mala

DCT (discrete cosine transform) functions for pytorch

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 with full performance portable GPU support

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

atomate2 is a library of computational materials science workflows

A collection of Nerual Network Models for chemistry

A collection of Fast Fourier Transform algorithms implemented in C++20.

Full public release of large scale and linear scaling DFT code CONQUEST

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Exchange correlation functionals translated from libxc to jax

PySCF on IPU