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SMACT
Python package to aid materials design and informaticshybrid-perovskites
DFT optimised crystal structures of inorganic and hybrid halide perovskitesMacroDensity
Python package to analyse electron density & electrostatic potential gridsCarrierCapture.jl
Julia package to compute trap-assisted electron and hole capture in semiconductorsPhonons
A collection of structures, force constants and phonon data obtained from first-principles calculationsElementEmbeddings
Python package to interact with high-dimensional representations of the chemical elementsASE-Tutorials
Examples of using the Atomic Simulation EnvironmentPyTASER
Python package to simulate differential absorption spectra of crystals from first principlesPDynA
Python package to analyse the structural dynamics of perovskiteskgrid
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculationsworkfunction
Calculate the planar averaged electrostatic potential for the density functional theory code VASP (Version 5 compatible)Crystal_structures
A collection of crystal structures from first-principles simulationsMLFF
A collection of files related to machine learning force fieldsGQCA_alloys
Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)StarryNight
Monte Carlo codes to simulate polar domains in hybrid perovskite solar cellsVMOF
A general forcefield for phonon properties of metal-organic frameworkspolytype
A set of tools and structures for modelling perovskite polytypesSMACT_workflows
Computational experiments using SMACT for materials designhot-carrier-cooling
Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cellsINCAR
A generic INCAR file for the density functional theory package VASPSolar_oxides_data
Supplementary data for the quaternary oxide screeningBTW-FF
A forcefield to describe the structures and properties of metal-organic frameworksWMD-group.github.io
Group websiteDielectric_ML
Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"effectivemasstheory
Calculate simple semiconductor properties from effective mass theory using pythonEris
Monte Carlo codes to simulate cation disorder in kesterite semiconductorsCrystalSpace
Dash app to explore crystal chemical spaceTrapLimitedConversion
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metricpotential_plot
Plotting of pairwise potentials from GULP filesrvo
Rapid volume optimisation (RVO) toolferro_scripts
phononDB
Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/Spiro-OMeTAD-analogues
SPIRO-OMeTAD and twelve methoxy isomers and polymethoxy derivatives; Gaussian run files for Delta SCFoxide_electrostatics
A database of electrostatic calculations performed for binary metal oxides from Li2O to PoO2CZTS-model
Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibriaascii_phonons_data
Animations using https://github.com/ajjackson/ascii-phononsSMASH.jl
First there was POTATO; now we have reconstituted SMASHaims2vasp
A simple bash script to convert FHI-aims geometry.in files to a VASP-compatible formatsulfur-model
Equilibrium modelling of sulfur vapours (S2 - S8)vasp2aims
A Fortran code to convert VASP POSCAR file to FHI-AIMS geometry.innano-In2O3
Nanoclusters of indium oxide (In2O3) generated from a global optimisation proceduremixed_metal_oxide_potentials
Calculate the effective spring constant C6 and BSM values for oxygen in mixed-metal oxides and plot potentialsaims2vectors
Get unit cell vectors (a, b, c, alpha, beta, gamma) from geometry.in fileMOF-Epitaxy
Supplementary data on MOF-oxide interface calculationsgaptap
Gas potentials as a function of Temperature and PresureLove Open Source and this site? Check out how you can help us