Materials Design Group

All

59 repositories

WMD-group.github.io
Public
Group website
Ruby
•2•8•0•1•Updated Sep 17, 2025Sep 17, 2025
ElementEmbeddings
Public
Python package to interact with high-dimensional representations of the chemical elements
python machine-learning computational-chemistry materials-design
Python
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MIT License
•4•44•5•2•Updated Sep 15, 2025Sep 15, 2025
SMACT
Public
Python package to aid materials design and informatics
python machine-learning computational-chemistry materials-science materials-informatics materials-screening materials-design
Python
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MIT License
•28•121•1•12•Updated Sep 2, 2025Sep 2, 2025
PDynA
Public
Python package to analyse the structural dynamics of perovskites
python machine-learning computational-chemistry materials-science materials-informatics perovskites
Python
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MIT License
•4•44•0•1•Updated Aug 20, 2025Aug 20, 2025
PyTASER
Public
Python package to simulate differential absorption spectra of crystals from first principles
computational-chemistry semiconductor-physics materials-science spectroscopy solar-fuel
Python
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MIT License
•6•31•1•0•Updated Aug 5, 2025Aug 5, 2025
CarrierCapture.jl
Public
Julia package to compute trap-assisted electron and hole capture in semiconductors
defects electronic-structure semiconductors solar-cells materials-design
Jupyter Notebook
•
MIT License
•24•56•2•0•Updated Aug 2, 2025Aug 2, 2025
.github
Public
MIT License
•0•0•0•0•Updated Jul 31, 2025Jul 31, 2025
Evo-ToT-reasoning-prompts
Public
The guidance of using evolutionary tree-of-thought to guide the scientifc hypotheses generation using various LLMs.
2•0•0•0•Updated Jun 18, 2025Jun 18, 2025
TrapLimitedConversion
Public
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
density-functional-theory defects solar-cells materials-design carrier-capture
Python
•
MIT License
•2•6•5•0•Updated Feb 22, 2025Feb 22, 2025
BTW-FF
Public
A forcefield to describe the structures and properties of metal-organic frameworks
Fortran
•
GNU General Public License v2.0
•4•8•0•0•Updated Feb 18, 2025Feb 18, 2025
skipspecies
Public
Distributed representations of ions, inspired by SkipAtom and Skip-Gram
machine-learning materials-informatics materials-modelling
Python
•
MIT License
•4•5•0•0•Updated Aug 9, 2024Aug 9, 2024
CrystalSpace
Public
Dash app to explore crystal chemical space
Python
•
MIT License
•1•6•0•0•Updated Apr 16, 2024Apr 16, 2024
MacroDensity
Public
Python package to analyse electron density & electrostatic potential grids
vasp density-functional-theory semiconductor-physics electrostatic-potential ionisation-potential workfunction charge-density
Python
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MIT License
•45•87•5•0•Updated Dec 25, 2023Dec 25, 2023
polyhedron_distortion
Public
Python
•
MIT License
•5•1•0•0•Updated Nov 18, 2023Nov 18, 2023
MLFF
Public
A collection of files related to machine learning force fields
MIT License
•7•21•0•0•Updated Oct 25, 2023Oct 25, 2023
phononDB
Public
Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/
Python
•2•8•0•0•Updated Sep 4, 2023Sep 4, 2023
polytype
Public
A set of tools and structures for modelling perovskite polytypes
defects materials-science perovskite polytype stacking-fault
Jupyter Notebook
•
MIT License
•4•12•0•0•Updated Jun 18, 2023Jun 18, 2023
ChalcogenideGrowth
Public
Thermodynamic modelling of chalcogenides phase equilibria
Jupyter Notebook
•
GNU General Public License v3.0
•7•0•0•0•Updated Apr 3, 2023Apr 3, 2023
kgrid
Public
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
Python
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Other
•10•23•2•0•Updated Nov 8, 2022Nov 8, 2022
unlockNN
Public
A Python package for adding uncertainties to neural network models of chemical systems.
PureBasic
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MIT License
•7•2•0•0•Updated Jul 5, 2022Jul 5, 2022
Dielectric_ML
Public
Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"
Jupyter Notebook
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MIT License
•5•8•0•0•Updated Feb 7, 2022Feb 7, 2022
tutorials
Public
Jupyter Notebook
•2•1•0•0•Updated Jan 14, 2022Jan 14, 2022
effmass
Public
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
Jupyter Notebook
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MIT License
•41•3•0•0•Updated Aug 13, 2021Aug 13, 2021
SCPC-Method
Public
14•0•0•0•Updated Mar 1, 2021Mar 1, 2021
VMOF
Public
A general forcefield for phonon properties of metal-organic frameworks
GNU General Public License v3.0
•0•13•0•0•Updated Sep 13, 2020Sep 13, 2020
Phonons
Public
A collection of structures, force constants and phonon data obtained from first-principles calculations
Jupyter Notebook
•25•40•0•0•Updated Sep 13, 2020Sep 13, 2020
SMACT_workflows
Public
Computational experiments using SMACT for materials design
machine-learning materials-science materials-informatics materials-screening materials-design
Jupyter Notebook
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MIT License
•0•11•0•0•Updated Jul 3, 2020Jul 3, 2020
redox_descriptors
Public
Repository to accompany publication on Rapid Simulations of Electrostatic and Electronic Contributions to Anion Redox
Jupyter Notebook
•1•0•0•0•Updated Apr 16, 2020Apr 16, 2020
Crystal_structures
Public
A collection of crystal structures from first-principles simulations
Other
•35•35•1•0•Updated Apr 9, 2020Apr 9, 2020
sumo
Public
Heavyweight plotting tools for ab initio calculations
Python
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MIT License
•86•0•0•0•Updated Mar 10, 2020Mar 10, 2020