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

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.

Deep neural networks for density functional theory Hamiltonian.

atomate2 is a library of computational materials science workflows

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

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

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.

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

A Python library for electronic structure pre/post-processing

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

A collection of Neural Network Models for chemistry

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

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

scalable molecular simulation

AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.

Defect structure-searching employing chemically-guided bond distortions