Publications of Matthias Scheffler

Lim, B.: Discussion, implementation and demonstration of AI-guided active workflows. Master, Technische Universität, Darmstadt (2021)

Oehlers, M.: Identifying exceptional data points in materials science using machine learning. Master, Technische Universität, Berlin (2021)

Kowalski, H.-H.: First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Master, Technische Universität, Berlin (2016)

Ahmetcik, E.: Machine Learning of the Stability of Octet Binaries. Master, Technische Universität, Berlin (2016)

Müller, P. M.: Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Bachelor, Technische Universität, Berlin (2018)

Bellini, G.; Girgsdies, F.; Koch, G.; Carey, S.; Timpe, O.; Auffermann, G.; Scheffler, M.; Schlögl, R.; Foppa, L.; Trunschke, A.: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI. (2024)

Foppa, L.; Scheffler, M.: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups. (2024)

Kokott, S.; Merz, F.; Yao, Y.; Carbogno, C.; Rossi, M.; Havu, V.; Rampp, M.; Scheffler, M.; Blum, V.: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms. (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C. H.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Purcell, T. A. R.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saalmann, U.; Saxena, A.; Sbailo, L.; Scheffler, M.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Zhao, M.: Roadmap on Data-Centric Materials Science. (2024)

Boley, M.; Luong, F.; Teshuva, S.; Schmidt, D. F.; Foppa, L.; Scheffler, M.: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery. (2023)

Foppa, L.; Scheffler, M.: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance. (2023)

Lu, S.; Ghiringhelli, L. M.; Carbogno, C.; Wang, J.; Scheffler, M.: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials. (2023)

Speckhard, D.; Carbogno, C.; Ghiringhelli, L. M.; Lubeck, S.; Scheffler, M.; Draxl, C.: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models. (2023)

Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M. et al.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gulans, A.; Gygi, F.; Herbert, J. M.; Kokott, S.; Kühne, T. D.; Liou, K.-H.; Miyazaki, T.; Motamarri, P.; Nakata, A.; Pask, J. E.; Plessl, C.; Ratcliff, L. E.; Richard, R. M.; Rossi, M.; Schade, R.; Scheffler, M.; Schütt, O.; Suryanarayana, P.; Torrent, M.; Truflandier, L.; Windus, T. L.; Xu, Q.; Yu, V. W. -.; Perez, D.: Roadmap on Electronic Structure Codes in the Exascale Era. (2022)

Boley, M.; Scheffler, M.: Learning Rules for Materials Properties and Functions. (2021)

Mazheika, A.; Wang, Y.; Valero, R.; Ghiringhelli, L. M.; Vines, F.; Illas, F.; Levchenko, S. V.; Scheffler, M.: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces. (2019)

Kloppenburg, J.; Nemec, L.; Lange, B.; Scheffler, M.; Blum, V.: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search. (2019)

Acosta, C. M.; Ouyang, R.; Fazzio, A.; Scheffler, M.; Ghiringhelli, L. M.; Carbogno, C.: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. (2018)

Nieminen, R. M.; Bonella, S.; Drury, L.; Scheffler, M.; Molinari, E.: Three European Centers of Excellence in Computational Science. Psi-k Scientific Highlight Of The Month (133) pp. 1 - 13 (2016), 13 pp.

Ghiringhelli, L. M.; Carbogno, C.; Levchenko, S. V.; Mohamed, F. R.; Huhs, G.; Lüders, M.; Oliveira, M.; Scheffler, M.: Towards a Common Format for Computational Materials Science Data. Psi-k Scientific Highlight Of The Month (131) pp. 1 - 16 (2016), 16 pp.