pyscf/gpu4pyscf

QUICK: A GPU-enabled ab intio quantum chemistry software package

ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.

Python module for quantum chemistry

Quantum chemistry program executor and IO standardizer (QCSchema).

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Domain specific library for electronic structure calculations

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

A distributed compute and database platform for quantum chemistry.