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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.

Pinned Loading

  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 2k 970

  2. fireworks fireworks Public

    The Fireworks Workflow Management Repo.

    Python 426 195

  3. custodian custodian Public

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

    Python 188 118

  4. atomate2 atomate2 Public

    atomate2 is a library of computational materials science workflows

    Python 351 159

  5. api api Public

    New API client for the Materials Project

    Python 179 55

Repositories

Showing 10 of 56 repositories
  • 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 204 68 60 (3 issues need help) 16 Updated Sep 29, 2026
  • custodian Public

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

    materialsproject/custodian's past year of commit activity
    Python 188 MIT 118 23 4 Updated Sep 29, 2026
  • pymatgen-analysis-defects Public

    Defect analysis modules for pymatgen

    materialsproject/pymatgen-analysis-defects's past year of commit activity
    Python 67 18 1 5 Updated Sep 28, 2026
  • MPContribs Public

    Platform for materials scientists to contribute and disseminate their materials data through Materials Project

    materialsproject/MPContribs's past year of commit activity
    Python 42 MIT 29 19 13 Updated Sep 28, 2026
  • atomate2 Public

    atomate2 is a library of computational materials science workflows

    materialsproject/atomate2's past year of commit activity
    Python 351 159 41 13 Updated Sep 28, 2026
  • pyrho Public
    materialsproject/pyrho's past year of commit activity
    Python 43 10 3 4 Updated Sep 28, 2026
  • maggma Public

    Building blocks for scientific data pipelines

    materialsproject/maggma's past year of commit activity
    Python 44 36 34 8 Updated Sep 27, 2026
  • emmet Public

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

    materialsproject/emmet's past year of commit activity
    Python 71 86 13 7 Updated Sep 25, 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 structure codes. It powers the Materials Project.

    materialsproject/pymatgen's past year of commit activity
    Python 1,981 970 125 3 Updated Sep 23, 2026
  • pymatgen-core Public

    Pymatgen Core

    materialsproject/pymatgen-core's past year of commit activity
    HTML 29 44 3 2 Updated Sep 23, 2026