Publications of Matous Mrovec

Bienvenu, B.; Todorova, M.; Neugebauer, J.; Raabe, D.; Mrovec, M.; Lysogorskiy, Y.; Drautz, R.: Development of an atomic cluster expansion potential for iron and its oxides. npj Computational Materials 11 (1), 81 (2025)

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)

Liang, Y.; Mrovec, M.; Lysogorskiy, Y.; Vega-Paredes, M.; Scheu, C.; Drautz, R.: Atomic cluster expansion for Pt–Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research 38, pp. 5125 - 5135 (2023)

Starikov, S.; Smirnova, D.; Pradhan, T.; Gordeev, I.; Drautz, R.; Mrovec, M.: Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe–Cr–H ternary system. Physical Review Materials 6 (4), 043604 (2022)

Möller, J. J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.: 110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)

Di Stefano, D.; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.: First-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)