Publications of Matthias Scheffler
All genres
Thesis - Master (5)
2021
Thesis - Master
Oehlers, M.: Identifying exceptional data points in materials science using machine learning. Technische Universität Berlin
2016
Thesis - Master
Ahmetcik, E.: Machine Learning of the Stability of Octet Binaries. Technische Universität Berlin
Thesis - Master
Kowalski, H.-H.: First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Technische Universität Berlin
Thesis - Bachelor (1)
2018
Thesis - Bachelor
: Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Technische Universität Berlin
Working Paper (13)
2024
Working Paper
Foppa, L. and M. Scheffler: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups., in press.
Working Paper
Kokott, S., , , C. Carbogno, , , , M. Scheffler and : Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms., in press.
2023
Working Paper
L. Foppa and M. Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery., in press.
, , , ,
Working Paper
Foppa, L. and M. Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance., in press.
Working Paper
L.M. Ghiringhelli, C. Carbogno, and M. Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials., in press.
,
Working Paper
Speckhard, D., C. Carbogno, L.M. Ghiringhelli, , M. Scheffler and : Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models., in press.
2022
Working Paper
M. Scheffler, , , , , , , and : Roadmap on Electronic Structure Codes in the Exascale Era., in press.
, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , 2021
Working Paper
M. Scheffler: Learning Rules for Materials Properties and Functions., in press.
and 2019
Working Paper
Kloppenburg, J., L. Nemec, , M. Scheffler and : The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search., in press.
Working Paper
Mazheika, A., Y. Wang, , L.M. Ghiringhelli, , , S.V. Levchenko and M. Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces., in press.
2018
Working Paper
R. Ouyang, , M. Scheffler, L.M. Ghiringhelli and C. Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing., in press.
, 2016
Working Paper
Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, , , and M. Scheffler: Towards a Common Format for Computational Materials Science Data. (131), 1–16 (2016).
Working Paper
M. Scheffler and : Three European Centers of Excellence in Computational Science. (133), 1–13 (2016).
, , , Issue (1)
2007
Issue
Scheffler, M. and : Focus on Advances in Surface and Interface Science. New Journal of Physics 9 (2007).
Editorial (1)
2023
Editorial
Ghiringhelli, L.M., C. Baldauf, , , C. Carbogno, , , , C. Draxl, , , , , , , , M.-O. Himmer, , , , , , , , B. Regler, , , , , , , , , and M. Scheffler: Shared Metadata for Data-Centric Materials Science. Scientific Data 10, 626 (2023).
Preprint (1)
2024
Preprint
R. Ernstorfer, , L. Foppa, , , , L.M. Ghiringhelli, , , , , , , , , S. Kokott, , , , , , , , , , , , , , , , , , , , , , M. Scheffler, , , , , A. Trunschke, , , , and : Roadmap on Data-Centric Materials Science., in press.
, , , , , , , , ,