Projects in Awesome Lists by materialsproject

https://github.com/materialsproject/pymatgen

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.

materials materials-informatics materials-science python science

Last synced: 16 May 2025

https://github.com/materialsproject/fireworks

The Fireworks Workflow Management Repo.

Last synced: 14 May 2025

https://materialsproject.github.io/fireworks/

The Fireworks Workflow Management Repo.

Last synced: 27 Mar 2025

https://github.com/materialsproject/atomate2

atomate2 is a library of computational materials science workflows

automation dft high-throughput materials-science vasp

Last synced: 14 May 2025

https://github.com/materialsproject/custodian

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

Last synced: 15 May 2025

https://github.com/materialsproject/matbench

Matbench: Benchmarks for materials science property prediction

benchmark chemistry condensed-matter data-science machine-learning machine-learning-algorithms materials-science physics

Last synced: 05 Apr 2025

https://github.com/materialsproject/crystaltoolkit

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

Last synced: 05 Apr 2025

https://github.com/materialsproject/workshop

The Materials Project Workshop Curriculum

Last synced: 09 Apr 2025

https://github.com/materialsproject/reaction-network

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).

chemistry materials-science python reaction-network reactions simulation

Last synced: 12 May 2025

https://github.com/materialsproject/api

New API client for the Materials Project

Last synced: 05 Apr 2025

https://github.com/materialsproject/jobflow

jobflow is a library for writing computational workflows.

workflows

Last synced: 16 May 2025

https://github.com/GENESIS-EFRC/reaction-network

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).

chemistry materials-science python reaction-network reactions simulation

Last synced: 03 Feb 2025

https://github.com/materialsproject/mpmorph

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.

Last synced: 27 Apr 2025

https://github.com/materialsproject/emmet

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

Last synced: 15 May 2025

https://github.com/materialsproject/pymatgen-db

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.

Last synced: 04 Apr 2025

https://github.com/materialsproject/pymatgen-analysis-defects

Defect analysis modules for pymatgen

Last synced: 04 Apr 2025

https://github.com/materialsproject/pyrho

Last synced: 05 Apr 2025

https://github.com/materialsproject/MPContribs

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

aws-cloudformation bravado dissemination django docker fargate flasgger flask flask-mongoengine handsontable jupyter kong marshmallow mongodb mongoengine python swagger webpack

Last synced: 04 May 2025

https://github.com/materialsproject/maggma

MongoDB aggregation machine

Last synced: 09 Apr 2025

https://github.com/materialsproject/mpcontribs

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

aws-cloudformation bravado dissemination django docker fargate flasgger flask flask-mongoengine handsontable jupyter kong marshmallow mongodb mongoengine python swagger webpack

Last synced: 05 Apr 2025

https://github.com/materialsproject/dash-mp-components

Plotly Dash components developed by the Materials Project

Last synced: 09 Apr 2025

https://github.com/materialsproject/workshop-2017

Assets for the 2017 Materials Project workshop

Last synced: 27 Apr 2025

https://github.com/materialsproject/foundation

Last synced: 27 Apr 2025

https://github.com/materialsproject/mp-react-components

A suite of React components for the Materials Project, developed for use in Crystal Toolkit and the Materials Project public website.

Last synced: 27 Apr 2025

https://github.com/materialsproject/pymatgen-io-validation

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.

Last synced: 27 Apr 2025

https://github.com/materialsproject/pymatgen-analysis-alloys

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.

Last synced: 27 Apr 2025

https://github.com/materialsproject/workshop-2016

Assets for the Materials Project workshop in Aug 2016

Last synced: 26 Feb 2025

https://github.com/materialsproject/public-docs

The latest documentation for the Materials Project.

Last synced: 26 Feb 2025

https://github.com/materialsproject/rubicon

Workflow for Electrolyte Genome Project.

Last synced: 27 Apr 2025

https://github.com/materialsproject/mongogrant

grant username and password credentials for roles on mongo databases via email verification

authentication authorization database-management mongodb pymongo python

Last synced: 27 Apr 2025