Open Computational Chemistry in C++

Develop AI & Machine Learning Training Materials for users on SDSC Voyager

DSPy: The framework for programming—not prompting—language models

GPU Accelerated Numerical Simulation Utility for Quantum Chemistry

Adaptive sampling algorithms for molecular transitions

Official repository for the Boltz biomolecular interaction models

The architector python package - for 3D metal complex design. C22085

Repository for the CIML 2025 Summer Institute training materials.

C# WPF to automate HCI MemTest

Tutorials and programming exercises for learning Q# and quantum computing

Donostia Natural Orbital Functional Software

A GPU library for high-throughput evaluation of the Boys function

Periodic table, physical constants, and molecule parsing for quantum chemistry.

ORB forcefield models from Orbital Materials

Amateurish molecular electronic structure program.(for linux)

Robust Equilibration Detection

DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can…

sources for the Singular computer algebra system

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

An implementation of the Fast-Multipole Method (works up to 3 levels in a reasonable amount of time),

Modern C++ Programming Course (C++03/11/14/17/20/23/26)

MultiResolution Chemistry

MultiResolution Chemistry