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.

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

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.

The objective of this package is the automatization of input creation for the main DFT softwares and connected tools (currently QuantumEspresso, Wannier90, TB2J, WannierTools and SpinW) including automatization of the batch files of your clusters. A tool that provides a workflow with easy access, efficiency and error avoidance for users of DFT.

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

VASP pre- and post- processing system by python

Python tools for automating routine tasks encountered when running quantum chemistry computations.

A collection of Nerual Network Models for chemistry

A set of four quantum espresso simulation configurations to solve for various material/chemical properties.

This is a mirror. Please check our main website on gitlab.

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

a python package for computing magnetic interaction parameters

Deep neural networks for density functional theory Hamiltonian.

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

All in one place to find various pseudopotentials.

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

Toolkit for Data Science & Statistics

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.