@WMD-group

Materials Design Group

Research group in computational chemistry & physics at Imperial College London

Pinned repositories

  1. MacroDensity

    Analyse VASP density & potential grids using python

    Jupyter Notebook 27 18

  2. SMACT

    'Semiconducting Materials from Analogy and Chemical Theory' - A python package to aid materials design

    Python 8 1

  3. StarryNight

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

    C 5 10

  4. CZTS-model

    Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibria

    Python 3 1

  5. hot-carrier-cooling

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

    Jupyter Notebook 1 1

  6. Eris

    Monte Carlo codes to simulate cation disorder in kesterite semiconductors

    Jupyter Notebook 1

  • Group website

    HTML 4 Updated Sep 23, 2018
  • Monte Carlo codes to simulate cation disorder in kesterite semiconductors

    Jupyter Notebook 1 Updated Sep 20, 2018
  • 'Semiconducting Materials from Analogy and Chemical Theory' - A python package to aid materials design

    Python 8 1 GPL-3.0 Updated Aug 29, 2018
  • Analyse VASP density & potential grids using python

    Jupyter Notebook 27 18 MIT Updated Aug 10, 2018
  • Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells

    C 5 10 MIT Updated Jul 17, 2018
  • Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells

    Jupyter Notebook 1 1 GPL-3.0 Updated Feb 23, 2018
  • A collection of crystal structures from first-principles simulations

    7 6 Updated Feb 13, 2018
  • Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

    Python 6 4 GPL-3.0 Updated Jan 31, 2018
  • SPIRO-OMeTAD and twelve methoxy isomers and polymethoxy derivatives; Gaussian run files for Delta SCF

    DIGITAL Command Language 2 MIT Updated Oct 14, 2017
  • First there was POTATO; now we have reconstituted SMASH

    Jupyter Notebook 1 Updated Sep 22, 2017
  • Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)

    Python 5 GPL-3.0 Updated Sep 11, 2017
  • Calculate the planar averaged electrostatic potential for the density functional theory code VASP (Version 5 compatible)

    Fortran 13 7 GPL-3.0 Updated Sep 10, 2017
  • A collection of structures, force constants and phonon data obtained from first-principles calculations

    Jupyter Notebook 13 9 Updated Aug 1, 2017
  • DFT optimised crystal structures of inorganic and hybrid halide perovskites

    19 30 GPL-2.0 Updated Apr 4, 2017
  • HTML 2 1 Updated Mar 10, 2017
  • Supplementary data on MOF-oxide interface calculations

    Python 1 Updated Feb 20, 2017
  • A general forcefield for accurate phonon properties of metal-organic frameworks

    4 1 GPL-3.0 Updated Feb 20, 2017
  • Gas potentials as a function of Temperature and Presure

    Python 2 GPL-3.0 Updated Feb 2, 2017
  • Equilibrium modelling of sulfur vapours (S2 - S8)

    Jupyter Notebook 2 GPL-3.0 Updated Dec 9, 2016
  • Computational experiments using SMACT for materials design

    Python 2 1 Updated Sep 10, 2016
  • A generic INCAR file for the density functional theory package VASP

    4 7 Updated Aug 1, 2016
  • A forcefield to describe the structures and properties of metal-organic frameworks

    Fortran 2 4 GPL-2.0 Updated Jul 30, 2016
  • Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibria

    Python 3 1 GPL-3.0 Updated Jul 6, 2016
  • Examples of using the Atomic Simulation Environment

    HTML 6 2 Updated Feb 15, 2016
  • Calculate the effective spring constant C6 and BSM values for oxygen in mixed-metal oxides and plot potentials

    Python 2 1 GPL-3.0 Updated Nov 15, 2015
  • Plotting of pairwise potentials from GULP files

    Python 3 1 Updated Nov 15, 2015
  • A python script for the calculation of the effective dielectric constant for a mixture of two phases

    Python 2 2 Updated Nov 15, 2015
  • A database of electrostatic calculations performed for binary metal oxides from Li2O to PoO2

    2 Updated Nov 15, 2015
  • Nanoclusters of indium oxide (In2O3) generated from a global optimisation procedure

    2 Updated Nov 15, 2015
  • Rapid volume optimisation (RVO) tool

    Python 3 GPL-3.0 Updated Oct 8, 2015