quantum-chemistry topic
awesome-python-chemistry
A curated list of Python packages related to chemistry
graphdg
Generative model for molecular distance geometry
molgym
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
pennylane
PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
qml
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
awesome-quantum-software
Curated list of open-source quantum software projects.
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
nwchem
NWChem: Open Source High-Performance Computational Chemistry
torchani
Accurate Neural Network Potential on PyTorch
learnquantum
Repo of resources to help learn about quantum computing.