236 citations · 1.7k across the 35 of their papers we have counts for
28 papers · 1 filter
Finite-Temperature Thermodynamics of Cu(100) Oxidation: Missing-Row Reconstruction, Defect States, and Order-Disorder Transition from Nested Sampling
Felix Riccius, Karsten Reuter, Hendrik H. Heenen +1
Metal surfaces undergo structural, compositional, and morphological changes in response to their chemical environment. Tuning the surfaces' function and stability for a given appli…
Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Dataset Generation for Training Machine-Learned Interatomic Potentials
Adam Lahouari, Jutta Rogal, Mark E. Tuckerman
Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at m…
Machine learning classification of local environments in molecular crystals
Daisuke Kuroshima, Michael Kilgour, Mark E. Tuckerman +1
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to charac…
Structural transformations driven by local disorder at interfaces
Yanyan Liang, Grisell Díaz Leines, Ralf Drautz +1
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanis…
Geometric Deep Learning for Molecular Crystal Structure Prediction
Michael Kilgour, Jutta Rogal, Mark Tuckerman
We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on…
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in Ni
Grisell Díaz Leines, Angelos Michaelides, Jutta Rogal
Gaining fundamental understanding of crystal nucleation processes in metal alloys is crucial for the development and design of high-performance materials with targeted properties.…