Martin Friák1, Martin Zelený2,3, Martina Mazalová1, Ivana Miháliková1, Jiří Kamarád4, Jiří Kaštil4, Ilja Turek1, Oldřich Schneeweiss1, Mojmír Šob5,1
1 Institute of Physics of Materials, v.v.i., Czech Academy of Sciences, Žižkova 22, CZ-616 62 Brno, Czech Republic;
2 Institute of Materials Science and Engineering, Faculty of Mechanical Engineering, Brno University of Technology, Technická...
Neural network potentials (NNPs) are becoming increasingly popular in multiple areas of material science and chemistry thanks to their ability to keep ab initio accuracy at the cost of the standard reactive force fields such as ReaxFF [1,2]. However, the vast majority of the studies focused on systems with rather low-dimensional configurational space. This apparent curse of dimensionality...
Atomistic simulations are the most used theoretical methods to study mechanical properties at nano-scale level. However, the most frequently used molecular dynamics (based on Newton mechanics) is limited by the reliability of available interatomic potentials while the much more precise ab initio methods (based on quantum mechanics) can be performed only for relatively small computational cells...
