Gold-Standard Chemical Database 138 (GSCDB138)

A repository for quantum chemistry basis sets

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Inspirational Mapping

Efficient And Fully Differentiable Extended Tight-Binding

NVIDIA Math Libraries for the Python Ecosystem

CREST - A program for the automated exploration of low-energy molecular chemical space.

A plugin to use Nvidia GPU in PySCF package

NWChem: Open Source High-Performance Computational Chemistry

PySCF extensions for dispersion calculations

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

Development repository for the Triton language and compiler

CUDA Templates and Python DSLs for High-Performance Linear Algebra

AMD’s C++ library for accelerating tensor primitives

NumPy & SciPy for GPU

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

PyTensor allows you to define, optimize, and efficiently evaluate mathematical expressions involving multi-dimensional arrays.

general GTO integrals for quantum chemistry

Geometry optimization code that includes the TRIC coordinate system

Python module for quantum chemistry

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

An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.