Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

DFTB+ general package for performing fast atomistic simulations

WannierTools: An open-source software package for novel topological materials. Full documentation:

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

Packmol - Initial configurations for molecular dynamics simulations

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before emb…

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Solvation model for the plane wave DFT code VASP.

Tinker: Software Tools for Molecular Design

Atomic interaction potentials based on artificial neural networks

Düsseldorf Advanced Material Simulation Kit (Read-only mirror)

Analysis of quantum chemical interactions in molecules and solids.

ab-initio nonadiabatic molecular dynamics program

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

Open source version of the MuSTEM multislice electron microscopy simulation code, developed at the University of Melbourne.

Modelling of Mycoplasma genitalium

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite

Library for Green’s function based electronic structure theory calculations

Electronegativity equilibration model for atomic partial charges

DFTB+ general package for performing fast atomistic simulations

This program computes the numerical Fourier transform of a spherically symetric function in 3-dimensions, often called the Hankel transform.

Useful scripts for material simulation software & pkgs