6 papers · 1 filter
Chemo-mechanical coupling stabilizes mixed solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials
Vasilios Karanikolas, Delwin Perera, Linus Erhard +2
Alloying Ag into Cu(In,Ga)Se has enabled record solar-cell efficiencies (), yet their long-term stability remains in question because initio calculations predict a…
How Realistic are Idealized Copper Surfaces? A Machine Learning Study of Rough Copper-Water Interfaces
Linus C. Erhard, Johannes Schörghuber, Aleix Comas-Vives +1
Copper is a highly promising catalyst for the electrochemical CO reduction reaction (CO2RR) since it is the only pure metal that can form highly added-value products such as et…
Machine-learning interatomic potentials from a users perspective: A comparison of accuracy, speed and data efficiency
Niklas Leimeroth, Linus C. Erhard, Karsten Albe +1
Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulat…
Understanding phase transitions of -quartz under dynamic compression conditions by machine-learning driven atomistic simulations
Linus C. Erhard, Christoph Otzen, Jochen Rohrer +2
Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural tra…
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO
Linus C. Erhard, Daniel Utt, Arne J. Klomp +1
Efficient, reliable and easy-to-use structure recognition of atomic environments is essential for the analysis of atomic scale computer simulations. In this work, we train two neur…
Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning
Linus C. Erhard, Jochen Rohrer, Karsten Albe +1
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond…