torch-dct

Vulkan/CUDA/HIP/OpenCL/Level Zero/Metal Fast Fourier Transform library

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

atomate2 is a library of computational materials science workflows

"SOLQ: Segmenting Objects by Learning Queries", SOLQ is an end-to-end instance segmentation framework with Transformer.

A collection of Nerual Network Models for chemistry

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

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

unofficial implementation of DCT-Net: Domain-Calibrated Translation for Portrait

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

PySCF on IPU