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avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

bodr

Blue Obelisk Data Repository - your one stop place of element and isotope data.

circuit_notebooks

fitsnap

Software for generating SNAP machine-learning interatomic potentials

homebrew

:beer: The missing package manager for OS X.

metatlas

Metabolomics Atlas Data Generation and ML Work

nwchem

NWChem: Open Source High-Performance Computational Chemistry

nwchem-json

NWChem version that writes out JSON

nwchemoutputtojson

Python files for reading NWChem output and converting to Json

openfermion-psi4

OpenFermion plugin to interface with the electronic structure package Psi4.

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.

summer-school-materials

Summer school and workshop on parallel computing funded by ECP, MolSSI and others - Summer school materials