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

• UpdatedApr 8, 2025
• C++

DCT (discrete cosine transform) functions for pytorch

• UpdatedNov 6, 2022
• Python

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

• UpdatedApr 21, 2025
• Jupyter Notebook

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

• UpdatedMar 6, 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

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

• UpdatedApr 21, 2025
• Python

atomate2 is a library of computational materials science workflows

• UpdatedApr 21, 2025
• Python

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

• UpdatedMar 20, 2025
• Python

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

• UpdatedApr 23, 2025
• Python

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

• UpdatedApr 24, 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.

• UpdatedApr 18, 2025
• Python

A Python library for electronic structure pre/post-processing

• UpdatedApr 15, 2025
• Python

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

• UpdatedNov 2, 2024
• Swift

scalable molecular simulation

• UpdatedApr 8, 2025
• Python

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

• UpdatedApr 19, 2025
• Jupyter Notebook

A collection of Nerual Network Models for chemistry

• UpdatedApr 4, 2025

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

• UpdatedDec 10, 2023
• SourcePawn

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

• UpdatedMar 28, 2025
• Fortran

An updated version of the VASP2WANNIER90v2 interface

• UpdatedSep 19, 2023
• Fortran