4 citations · 8 across the 3 of their papers we have counts for
3 papers
k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials
Miroslav Lebeda, Jan Drahokoupil, LudvÃk Löbel +1
In this study, we present a method for selecting an arbitrary number of distinct configurations from a larger data set by applying k-means clustering to atomistic configuration fin…
Lattice Parameters and Bulk Modulus of SrTiMnO Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation
Miroslav Lebeda, Jan Drahokoupil, Stanislav Kamba +4
We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTiMn$_{\mathit{x}}…
Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials
Miroslav Lebeda, Jan Drahokoupil, Veronika MazáÄová +1
Understanding the behavior of light interstitial elements in multicomponent alloys remains challenging due to the complexity of local chemical environments and the high computation…