Mat3ra 2D (Part VI) - Webinar

This webinar will reproduce structures from publised works: including point defects, surface adatoms, grain boundaries, and surface-defected slabs, using the `mat3ra-made` Python package. Building on previous sessions, this part demonstrates practical workflows in Jupyter Notebooks to design and analyze various systems. The session is aimed at materials scientists and engineers of all levels and will include a live demonstration followed by Q&A.

Webinar: Mat3ra 2D

Part VI: Reproducing real-world structures from well-known publications.

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Date: Feb 25, 2026, 07.30 PST / 10.30 EST / 16.30 Europe / 20.00 India / 22.30 / Singapore / 23.30 Japan

Host: Timur Bazhirov

Presenter: Vsevolod (Seth) Biryukov

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Overview:

This webinar will reproduce structures from publised works: including point defects, surface adatoms, grain boundaries, and surface-defected slabs, using the `mat3ra-made` Python package. Building on previous sessions, this part demonstrates practical workflows in Jupyter Notebooks to design and analyze various systems. The session is aimed at materials scientists and engineers of all levels and will include a live demonstration followed by Q&A.

Agenda:

1. Introduction    

• Quick recap of the `mat3ra-made` package
• Categories of structures to be covered in this session

2. Methodology    

• Brief overview of JupyterLite/Jupyter Notebooks usage
• Walkthrough of specific examples for relevant structures

3. Results: Example Structures

• Substitutional point defects in Graphene (Yoshitaka Fujimoto, et al, "Formation, stabilities, and electronic properties of nitrogen defects in graphene", Phys. Rev. B, 2011.)
• Vacancy point defect in h-BN (Fabian Bertoldo, et al, "Quantum point defects in 2D materials - the QPOD database", Nature, 2022.)
• Interstitial point defect in SnO (A. Togo, et al, Tanaka "First-principles calculations of native defects in tin monoxide" Phys. Rev. B 74, 195128 (2006))
• Adatom on Graphene surface (Kevin T. Chan, et al, "First-principles study of metal adatom adsorption on graphene" Phys. Rev. B 77, 235430, 2008)
• Pt adatoms on MoS2 surface (Saidi, W. A. "Density Functional Theory Study of Nucleation and Growth of Pt Nanoparticles on MoS2(001) Surface" Crystal Growth & Design, 15(2), 642–652. (2015))
• Grain boundary in 2D h-BN (Qiucheng Li, et al, "Grain Boundary Structures and Electronic Properties of Hexagonal Boron Nitride on Cu(111)", ACS Nano 2015 9 (6), 6308-6315.)

4. Q&A

Hands-on session with discussion and questions