materials design and informatics

Python

CarrierCapture.jl

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

Jupyter Notebook

Phonons

A collection of structures, force constants and phonon data obtained from first-principles calculations

Jupyter Notebook

ASE-Tutorials

Examples of using the Atomic Simulation Environment

HTML

ElementEmbeddings

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

Python

PyTASER

Python package to simulate differential absorption spectra of crystals from first principles

Python

PDynA

Python package to analyse the structural dynamics of perovskites

Python

kgrid

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

Python

Crystal_structures

A collection of crystal structures from first-principles simulations

MLFF

A collection of files related to machine learning force fields

GQCA_alloys

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

Python

StarryNight

Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells

VMOF

A general forcefield for phonon properties of metal-organic frameworks

polytype

A set of tools and structures for modelling perovskite polytypes

Jupyter Notebook

SMACT_workflows

Computational experiments using SMACT for materials design

Jupyter Notebook

hot-carrier-cooling

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

Jupyter Notebook

INCAR

A generic INCAR file for the density functional theory package VASP

Solar_oxides_data

Supplementary data for the quaternary oxide screening

Jupyter Notebook

BTW-FF

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

Fortran

WMD-group.github.io

Group website

Ruby

Dielectric_ML

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

Jupyter Notebook

effectivemasstheory

Calculate simple semiconductor properties from effective mass theory using python

Python

Eris

Monte Carlo codes to simulate cation disorder in kesterite semiconductors

Jupyter Notebook

TrapLimitedConversion

Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

Jupyter Notebook

CrystalSpace

Dash app to explore crystal chemical space

Python

potential_plot

Plotting of pairwise potentials from GULP files

Python

rvo

Rapid volume optimisation (RVO) tool

Python

ferro_scripts

Python

phononDB

Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/

Python

Spiro-OMeTAD-analogues

SPIRO-OMeTAD and twelve methoxy isomers and polymethoxy derivatives; Gaussian run files for Delta SCF

DIGITAL Command Language

oxide_electrostatics

A database of electrostatic calculations performed for binary metal oxides from Li2O to PoO2

CZTS-model

Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibria

Python

ascii_phonons_data

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

HTML

SMASH.jl

First there was POTATO; now we have reconstituted SMASH

Jupyter Notebook

dielectric_mixture

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

Python

sulfur-model

Equilibrium modelling of sulfur vapours (S2 - S8)

Jupyter Notebook

vasp2aims

A Fortran code to convert VASP POSCAR file to FHI-AIMS geometry.in

Fortran

nano-In2O3

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

aims2vasp

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

Shell

mixed_metal_oxide_potentials

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

Python

aims2vectors

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

Python

MOF-Epitaxy

Supplementary data on MOF-oxide interface calculations

Python

gaptap

Gas potentials as a function of Temperature and Presure

Python

WMD-group/workfunction

WMD-group

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