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3d-scattering-transform

agz7

Amons with up to 7 heavy atoms for GDB7 and ZINC

aqml

Amons-based quantum machine learning for quantum chemistry

aqml-data

Quantum chemical reference data accompanying the code aqml

cam-notes

My Cambridge Lecture Notes

cc

Code generator for Coupled Cluster theory

datatools

Small scripts for quickly plotting and munging data from the command line.

gecco-public

public version of our general contraction code project

hmglib

hmglib - Hierarchical matrices on GPU(s) library

horton

Modified horton-2.1.1 supporting python3

hummingqueue

Single tenant distributed scheduling

latex-ocr

pix2tex: Using a ViT to convert images of equations into LaTeX code.

libcint

general GTO integrals for quantum chemistry

psi4

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

pyscf

Python module for quantum chemistry

pyscfad

PySCF with auto-differentiation

qmc4aqml

A small dataset for testing multi-level quantum machine learning models aiming for QMC accuracy

qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

qml

QML: Quantum Machine Learning

quax

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

wick

Symbolic manipulation of operator strings for quantum chemistry

yaehmop

Yet Another extended Hueckel Molecular Orbital Package