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

The Meson Build System

Reference Implementation for stdBLAS

A Julia package for large-scale tensor computations, with a hint of category theory

An Efficient Framework for Neural Network Quantum States in ab-initio Quantum Chemistry

Lightweight implementation of Krylov subspace techniques in Fortran.

Python library to parse, analyze and visualize Counter-Strike 2 data

A Reusable Library for Second-Order Trust Region Orbital Optimization

An incremental parsing system for programming tools

PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.

Intermolecular many-body expansion with QCArchive integration

This repo is a list of papers that discuss errors in research due to software errors

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

high-performance accurate quantum many-body and quantum chemistry calculations