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. 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.

Details

This presentation is part of the American Physical Society's March Meeting 2026.

Abstract

Computational discovery of 2D materials and interfaces continues to grow in importance due to their applications in microelectronics, energy storage, catalysis, and other critical technology areas [1,2]. We hereby introduce open-source software packages — parts of the the “Mat3ra-2D” stack — architected to work together for end-to-end computational design and modeling of real-world structures. Our approach enables (1) the creation of 2D materials and interfaces from atoms up, including layered materials, van der Waals heterostructures, and interfaces with diverse lattice symmetries and stacking; and (2) inclusion of the effects of strain, surface terminations, defects, disorder and perturbations; (3) the creation and execution of first-principles and AI/ML-driven simulation workflows — including structural relaxations, calculation of properties, such as adhesion energies, electronic band alignment, charge transport, etc. We implement our approach in Python packages — "mat3ra-made", "mat3ra-wode" and others — and include a set of interactive use cases to demonstrate how these tools jointly reproduce and analyze known 2D material systems, providing a data-driven reproducible approach to high-throughput computational design and the corresponding AI/ML applications in materials science.

References

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.
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.

Links

https://summit.aps.org/events/MAR-F45/5

Authors

• Timur Bazhirov
• Vsevolod (Seth) Biryukov

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