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.

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

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

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.

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

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

A collection of Nerual Network Models for chemistry

An updated version of the VASP2WANNIER90v2 interface