Repositories list

• mispr

  Public
  A software for automating materials science computations

  pythondatabasemolecular-dynamics+ 4density-functional-theorymaterials-sciencematerials-informaticshigh-throughput-computing

  Python

  •

  MIT License

  •8•34•0•0•Updated Oct 22, 2025Oct 22, 2025

• pymatgen

  Public
  Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

  HTML

  •

  MIT License

  •924•0•0•2•Updated Oct 7, 2025Oct 7, 2025

• mdproptools

  Public
  A Python package for LAMMPS analysis tools

  pythonanalysisdynamics+ 6structuremolecular-dynamicspropertiesensemblelammpsmaterials-science

  Python

  •

  MIT License

  •2•14•0•0•Updated Mar 27, 2025Mar 27, 2025

• custodian

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

  Python

  •

  MIT License

  •115•0•0•0•Updated Apr 23, 2024Apr 23, 2024

• rubicon

  Public
  Workflow for Electrolyte Genome Project.

  Python

  •7•0•0•0•Updated Jul 10, 2019Jul 10, 2019