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allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

atomate

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

chia-blockchain

Chia blockchain python implementation (full node, farmer, harvester, timelord, and wallet)

crystaltoolkit

Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules, including a suite of reusable web components to make your own materials science web apps. Project led by @mkhorton.

custodian

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

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

demorepo

a demo repo for hackathon

espottesmith.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

fireworks

The Fireworks Workflow Management Repo.

flare

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

guacamole

intermol

Conversion tool for molecular simulations

maggma

MongoDB aggregation machine

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.

molclr

Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

mpmorph

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

pymatgen-1

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.

resnap

A code base to train SNAP potentials for Re using machine learning from DFT calculation data

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

workshop

The Materials Project Workshop Curriculum