Most materials, especially metals and ceramics, are crystals. Their atoms are arranged in three-dimensional lattices that ...

Theoretical modelling explores the movement of atoms within a liquid nanodroplet of platinum that is confined inside a defect in a carbon support. The colours represent the mobility of the atoms: ...

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have built a generative AI model that reconstructs the three-dimensional geometry of molecules from the scattered ion ...

Nearly all computer models of molecules and materials are based on density functional theory (DFT) approximations. These methods help efficiently simulate the structure, energy, and properties of ...

Researchers developed a method that gradually adds and removes atoms in simulations, enabling realistic modeling of crystal defects that affect material strength.