Mat3ra 2D (Part V) - Webinar

This webinar reproduces structures from published academic works, focusing on 2D materials and 2D interfaces using the mat3ra-made Python package. Building on previous sessions, this part demonstrates practical, reproducible workflows in Jupyter Notebooks for designing and analyzing realistic systems. The session is aimed at materials scientists and engineers of all levels and includes a live demonstration followed by Q&A.

Webinar: Mat3ra 2D

Part V: Reproducing Real-World Interfaces from Academic Publications.

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Date: Jan 28, 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 reproduces structures from published academic works, focusing on 2D materials and 2D interfaces using the mat3ra-made Python package. Building on previous sessions, this part demonstrates practical, reproducible workflows in Jupyter Notebooks for designing and analyzing realistic systems. The session is aimed at materials scientists and engineers of all levels and includes 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

• Graphene/h-BN interface (Jung, J. et al., “Origin of the band gap in graphene on hexagonal boron nitride”, Nature Communications 6, 6308 (2015))
• Graphene/SiO₂ (α-quartz) interface (Kang, Y.-J. et al., “Electronic structure of graphene and doping effect on SiO₂”, Phys. Rev. B 78, 115404 (2008))
• Cu(111)/SiO₂ (cristobalite) interface(Shan, T.-R. et al., “Molecular dynamics study of the adhesion of Cu/SiO₂ interfaces using a variable-charge interatomic potential”, Phys. Rev. B 83, 115327 (2011))
• Twisted bilayer MoS2 (from Kaihui Liu, et al, "Evolution of interlayer coupling in twisted molybdenum disulfide bilayers" Nature Communications volume 5, Article number: 4966 (2014))    
• Simple optimization of Gr/Ni(111) interface (from Arjun Dahal, "Graphene–nickel interfaces: a review" Nanoscale, 6(5), 2548. (2014))

4. Q&A

Hands-on session with discussion and questions.