Rapid Design of 2D Materials and Interfaces for AI/ML applications with mat3ra-made.

Computational development of 2D materials and interfaces has garnered significant attention due to their potential in applications such as electronics, energy storage, catalysis, and more [1,2]. This presentation introduces mat3ra-made - an open-source Python package, focused on structural design for the rapid generation and optimization of 2D materials and interfaces. We highlight key technical features of the package, including (1) the creation of 2D heterostructures and interfaces from atoms up including layered materials, van der Waals heterostructures, and other interfaces with diverse lattice symmetries; (2) customizable builders, allowing users to define parameters such as lattice mismatches, stacking configurations, and surface terminations; (3) focus on integration with AI/ML frameworks, enabling the automated prediction of key interfacial properties, such as adhesion energies, electronic band alignment, charge transport characteristics, etc. In addition, we will present case studies where the framework has been applied to reproduce 2D materials and interfaces from well-known specific examples. This presentation will demonstrate how the mat3ra-made package can facilitate the high-throughput computational design of 2D materials and interfaces to streamline and accelerate materials R&D.

[1] Shyue Ping Ong, et. al., *Python Materials Genomics (pymatgen) : A Robust, Open-Source Python Library for Materials Analysis.* Computational Materials Science, 2013, 68, 314–319. https://doi.org/10.1016/j.commatsci.2012.10.028

[2] Ask Hjorth Larsen, et. al., The Atomic Simulation Environment—A Python library for working with atoms J. Phys.: Condens. Matter Vol. 29 273002, 2017