Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)

DCT (discrete cosine transform) functions for pytorch

pyiron - an integrated development environment (IDE) for computational materials science.

Noise is an Android wrapper for kissfft, a FFT implementation written in C.

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY

Deep neural networks for density functional theory Hamiltonian.

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

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

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

A Python library for electronic structure pre/post-processing

atomate2 is a library of computational materials science workflows

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

A complete open-source design-for-testing (DFT) Solution

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-friendly yet powerful and fully-customisable manner.

scalable molecular simulation

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

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

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

An updated version of the VASP2WANNIER90v2 interface

A collection of Nerual Network Models for chemistry