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.

About 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/@dr_k_choudhary

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

atomate2 is a library of computational materials science workflows

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

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

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

A Python library for electronic structure pre/post-processing

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

A collection of Nerual Network Models for chemistry

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

scalable molecular simulation

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

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

An updated version of the VASP2WANNIER90v2 interface

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Fast Fourier transform in MicroPython's inline ARM Thumb V7 assembler (STM32, RP2350 etc.).

DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.