H2Lib public repository

H2Opus: a performance-oriented library for hierarchical matrices

Official NetHack Git Repository

NWChem: Open Source High-Performance Computational Chemistry

A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

A curated list of awesome quantum computing learning and developing resources.

DOOM Open Source Release

Finite element methods for electronic structure calculations on small systems

Computational Crystallography Toolbox

General Relativistic Atomic Structure Package

A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.

Basic programs for generating Slater-Koster files for the DFTB-method

Matplotlib styles for scientific plotting

Python module for quantum chemistry

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

DFTB+ general package for performing fast atomistic simulations

Rayon: A data parallelism library for Rust

Pacman wrapper with AUR support

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

A package for atom-typing as well as applying and disseminating forcefields

Lark is a parsing toolkit for Python, built with a focus on ergonomics, performance and modularity.

A curated list of Cheminformatics libraries and software.