Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
Summary of Fu et al.'s 2025 paper that bridges the gap between test-set accuracy and downstream task performance for MLIPs by proposing energy …
Materials-Science
4 posts tagged with materials-science.
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
Summary of Daw and Baskes's 1984 paper that introduces the Embedded-Atom Method (EAM), a semi-empirical, many-body potential that became a cornerstone …
Processes of Adsorption and Diffusion on Solid Surfaces
Summary of Lennard-Jones's 1932 paper introducing a potential energy surface model to unify physical and chemical adsorption, explaining the concept …
LAMMPS Adatom Diffusion Series
Molecular dynamics simulations studying atomic diffusion on metal surfaces, designed to generate high-quality trajectory data for machine learning …