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65 repositories

SMACT
Public
Python package to aid materials design and informatics
python machine-learning computational-chemistry
python machine-learning computational-chemistry materials-science materials-informatics materials-screening materials-design
Python
•
MIT License
•32•136•0•0•Updated Jul 24, 2026Jul 24, 2026
PDynA
Public
Python package to analyse the structural dynamics of perovskites
python machine-learning computational-chemistry
python machine-learning computational-chemistry materials-science materials-informatics perovskites
Python
•
MIT License
•5•56•0•1•Updated Jul 20, 2026Jul 20, 2026
WMD-group.github.io
Public
Research group website
Ruby
•2•8•0•2•Updated Jul 16, 2026Jul 16, 2026
ElementEmbeddings
Public
Python package to interact with high-dimensional representations of the chemical elements
python machine-learning computational-chemistry
python machine-learning computational-chemistry materials-design
Python
•
MIT License
•5•52•1•1•Updated Jul 14, 2026Jul 14, 2026
xtaledit
Public
Python package for elemental-substitution-based analysis of structural novelty in AI-generated crystals.
Jupyter Notebook
•0•0•0•0•Updated Jun 22, 2026Jun 22, 2026
xtalmet
Public
Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.
Python
•
MIT License
•1•32•0•0•Updated Jun 22, 2026Jun 22, 2026
TrapLimitedConversion
Public
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
density-functional-theory defects solar-cells
density-functional-theory defects solar-cells materials-design carrier-capture
Python
•
MIT License
•2•6•5•0•Updated Jun 17, 2026Jun 17, 2026
CarrierCapture.py
Public
Python package to compute trap-assisted electron and hole capture in semiconductors
Python
•
MIT License
•0•3•1•1•Updated Apr 23, 2026Apr 23, 2026
CarrierCapture.jl
Public
Julia package to compute trap-assisted electron and hole capture in semiconductors
defects electronic-structure semiconductors
defects electronic-structure semiconductors solar-cells materials-design
Jupyter Notebook
•
MIT License
•26•58•1•1•Updated Apr 23, 2026Apr 23, 2026
Spinel-chemical-space
Public
Data-driven exploration of AB2X4 (X=O, S, Se, Te) spinel chemical space
Jupyter Notebook
•
MIT License
•0•3•0•0•Updated Apr 16, 2026Apr 16, 2026
PlatonicRep
Public
Python
•
MIT License
•1•11•0•0•Updated Mar 9, 2026Mar 9, 2026
CrystalSpace
Public
Dash app to explore crystal chemical space
Python
•
MIT License
•1•6•0•0•Updated Feb 14, 2026Feb 14, 2026
MacroDensity
Public
Python package to analyse electron density & electrostatic potential grids
vasp density-functional-theory semiconductor-physics
vasp density-functional-theory semiconductor-physics electrostatic-potential ionisation-potential workfunction charge-density
Python
•
MIT License
•43•91•0•1•Updated Jan 10, 2026Jan 10, 2026
BTW-FF
Public
A forcefield to describe the structures and properties of metal-organic frameworks
Jupyter Notebook
•
GNU General Public License v2.0
•4•8•0•0•Updated Jan 9, 2026Jan 9, 2026
PyTASER
Public
Python package to simulate differential absorption spectra of crystals from first principles
computational-chemistry semiconductor-physics materials-science
computational-chemistry semiconductor-physics materials-science spectroscopy solar-fuel
Python
•
MIT License
•8•33•1•0•Updated Dec 21, 2025Dec 21, 2025
Chemeleon-Zoo
Public
Menagerie of generative AI models for materials design
MIT License
•0•12•0•0•Updated Nov 11, 2025Nov 11, 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.
1•0•0•0•Updated Jun 18, 2025Jun 18, 2025
skipspecies
Public
Distributed representations of ions, inspired by SkipAtom and Skip-Gram
machine-learning materials-informatics materials-modelling
machine-learning materials-informatics materials-modelling
Python
•
MIT License
•4•5•0•0•Updated Aug 9, 2024Aug 9, 2024
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•25•0•0•Updated Oct 25, 2023Oct 25, 2023
phononDB
Public
Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/
Python
•3•9•0•0•Updated Sep 4, 2023Sep 4, 2023
polytype
Public
A set of tools and structures for modelling perovskite polytypes
defects materials-science perovskite
defects materials-science perovskite polytype stacking-fault
Jupyter Notebook
•
MIT License
•4•13•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
•
Other
•11•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
•8•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
•
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
•
MIT License
•42•3•0•0•Updated Aug 13, 2021Aug 13, 2021
SCPC-Method
Public
15•0•0•0•Updated Mar 1, 2021Mar 1, 2021

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Materials Design Group

All

All

65 repositories

SMACT

PDynA

WMD-group.github.io

ElementEmbeddings

xtaledit

xtalmet

TrapLimitedConversion

CarrierCapture.py

CarrierCapture.jl

Spinel-chemical-space

PlatonicRep

CrystalSpace

MacroDensity

BTW-FF

PyTASER

Chemeleon-Zoo

.github

Evo-ToT-reasoning-prompts

skipspecies

polyhedron_distortion

MLFF

phononDB

polytype

ChalcogenideGrowth

kgrid

unlockNN

Dielectric_ML

tutorials

effmass

SCPC-Method

All

All

Repositories list

65 repositories