Materialite: A Python library for developing and linking material processing, structure, property, and performance simulations(LAR-20437-1)

Materialite is a Python library developed for research in integrated computational materials engineering. The library facilitates the integration of computational materials models across the process, structure, property, and performance spaces. Interfaces between the models are handled by a common data structure that tracks pointwise information about a material on a regular three-dimensional grid. State-of-the-art simulation methods are also implemented in the library, with a specific focus on additively manufactured materials and using high-performance computing tools like GPU acceleration. The library is intended to be extensible, such that users can easily implement their own simulation methods and import experimental data.