Materials Studio

BIOVIA Materials Studio is an integrated software suite for molecular modeling and materials simulation provided by the BIOVIA division of Dassault Systèmes. It supports a wide range of computational methods, including first-principles calculations (DFT), molecular dynamics (MD), and coarse-grained simulations, allowing for intuitive operation via a graphical user interface, thereby enhancing efficiency in research and development in materials science and chemistry. High-precision calculation engines such as CASTEP and DMol3 enable the analysis of electronic structures and reaction properties of solids and molecules, while classical molecular dynamics simulations with Forcite can predict the macroscopic behavior of polymers and inorganic materials. The suite also includes Reflex, an X-ray diffraction analysis module, which is useful for comparing experimental data and identifying structures. With a scripting interface based on Python and seamless integration with other BIOVIA products, it automates complex workflows and serves as a comprehensive platform widely utilized for materials design and fundamental research in both industry and academia.