A machine learning workflow for calculating the electron-phonon coupling (EPC)

Python code for conducting cluster-correlation expansion simulations of spin qubit dynamics

程序员在家做饭方法指南。Programmer's guide about how to cook at home (Simplified Chinese only).

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

Molecular and crystal electromagnetic properties

Projector-based Embedding implemented in Python

molecular point group symmetry lib

C++ Programming Tutorial in Chemistry

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

TBLIS is a library and framework for performing tensor operations, especially tensor contraction, using efficient native algorithms.

general GTO integrals for quantum chemistry

Python module for quantum chemistry

Brilliantly Advanced General Electronic-structure Library