There are 54 repositories under quantum-chemistry topic.
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.
The electronic structure package for quantum computers.
Curated list of open-source quantum software projects.
A curated list of Python packages related to chemistry
SchNetPack - Deep Neural Networks for Atomistic Systems
Semiempirical Extended Tight-Binding Program Package
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Directory of Fortran codes on GitHub, arranged by topic
Quantum circuits for simulations of quantum chemistry and materials.
Repo of resources to help learn about quantum computing.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Notebook-integrated tools for molecular simulation and visualization
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.