Multiscale simulation and homogenization of materials have become the major
computational technology as well as engineering tools in material modeling and material …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

A graph-based order parameter, based on the topology of the graph itself, is introduced for
the characterization of atomistic structures. The order parameter is universal to any …

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of
metal hydriding, with implications for materials corrosion and hydrogen storage. A key …

Understanding the size-and shape-dependent properties of platinum nanoparticles is critical
for enabling the design of nanoparticle-based applications with optimal and potentially …

We explore the phonon transport properties of defect-laden bilayer PtSTe using equilibrium
molecular dynamics simulations based on a neural-network force field. Defects prove very …

A new graph-based order parameter is introduced for the characterization of atomistic
structures. The order parameter is universal to any material/chemical system, and is …

Predictive modeling of biological phenomena through machine learning has become
indispensable in modern biology, offering unprecedented opportunities to extract valuable …