dft

DCT (discrete cosine transform) functions for pytorch

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

atomate2 is a library of computational materials science workflows

Deep neural networks for density functional theory Hamiltonian.

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

scalable molecular simulation

Defect structure-searching employing chemically-guided bond distortions

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.

DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

a python package for computing magnetic interaction parameters

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

A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.

Fast Fourier transform in MicroPython's inline ARM Thumb V7 assembler (STM32, RP2350 etc.).

Multi-NILM: Multi Label Non Intrusive Load Monitoring

Band structure unfolding made easy!

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format