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

• UpdatedNov 5, 2025
• C++

DCT (discrete cosine transform) functions for pytorch

• UpdatedNov 6, 2022
• Python

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

• UpdatedOct 13, 2025
• Jupyter Notebook

About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications:https://scholar.google.com/citations?user=3w6ej94AAAAJhttps://www.youtube.com/@dr_k_choudhary

• UpdatedAug 25, 2025
• Python

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

• UpdatedNov 8, 2019
• Java

Deep neural networks for density functional theory Hamiltonian.

• UpdatedOct 7, 2024
• Python

atomate2 is a library of computational materials science workflows

• UpdatedNov 3, 2025
• Python

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

• UpdatedNov 4, 2025
• Python

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

• UpdatedMar 20, 2025
• Python

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

• UpdatedNov 5, 2025
• C++

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.

• UpdatedNov 5, 2025
• Python

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

• UpdatedOct 28, 2025
• Python

A Python library for electronic structure pre/post-processing

• UpdatedNov 2, 2025
• Python

A collection of Neural Network Models for chemistry

• UpdatedOct 9, 2025

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

• UpdatedAug 30, 2025
• Swift

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

• UpdatedOct 16, 2025
• Jupyter Notebook

scalable molecular simulation

• UpdatedOct 13, 2025
• Python

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

• UpdatedAug 12, 2025
• Fortran

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

• UpdatedDec 10, 2023
• SourcePawn

Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

• UpdatedAug 12, 2025