#dft (10 Repositories)
Ranked open-source repositories tagged with #dft, scored by pull request acceptance likelihood and maintainer engagement velocity.
42.2%
7.4h
10 repositories tagged #dft
Hello-QM/catgo-LRG
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.
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
RagnarB83/ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
kfrlib/kfr
Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON, RISC-V RVV)
zh217/torch-dct
DCT (discrete cosine transform) functions for pytorch
paramsen/noise
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
mzjb/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
SMTG-Bham/doped
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.
AUCOHL/Fault
A complete open-source design-for-testing (DFT) Solution