Repositories list

• mispr

  Public
  A software for automating materials science computations

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

  Python

  •

  MIT License

  •9•33•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 …

  HTML

  •

  MIT License

  •929•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

  •117•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