A many-body extension of the FLARE code.

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

The ultimate Vim configuration (vimrc)

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

Toyota Research Institute X-ray Spectroscopy. Tools for machine learning of XANES.

An open-source Python package for creating fast and accurate interatomic potentials.

Electronic structure calculations using Julia

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.