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32 repositories

matgl
Public
Graph deep learning library for materials
learning graph deep
learning graph deep materials-science materials-informatics
Python
•
BSD 3-Clause "New" or "Revised" License
•108•528•3•3•Updated Apr 3, 2026Apr 3, 2026
pymatgen
Public
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic stru…
Python
•
Other
•945•0•0•7•Updated Apr 1, 2026Apr 1, 2026
matcalc
Public
A python library for calculating materials properties from the PES
learning materials machine
learning materials machine properties pes
Python
•
BSD 3-Clause "New" or "Revised" License
•35•135•6•8•Updated Apr 1, 2026Apr 1, 2026
monty
Public
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transpare…
Python
•
MIT License
•50•83•2•7•Updated Mar 30, 2026Mar 30, 2026
pymatgen-analysis-diffusion
Public
This add-on to pymatgen provides tools for analyzing diffusion in materials.
Python
•
BSD 3-Clause "New" or "Revised" License
•57•137•8•3•Updated Mar 18, 2026Mar 18, 2026
flamyngo
Public
Flask frontend for MongoDB
Python
•
BSD 3-Clause "New" or "Revised" License
•7•15•0•4•Updated Mar 3, 2026Mar 3, 2026
matml
Public
Tools for managing the MatML ecosystem
Python
•
BSD 3-Clause "New" or "Revised" License
•2•7•0•1•Updated Mar 2, 2026Mar 2, 2026
matpes
Public
A foundational potential energy dataset for materials
ai ml materials-science
ai ml materials-science materials-informatics pes materials-design
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•5•53•0•1•Updated Mar 2, 2026Mar 2, 2026
python_template
Public template
A template repository for setting up new python packages
Python
•
Other
•0•1•0•0•Updated Mar 2, 2026Mar 2, 2026
maml
Public
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
machine-learning deep-learning materials-science
machine-learning deep-learning materials-science spectroscopy machine-learning-force-field materials-discovery
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•96•453•10•2•Updated Mar 2, 2026Mar 2, 2026
nano106
Public archive
Course materials for NANO 106 - Crystallography of Materials
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•14•36•0•0•Updated Feb 19, 2026Feb 19, 2026
miworkshop
Public archive
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•1•0•0•0•Updated Feb 19, 2026Feb 19, 2026
nano281
Public archive
Data Science for Materials Science
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•29•66•0•0•Updated Feb 19, 2026Feb 19, 2026
matgenb
Public
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•156•277•3•1•Updated Feb 2, 2026Feb 2, 2026
matgl-feedstock
Public
A conda-smithy repository for matgl.
BSD 3-Clause "New" or "Revised" License
•3•0•0•0•Updated Jan 27, 2026Jan 27, 2026
.github
Public
0•0•0•0•Updated Dec 1, 2025Dec 1, 2025
m3gnet
Public archive
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
machine-learning deep-learning neural-network
machine-learning deep-learning neural-network graph materials-science
Python
•
BSD 3-Clause "New" or "Revised" License
•74•317•15•0•Updated Apr 7, 2025Apr 7, 2025
nano266
Public archive
Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
TeX
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BSD 3-Clause "New" or "Revised" License
•22•22•0•0•Updated Nov 13, 2024Nov 13, 2024
matgenie
Public
Web interface to pymatgen
Python
•1•6•0•2•Updated Apr 8, 2024Apr 8, 2024
garnetdnn
Public archive
This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals.
Python
•
BSD 3-Clause "New" or "Revised" License
•7•33•1•3•Updated May 1, 2023May 1, 2023
megnet
Public archive
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
machine-learning deep-learning tensorflow
machine-learning deep-learning tensorflow keras materials-science graph-networks
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•163•555•17•4•Updated Apr 27, 2023Apr 27, 2023
maml-apps-rfxas
Public
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•1•0•0•1•Updated Mar 25, 2023Mar 25, 2023
Dash-User-Contributions
Public
Dash repo of user contributed docsets
Python
•852•0•0•2•Updated Mar 4, 2023Mar 4, 2023
crystals.ai
Public
CSS
•0•0•0•0•Updated Dec 13, 2022Dec 13, 2022
pyhull
Public
Pyhull is a Python wrapper to Qhull (http://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram.
C
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MIT License
•30•102•5•0•Updated Sep 26, 2022Sep 26, 2022
mlearn
Public archive
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
learning science materials
learning science materials chemistry machine potentials interatomic
Python
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BSD 3-Clause "New" or "Revised" License
•27•111•0•1•Updated Feb 22, 2022Feb 22, 2022
Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors
Public
Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors…
Jupyter Notebook
•7•12•1•0•Updated Oct 1, 2020Oct 1, 2020
snap
Public archive
Repository for spectral neighbor analysis potential (SNAP) model development.
machine-learning force-field materials-science
machine-learning force-field materials-science
AMPL
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BSD 3-Clause "New" or "Revised" License
•18•38•1•0•Updated Jun 30, 2020Jun 30, 2020
veidt
Public archive
Veidt is a deep learning library for materials science.
Python
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BSD 3-Clause "New" or "Revised" License
•9•18•0•0•Updated May 5, 2020May 5, 2020
materials.sh
Public
materials.sh
anaconda materials-science anaconda-cloud
anaconda materials-science anaconda-cloud
Python
•
BSD 3-Clause "New" or "Revised" License
•6•10•0•0•Updated Sep 8, 2019Sep 8, 2019

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Materialyze.AI

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All

32 repositories

matgl

pymatgen

matcalc

monty

pymatgen-analysis-diffusion

flamyngo

matml

matpes

python_template

maml

nano106

miworkshop

nano281

matgenb

matgl-feedstock

.github

m3gnet

nano266

matgenie

garnetdnn

megnet

maml-apps-rfxas

Dash-User-Contributions

crystals.ai

pyhull

mlearn

Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors

snap

veidt

materials.sh

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Repositories list

32 repositories