A Reusable Library for Second-Order Trust Region Orbital Optimization

Open Orbital Optimizer

Pythonic electronic structure theory.

Manopt, a Matlab toolbox for optimization on manifolds

Python version of the amazing Reaction Mechanism Generator (RMG).

x86-64, ARM, and RVV intrinsics viewer

Circuit IR Compilers and Tools

Interface for invoking PES from Gaussian

A rusty dynamically typed scripting language

LLVM tutorial in Rust language

Density-functional toolkit

Python-based plane wave density functional theory code for educational purposes

Plane wave density functional theory using Julia programming language

plane wave basis set density functional thoery code

⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

The Little Book of Rust Macros (updated fork)

Rayon: A data parallelism library for Rust

CREST - A program for the automated exploration of low-energy molecular chemical space.

C++ Programming Tutorial in Chemistry

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

🧡 Everything is RSSible

RFCs for changes to Rust

A programming framework for agentic AI

A refreshingly simple data-driven game engine built in Rust

Rhai - An embedded scripting language for Rust.

A modern runtime for JavaScript and TypeScript.

A list of embedded scripting languages