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 …

The Fireworks Workflow Management Repo.

Phonon code

atomate is a powerful software for computational materials science and contains pre-built workflows.

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

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

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 managemen…

MongoDB aggregation machine

Workflow for Electrolyte Genome Project.

Run OKMC kinetic montecarlo code and compute the diffusion coefficient

create a virtual environment for running FireWorks within Materials Project

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents) using VASP, VASPsol and materialspr…

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.