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    32 repositories

    • pymatgen-analysis-diffusion

      Public
      This add-on to pymatgen provides tools for analyzing diffusion in materials.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •56•146•8•0•Updated Sep 23, 2026Sep 23, 2026

    • matgl

      Public
      Graph deep learning library for materials
      learninggraphdeep
      learninggraphdeepmaterials-sciencematerials-informatics
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •121•577•3•1•Updated Sep 23, 2026Sep 23, 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
      •970•0•0•12•Updated Sep 19, 2026Sep 19, 2026

    • matcalc

      Public
      A python library for calculating materials properties from the PES
      learningmaterialsmachine
      learningmaterialsmachinepropertiespes
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •36•152•2•3•Updated Sep 9, 2026Sep 9, 2026

    • matpes

      Public
      A foundational potential energy dataset for materials
      aimlmaterials-science
      aimlmaterials-sciencematerials-informaticspesmaterials-design
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •5•60•0•6•Updated Aug 4, 2026Aug 4, 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•85•2•7•Updated Jul 27, 2026Jul 27, 2026

    • maml

      Public
      Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
      machine-learningdeep-learningmaterials-science
      machine-learningdeep-learningmaterials-sciencespectroscopymachine-learning-force-fieldmaterials-discovery
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •98•466•10•1•Updated Jul 27, 2026Jul 27, 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
      •161•291•3•1•Updated Jun 1, 2026Jun 1, 2026

    • python_template

      Public template
      A template repository for setting up new python packages
      Python
      •
      Other
      •0•1•0•1•Updated Jun 1, 2026Jun 1, 2026

    • matml

      Public
      Tools for managing the MatML ecosystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•7•0•1•Updated Jun 1, 2026Jun 1, 2026

    • flamyngo

      Public
      Flask frontend for MongoDB
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •7•15•0•5•Updated Jun 1, 2026Jun 1, 2026

    • nano106

      Public archive
      Course materials for NANO 106 - Crystallography of Materials
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •16•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•67•0•0•Updated Feb 19, 2026Feb 19, 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-learningdeep-learningneural-network
      machine-learningdeep-learningneural-networkgraphmaterials-science
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •77•332•15•0•Updated Apr 7, 2025Apr 7, 2025

    • nano266

      Public archive
      Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
      TeX
      •
      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-learningdeep-learningtensorflow
      machine-learningdeep-learningtensorflowkerasmaterials-sciencegraph-networks
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •163•558•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
      •853•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•103•5•0•Updated Sep 26, 2022Sep 26, 2022

    • mlearn

      Public archive
      Benchmark Suite for Machine Learning Interatomic Potentials for Materials
      learningsciencematerials
      learningsciencematerialschemistrymachinepotentialsinteratomic
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •28•115•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-learningforce-fieldmaterials-science
      machine-learningforce-fieldmaterials-science
      AMPL
      •
      BSD 3-Clause "New" or "Revised" License
      •18•40•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
      anacondamaterials-scienceanaconda-cloud
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6•10•0•0•Updated Sep 8, 2019Sep 8, 2019
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