Selected recent publications in computational materials science

Ab-initio and Two-layer Graph Atomic Cluster Expansion (GRACE-2L) Foundational Machine Learning Interatomic Potential Modeling of Wurtzite AlScN and AlBN Piezoelectric Systems for Predicting their Temperature-dependent Electronic Properties in Thin Film Bulk Acoustic Wave Devices

From Atoms to Insight: Visualizing and Analyzing Simulation Data with OVITO

Modeling Defects in Solids with DFT, doped and ShakeNBreak