BoltzTraP. A code for calculating band-structure dependent quantities. - Georg K. H. Madsen; David J. Singh (Comput. Phys. Commun., 2006)

almaBTE : A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials. - Jesús Carrete; Bjorn Vermeersch; Ankita Katre; Ambroise van Roekeghem; Tao Wang; Georg K. H. Madsen; Natalio Mingo (Comput. Phys. Commun., 2017)

BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. - Georg K. H. Madsen; Jesús Carrete; Matthieu J. Verstraete (Comput. Phys. Commun., 2018)

Vibrational Properties of Metastable Polymorph Structures by Machine Learning. - Fleur Legrain; Ambroise van Roekeghem; Stefano Curtarolo; Jesús Carrete; Georg K. H. Madsen; Natalio Mingo (J. Chem. Inf. Model., 2018)

Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python. - Marco Arrigoni; Georg K. H. Madsen (Comput. Phys. Commun., 2021)

A Differentiable Neural-Network Force Field for Ionic Liquids. - Hadrián Montes-Campos; Jesús Carrete; Sebastian Bichelmaier; Luis M. Varela; Georg K. H. Madsen (J. Chem. Inf. Model., 2022)

Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches. - Ralf Wanzenböck; Florian Buchner; Péter Kovács; Georg K. H. Madsen; Jesús Carrete (Comput. Phys. Commun., 2024)

Spatially Resolved Uncertainties for Machine Learning Potentials. - Esther Heid; Johannes Schörghuber; Ralf Wanzenböck; Georg K. H. Madsen (J. Chem. Inf. Model., 2024)

LoGAN: local generative adversarial network for novel structure prediction. - Péter Kovács; Esther Heid; Jasper De Landsheere; Georg K. H. Madsen (Mach. Learn. Sci. Technol., 2024)

COHESIVM: Combinatorial h+/e- Sample Investigation using Voltaic Measurements. - Maximilian Wolf; Selina Götz; Georg K. H. Madsen; Theodoros Dimopoulos (J. Open Source Softw., 2025)