Curated list of open-source quantum software projects.

Repository for all summer program related programs

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

An arduino based clock with 1ms accuracy over a year. Time stored in RTC continually updated by GPS module

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

DCF77 RTC Clock

A C++ interface over MPI. Focuses on tried-and-true features and simplicity.

MPI ( Message Passing Interface ) C++ bindings

A high-level C++ interface to the Message Passing Interface. Supported by the Flatiron Institute.

Experimental Explicit Communications API for Kokkos

Distributed View Extension for Kokkos

the python code for calculating the commutator of many body operator

Platform for rapid computation of molecular similarity and integration of custom machine learning models

calculate KH equation from SO-OpenMolcas hdf5 files

Tools for calculating MCD spectra with OpenMolcas

blend molecules!

A randomized algorithm for the compressed MPS MPO product

Quantum Computing Metrics and Benchmarks

Deep Learning Interpretability with Symbolic Regression

A Graph Neural Network for molecular property prediction with four levels of Interpretability.

Publication-quality molecular graphics.

Repo for paper: stochastic tensor contraction for quantum chemistry

Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh

⛅ The right way to check the weather

fast functionalisation of molecules

Fast low-rank updates (LRU) of matrix determinants and pfaffians in JAX