Publications from the Materials Informatics group

Janßen, J.; Makarov, E.; Hickel, T.; Shapeev, A. V.; Neugebauer, J.: Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations. npj Computational Materials 10 (1), 263 (2024)

Menon, S.; Lysogorskiy, Y.; Knoll, A. L. M.; Leimeroth, N.; Poul, M.; Qamar, M.; Janssen, J.; Mrovec, M.; Rohrer, J.; Albe, K. et al.; Behler, J.; Drautz, R.; Neugebauer, J.: From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows. npj Computational Materials 10 (1), 261 (2024)