37 citations · 71 across the 8 of their papers we have counts for
4 papers · 1 filter
Learning a reactive potential for silica-water through uncertainty attribution
Swagata Roy, Johannes P. Dürholt, Thomas S. Asche +2
The reactivity of silicates in an aqueous solution is relevant to various chemistries ranging from silicate minerals in geology, to the C-S-H phase in cement, nanoporous zeolite ca…
On the Quality of Uncertainty Estimates from Neural Network Potential Ensembles
Leonid Kahle, Federico Zipoli
Neural network potentials (NNPs) combine the computational efficiency of classical interatomic potentials with the high accuracy and flexibility of the ab initio methods used to cr…
The solid-state Li-ion conductor LiTaO: A combined computational and experimental study
Leonid Kahle, Xi Cheng, Tobias Binninger +8
We study the oxo-hexametallate LiTaO with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of 0.29 eV a…
Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…