zbwang

randSpg

C++ functions for generating random crystals that have certain spacegroups.

supercell-core

Package for investigation of mulitlayer 2D heterostructures' lattices (Work in progress!)

atomate

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

awesome-machine-learning

A curated list of awesome Machine Learning frameworks, libraries and software.

custodian

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

Electrochemical-barrier

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

fireworks

The Fireworks Workflow Management Repo.

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

nano266

Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

pymatgen

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.