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Materials Project

The Materials Project is a multi-institution, multi-national effort to compute the properties of all inorganic materials and provide the data and associated analysis algorithms for every materials researcher free of charge. The ultimate goal of the initiative is to drastically reduce the time needed to invent new materials by focusing costly and time-consuming experiments on compounds that show the most promise computationally.

Software

By computing properties of all known materials, the Materials Project aims to remove guesswork from materials design in a variety of applications. Experimental research can be targeted to the most promising compounds from computational data sets. Researchers will be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aims to accelerate innovation in materials research.

Supercomputing

Supercomputing clusters at national laboratories provide the infrastructure that enables our computations, data, and algorithms to run at unparalleled speed. We principally use the Lawrence Berkeley National Laboratory's NERSC Scientific Computing Center and Computational Research Division, but we are also active with Oak Ridge's OLCF Argonne's ALCF and San Diego's SDSC

Screening

Computational materials science is now powerful enough that it can predict many properties of materials before those materials are ever synthesized in the lab. By scaling materials computations over supercomputing clusters, we have predicted several new battery materials which were made and tested in the lab. Recently, we have also identified new transparent conducting oxides and thermoelectric materials using this approach.

Contributors

The Materials Project thank all users for support and feedback. We are thankful to all our contributors who contribute to our software ecosystem. A complete list of contributors is listed here.

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  1. pymatgen 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 …

    Python 1.8k 924

  2. fireworks fireworks Public

    The Fireworks Workflow Management Repo.

    Python 413 194

  3. custodian custodian Public

    A simple, robust and flexible just-in-time job management framework in Python.

    Python 170 115

  4. atomate2 atomate2 Public

    atomate2 is a library of computational materials science workflows

    Python 260 133

  5. api api Public

    New API client for the Materials Project

    Python 152 51

Repositories

Showing 10 of 54 repositories
  • emmet Public

    Be a master builder of databases of material properties. Avoid the Kragle.

    materialsproject/emmet’s past year of commit activity
    Python 63 78 9 9 Updated Dec 23, 2025
  • atomate2 Public

    atomate2 is a library of computational materials science workflows

    materialsproject/atomate2’s past year of commit activity
    Python 260 133 43 32 Updated Dec 23, 2025
  • api Public

    New API client for the Materials Project

    materialsproject/api’s past year of commit activity
    Python 152 51 23 9 Updated Dec 22, 2025
  • jobflow Public

    jobflow is a library for writing computational workflows.

    materialsproject/jobflow’s past year of commit activity
    Python 116 36 27 12 Updated Dec 22, 2025
  • pymatgen-analysis-defects Public

    Defect analysis modules for pymatgen

    materialsproject/pymatgen-analysis-defects’s past year of commit activity
    Python 61 14 4 1 Updated Dec 22, 2025
  • maggma Public

    Building blocks for scientific data pipelines

    materialsproject/maggma’s past year of commit activity
    Python 43 35 37 14 Updated Dec 22, 2025
  • custodian Public

    A simple, robust and flexible just-in-time job management framework in Python.

    materialsproject/custodian’s past year of commit activity
    Python 170 MIT 115 22 1 Updated Dec 18, 2025
  • public-docs Public

    The latest documentation for the Materials Project.

    materialsproject/public-docs’s past year of commit activity
    12 21 0 0 Updated Dec 17, 2025
  • kong-grant-proxy-oauth Public

    Kong plugin to authenticate against Grant OAuth Proxy Server

    materialsproject/kong-grant-proxy-oauth’s past year of commit activity
    Lua 0 Apache-2.0 1 0 0 Updated Dec 17, 2025
  • crystaltoolkit Public

    Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.

    materialsproject/crystaltoolkit’s past year of commit activity
    Python 185 65 55 (3 issues need help) 12 Updated Dec 17, 2025