CASTEP

CASTEP is a computational software tool used by scientists to study the properties of materials at an atomic level. It employs principles of quantum mechanics to predict how atoms in a material behave, interact, and influence properties like strength, conductivity, and reactivity. This allows researchers to simulate and analyze materials without physical experiments, speeding up the development of new materials for electronics, energy, and other applications. Essentially, CASTEP provides a virtual microscope to understand and design materials by calculating their electronic structure and related characteristics with high precision.