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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 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 1.7k 908

  2. fireworks Public

    The Fireworks Workflow Management Repo.

    Python 392 189

  3. custodian Public

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

    Python 159 112

  4. atomate2 Public

    atomate2 is a library of computational materials science workflows

    Python 225 115

  5. api Public

    New API client for the Materials Project

    Python 137 47

Repositories

Showing 10 of 52 repositories
  • 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 24 11 33 12 Updated Jul 9, 2025
  • emmet Public

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

    Python 60 74 40 20 Updated Jul 9, 2025
  • jobflow Public

    jobflow is a library for writing computational workflows.

    Python 104 29 26 8 Updated Jul 8, 2025
  • public-docs Public

    The latest documentation for the Materials Project.

    9 18 1 0 Updated Jul 7, 2025
  • pymatgen-analysis-defects Public

    Defect analysis modules for pymatgen

    Python 49 13 4 1 Updated Jul 7, 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 50 MIT 40 2 3 Updated Jul 8, 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.

    Python 1,676 908 201 (2 issues need help) 37 Updated Jul 8, 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 175 64 67 (3 issues need help) 18 Updated Jul 7, 2025
  • pymatgen-addon-template Public template

    A template for writing add-on namespace packages for pymatgen

    Python 6 2 0 1 Updated Jul 7, 2025
  • custodian Public

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

    Python 159 MIT 112 25 2 Updated Jul 7, 2025