The electronic structure package for quantum computers.

Quantum circuits for simulations of quantum chemistry and materials.

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

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

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Plugin for OpenFermion which supports circuit compilation using ProjectQ.

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Band structure unfolding made easy!

Python tool to manipulate Gaussian cube files

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".

MESS: Modern Electronic Structure Simulations

VASP Integrated Supporting Environment

A modular electronic structure theory code

Python scripts to postprocess Quantum Espresso calclations.

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

MESS: Modern Electronic Structure Simulations

Post-processing toolkit for electronic structure calculations

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.