49 citations · 113 across the 6 of their papers we have counts for
7 papers
RuNNer 2.0: A Software Suite for High-Dimensional Neural Network Potentials
Alexander L. M. Knoll, Moritz R. Schäfer, K. Nikolas Lausch +11
We present RuNNer 2.0, the "Ruhr University Neural Network energy representation", a highly optimized software suite for training and evaluating high-dimensional neural network pot…
Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
Emir Kocer, Andreas Singraber, Jonas A. Finkler +4
Machine learning potentials (MLP) allow to perform large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations provided that the se…
Machine learning potentials for redox chemistry in solution
Emir Kocer, Redouan El Haouari, Christoph Dellago +1
Machine learning potentials (MLPs) represent atomic interactions with quantum mechanical accuracy offering an efficient tool for atomistic simulations in many fields of science. Ho…
Neural Network Potentials: A Concise Overview of Methods
Emir Kocer, Tsz Wai Ko, Jörg Behler
In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of sy…
An assessment of the structural resolution of various fingerprints commonly used in machine learning
Behnam Parsaeifard, Deb Sankar De, Anders S. Christensen +6
Atomic environment fingerprints are widely used in computational materials science, from machine learning potentials to the quantification of similarities between atomic configurat…
Continuous and Optimally Complete Description of Chemical Environments Using Spherical Bessel Descriptors
Emir Kocer, Jeremy K. Mason, Hakan Erturk
Recently, machine learning potentials have been advanced as candidates to combine the high-accuracy of quantum mechanical simulations with the speed of classical interatomic potent…
A Novel Approach to Describe Chemical Environments in High Dimensional Neural Network Potentials
Emir Kocer, Jeremy K. Mason, Hakan Erturk
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system…