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    • matgl

      Public
      Graph deep learning library for materials
      Python
      BSD 3-Clause "New" or "Revised" License
      11254522Updated May 20, 2026May 20, 2026
    • matcalc

      Public
      A python library for calculating materials properties from the PES
      Python
      BSD 3-Clause "New" or "Revised" License
      3514201Updated May 20, 2026May 20, 2026
    • matpes

      Public
      A foundational potential energy dataset for materials
      Jupyter Notebook
      BSD 3-Clause "New" or "Revised" License
      55603Updated May 19, 2026May 19, 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
      9520020Updated May 19, 2026May 19, 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
      508413Updated May 18, 2026May 18, 2026
    • maml

      Public
      Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
      Jupyter Notebook
      BSD 3-Clause "New" or "Revised" License
      98456101Updated May 13, 2026May 13, 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
      15628331Updated May 4, 2026May 4, 2026
    • python_template

      Public template
      A template repository for setting up new python packages
      Python
      Other
      0101Updated May 4, 2026May 4, 2026
    • This add-on to pymatgen provides tools for analyzing diffusion in materials.
      Python
      BSD 3-Clause "New" or "Revised" License
      5714083Updated May 4, 2026May 4, 2026
    • matml

      Public
      Tools for managing the MatML ecosystem
      Python
      BSD 3-Clause "New" or "Revised" License
      2701Updated May 4, 2026May 4, 2026
    • flamyngo

      Public
      Flask frontend for MongoDB
      Python
      BSD 3-Clause "New" or "Revised" License
      71505Updated May 4, 2026May 4, 2026
    • nano106

      Public archive
      Course materials for NANO 106 - Crystallography of Materials
      Jupyter Notebook
      BSD 3-Clause "New" or "Revised" License
      143600Updated Feb 19, 2026Feb 19, 2026
    • miworkshop

      Public archive
      Jupyter Notebook
      BSD 3-Clause "New" or "Revised" License
      1000Updated Feb 19, 2026Feb 19, 2026
    • nano281

      Public archive
      Data Science for Materials Science
      Jupyter Notebook
      BSD 3-Clause "New" or "Revised" License
      296700Updated Feb 19, 2026Feb 19, 2026
    • A conda-smithy repository for matgl.
      BSD 3-Clause "New" or "Revised" License
      3000Updated Jan 27, 2026Jan 27, 2026
    • .github

      Public
      0000Updated 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.
      Python
      BSD 3-Clause "New" or "Revised" License
      74327150Updated 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
      222200Updated Nov 13, 2024Nov 13, 2024
    • matgenie

      Public
      Web interface to pymatgen
      Python
      1602Updated 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
      73313Updated May 1, 2023May 1, 2023
    • megnet

      Public archive
      Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
      Jupyter Notebook
      BSD 3-Clause "New" or "Revised" License
      164555174Updated Apr 27, 2023Apr 27, 2023
    • Jupyter Notebook
      BSD 3-Clause "New" or "Revised" License
      1001Updated Mar 25, 2023Mar 25, 2023
    • Dash repo of user contributed docsets
      Python
      853002Updated Mar 4, 2023Mar 4, 2023
    • CSS
      0000Updated 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
      3010250Updated Sep 26, 2022Sep 26, 2022
    • mlearn

      Public archive
      Benchmark Suite for Machine Learning Interatomic Potentials for Materials
      Python
      BSD 3-Clause "New" or "Revised" License
      2711301Updated Feb 22, 2022Feb 22, 2022
    • 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
      71210Updated Oct 1, 2020Oct 1, 2020
    • snap

      Public archive
      Repository for spectral neighbor analysis potential (SNAP) model development.
      AMPL
      BSD 3-Clause "New" or "Revised" License
      184010Updated 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
      91800Updated May 5, 2020May 5, 2020
    • materials.sh
      Python
      BSD 3-Clause "New" or "Revised" License
      61000Updated Sep 8, 2019Sep 8, 2019
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