Software

We try to publish all of our code promptly when publishing new research. If you don’t find the code you’re looking for here, please contact the corresponding authors.

Code used by The Materials Project is hosted at its GitHub organization. Projects include:

• Pymatgen, Python code for materials genomics, for defining core object representations for structures and molecules. Maintained by Prof. Shyue Ping Ong at UC San Diego.
• FireWorks for defining, managing, and executing scientific workflows. Automates calculations over arbitrary computing resources, including those that have a queueing system.
• Jobflow, a library for computational workflows that can leverage FireWorks.
• Custodian, a simple, robust and flexible just-in-time job management framework in Python.
• Atomate, a powerful toolkit with pre-built workflows that uses pymatgen, fireworks, and custodian.
• Atomate2, a next-generation collection of materials science workflows built with pymatgen, custodian, fireworks, and jobflow.
• CrystalToolkit, a framework for building web apps for materials science.
• Emmet, which defines the core models, data pipelines, the API server, and the convenience CLI for the Materials Project database and API.
• mp-api, the API client for the Materials Project.
• Matbench, a collection of benchmarks for machine learning models to predict materials properties

See the licensing terms within each project’s codebase for the requisite legal details.