DFTB+ general package for performing fast atomistic simulations

A Lattice Model with classical phonons under pressure

pyscf-forge is a staging ground for code that may be suitable for pyscf-core

QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry

Python module for quantum chemistry

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

Ab initio quantum chemistry in Rust from scratch

C library for finding and handling crystal symmetries

Python library for quantum circuit rewriting and optimisation using the ZX-calculus

Automatic determination of an energy window for a Wannier calculation

Bayesian Modeling and Probabilistic Programming in Python

DMRGPy is a Python library to compute quasi-one-dimensional spin chains and fermionic systems using matrix product states with DMRG as implemented in ITensor. Most of the computations can be perfor…

LOD2建築物モデル自動生成ツール

Sum of Squares Programming for Julia

Qᴜᴀʟᴛʀᴀɴ is a Python library for expressing and analyzing Fault Tolerant Quantum algorithms.

Nomalizing flows for orbita-free DFT

Tight-binding symmetry analysis using spgrep

Python and Julia in harmony.

GitPython is a python library used to interact with Git repositories.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Fair-Chem ML potentials for molecular dynamics and phonons

Phonon code