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    52 repositories

    • atomate2

      Public
      atomate2 is a library of computational materials science workflows
      automationdftvaspmaterials-sciencehigh-throughput
      Python
      •
      Other
      •107•195•41•39•Updated Mar 11, 2025Mar 11, 2025

    • jobflow

      Public
      jobflow is a library for writing computational workflows.
      workflows
      Python
      •
      Other
      •28•100•23•17•Updated Mar 10, 2025Mar 10, 2025

    • pymatgen-analysis-defects

      Public
      Defect analysis modules for pymatgen
      Python
      •
      Other
      •12•47•1•1•Updated Mar 10, 2025Mar 10, 2025

    • pymatgen

      Public
      Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
      sciencematerialsmaterials-sciencematerials-informaticspython
      Python
      •
      Other
      •885•1.6k•199•37•Updated Mar 10, 2025Mar 10, 2025

    • MPContribs

      Public
      Platform for materials scientists to contribute and disseminate their materials data through Materials Project
      pythondockerflaskdjangowebpackmongodbjupytermarshmallowkongmongoengine
      Jupyter Notebook
      •
      MIT License
      •25•37•22•9•Updated Mar 10, 2025Mar 10, 2025

    • emmet

      Public
      Be a master builder of databases of material properties. Avoid the Kragle.
      Python
      •
      Other
      •70•56•43•16•Updated Mar 10, 2025Mar 10, 2025

    • pymatgen-io-validation

      Public
      Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, with possible future expansion to cover other DFT codes.
      Python
      •
      Other
      •3•13•0•10•Updated Mar 10, 2025Mar 10, 2025

    • pyrho

      Public
      Python
      •
      Other
      •8•39•2•3•Updated Mar 10, 2025Mar 10, 2025

    • maggma

      Public
      Building blocks for scientific data pipelines
      Python
      •
      Other
      •34•39•39•8•Updated Mar 10, 2025Mar 10, 2025

    • api

      Public
      New API client for the Materials Project
      Python
      •
      Other
      •49•129•22•5•Updated Mar 7, 2025Mar 7, 2025

    • crystaltoolkit

      Public
      Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.
      Python
      •
      Other
      •62•165•61•17•Updated Mar 5, 2025Mar 5, 2025

    • custodian

      Public
      A simple, robust and flexible just-in-time job management framework in Python.
      Python
      •
      MIT License
      •111•147•23•6•Updated Mar 3, 2025Mar 3, 2025

    • pymatgen-db

      Public
      Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.
      Python
      •
      MIT License
      •40•50•2•3•Updated Mar 3, 2025Mar 3, 2025

    • public-docs

      Public
      The latest documentation for the Materials Project.
      18•8•0•0•Updated Mar 3, 2025Mar 3, 2025

    • reaction-network

      Public
      Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
      pythonchemistrysimulationreactionsreaction-networkmaterials-science
      Python
      •
      Other
      •21•103•3•0•Updated Feb 4, 2025Feb 4, 2025

    • fireworks

      Public
      The Fireworks Workflow Management Repo.
      Python
      •
      Other
      •189•377•62•14•Updated Jan 22, 2025Jan 22, 2025

    • foundation

      Public
      Ruby
      •
      MIT License
      •6•17•4•6•Updated Jan 13, 2025Jan 13, 2025

    • pymatgen-addon-template

      Public template
      A template for writing add-on namespace packages for pymatgen
      Python
      •2•6•0•1•Updated Jan 6, 2025Jan 6, 2025

    • dash-mp-components

      Public
      Plotly Dash components developed by the Materials Project
      Python
      •
      Other
      •4•26•1•6•Updated Dec 16, 2024Dec 16, 2024

    • mp-react-components

      Public
      A suite of React components for the Materials Project, developed for use in Crystal Toolkit and the Materials Project public website.
      TypeScript
      •9•20•33•12•Updated Dec 9, 2024Dec 9, 2024

    • MPShips

      Public
      app gallery and template for contributed apps
      Python
      •
      MIT License
      •3•0•0•1•Updated Nov 21, 2024Nov 21, 2024

    • pymatgen-analysis-alloys

      Public
      pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing data relevant to these systems.
      Python
      •7•13•3•0•Updated Oct 9, 2024Oct 9, 2024

    • matbench

      Public
      Matbench: Benchmarks for materials science property prediction
      data-sciencebenchmarkchemistryphysicsmachine-learning-algorithmsmaterials-sciencecondensed-mattermachine-learning
      Python
      •
      MIT License
      •49•143•32•19•Updated Aug 20, 2024Aug 20, 2024

    • .github

      Public
      1•3•0•0•Updated Jun 27, 2024Jun 27, 2024

    • mpmorph

      Public
      MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
      Python
      •
      Other
      •34•67•0•1•Updated Feb 28, 2024Feb 28, 2024

    • mongogrant

      Public
      grant username and password credentials for roles on mongo databases via email verification
      pythonmongodbauthenticationpymongoauthorizationdatabase-management
      Python
      •
      Other
      •5•8•2•2•Updated May 22, 2023May 22, 2023

    • status

      Public
      Status page for Materials Project website and services
      MIT License
      •0•1•0•0•Updated Apr 3, 2023Apr 3, 2023

    • workshop

      Public
      The Materials Project Workshop Curriculum
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •129•114•1•8•Updated Mar 1, 2023Mar 1, 2023

    • binder

      Public
      A ready-to-use environment for trying the Materials Project software stack based on the Binder (https://mybinder.org) service.
      Jupyter Notebook
      •2•2•0•0•Updated Aug 31, 2022Aug 31, 2022

    • MPCite

      Public
      Continuous and High-Throughput Allocation of Digital Object Identifiers for Materials Data in the Materials Project
      Jupyter Notebook
      •4•3•1•2•Updated Aug 23, 2022Aug 23, 2022