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    31 repositories

    • matcalc

      Public
      A python library for calculating materials properties from the PES
      learningmaterialsmachinepropertiespes
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •25•110•3•1•Updated Aug 8, 2025Aug 8, 2025

    • matgl

      Public
      Graph deep learning library for materials
      learninggraphdeepmaterials-sciencematerials-informatics
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •83•402•2•2•Updated Aug 7, 2025Aug 7, 2025

    • flamyngo

      Public
      Flask frontend for MongoDB
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •7•15•0•3•Updated Aug 7, 2025Aug 7, 2025

    • python_template

      Public template
      A template repository for setting up new python packages
      Python
      •
      Other
      •0•1•0•1•Updated Aug 4, 2025Aug 4, 2025

    • 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•123•9•3•Updated Aug 4, 2025Aug 4, 2025

    • nano281

      Public
      Data Science for Materials Science
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •28•64•0•7•Updated Aug 4, 2025Aug 4, 2025

    • matpes

      Public
      A foundational potential energy dataset for materials
      aimlmaterials-sciencematerials-informaticspesmaterials-design
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •4•39•0•2•Updated Aug 4, 2025Aug 4, 2025

    • monty

      Public
      This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
      Python
      •
      MIT License
      •49•82•4•6•Updated Aug 4, 2025Aug 4, 2025

    • matml

      Public
      Tools for managing the MatML ecosystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•6•0•1•Updated Aug 4, 2025Aug 4, 2025

    • 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
      •155•257•3•1•Updated Aug 4, 2025Aug 4, 2025

    • maml

      Public
      Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
      machine-learningdeep-learningmaterials-sciencespectroscopymachine-learning-force-fieldmaterials-discovery
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •88•425•9•2•Updated Aug 4, 2025Aug 4, 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-learningneural-networkgraphmaterials-sciencedeep-learning
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •69•293•15•0•Updated Apr 7, 2025Apr 7, 2025

    • .github

      Public
      0•0•0•0•Updated Mar 31, 2025Mar 31, 2025

    • nano266

      Public
      Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
      TeX
      •
      BSD 3-Clause "New" or "Revised" License
      •21•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

    • miworkshop

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•1•Updated Feb 21, 2024Feb 21, 2024

    • garnetdnn

      Public
      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•32•1•3•Updated May 1, 2023May 1, 2023

    • megnet

      Public archive
      Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
      machine-learningdeep-learningtensorflowkerasmaterials-sciencegraph-networks
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •156•538•17•4•Updated Apr 27, 2023Apr 27, 2023

    • materialsvirtuallab.github.io

      Public
      A guide to the Materials Virtual Lab
      TeX
      •2•6•0•1•Updated Apr 12, 2023Apr 12, 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
      •859•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
      •
      MIT License
      •30•102•5•0•Updated Sep 26, 2022Sep 26, 2022

    • nano106

      Public
      Course materials for NANO 106 - Crystallography of Materials
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •13•35•0•1•Updated Jun 21, 2022Jun 21, 2022

    • mlearn

      Public archive
      Benchmark Suite for Machine Learning Interatomic Potentials for Materials
      learningsciencematerialschemistrymachinepotentialsinteratomic
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •26•108•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-learningmaterials-scienceforce-field
      AMPL
      •
      BSD 3-Clause "New" or "Revised" License
      •19•36•1•0•Updated Jun 30, 2020Jun 30, 2020

    • veidt

      Public archive
      Veidt is a deep learning library for materials science.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •9•18•0•0•Updated May 5, 2020May 5, 2020

    • materials.sh

      Public
      materials.sh
      anacondamaterials-scienceanaconda-cloud
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6•10•0•0•Updated Sep 8, 2019Sep 8, 2019

    • ceng114

      Public
      Repository for CENG114 Probability and Statistics for Engineers
      Jupyter Notebook
      •
      BSD 2-Clause "Simplified" License
      •1•4•0•0•Updated Aug 23, 2019Aug 23, 2019