Foppa, Lucas and Matthias Scheffler: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups.

MPG.PuRe

pre-print

Working Paper

Kokott, Sebastian, Florian Merz, Yi Yao, Christian Carbogno, Mariana Rossi, Ville Havu, Markus Rampp, Matthias Scheffler and Volker Blum: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.

MPG.PuRe

pre-print

2023

Working Paper

Boley, Mario, Felix Luong, Simon Teshuva, Daniel F. Schmidt, Lucas Foppa and Matthias Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.

MPG.PuRe

pre-print

Working Paper

Foppa, Lucas and Matthias Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance.

MPG.PuRe

pre-print

Working Paper

Lu, Shuaihua, Luca M. Ghiringhelli, Christian Carbogno, Jinlan Wang and Matthias Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials.

MPG.PuRe

pre-print

Working Paper

Speckhard, Daniel, Christian Carbogno, Luca M. Ghiringhelli, Sven Lubeck, Matthias Scheffler and Claudia Draxl: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models.

MPG.PuRe

pre-print

2021

Working Paper

Boley, Mario and Matthias Scheffler: Learning Rules for Materials Properties and Functions.

MPG.PuRe

pre-print

2019

Working Paper

Kloppenburg, Jan, Lydia Nemec, Björn Lange, Matthias Scheffler and Volker Blum: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search.

MPG.PuRe

pre-print

Working Paper

Mazheika, Aliaksei, Yanggang Wang, Rosendo Valero, Luca M. Ghiringhelli, Francesc Vines, Francesc Illas, Sergey V. Levchenko and Matthias Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces.

MPG.PuRe

pre-print

2018

Working Paper

Acosta, Carlos Mera, Runhai Ouyang, Adalberto Fazzio, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing.

MPG.PuRe

pre-print

2016

Working Paper

Ghiringhelli, Luca M., Christian Carbogno, Sergey V. Levchenko, Fawzi Roberto Mohamed, Georg Huhs, Martin Lüders, Micael Oliveira and Matthias Scheffler: Towards a Common Format for Computational Materials Science Data.

MPG.PuRe

Full

Working Paper

Nieminen, R.M., S. Bonella, L. Drury, Matthias Scheffler and E. Molinari: Three European Centers of Excellence in Computational Science.

MPG.PuRe

publisher-version