Mat3ra 2D, Season 2, Episode 2

This webinar demonstrates how to run structural relaxation calculations with Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session covers both fixed-cell and variable-cell relaxation workflows for 2D interfaces, including setup, job submission, and result analysis. Participants will also see how to compare total energy, forces, and pressure before and after relaxation to identify more stable configurations.

Webinar: Mat3ra 2D

Season 2, Episode 2: Structural Relaxation: Variable and Fixed Cell with Quantum ESPRESSO.

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Date: May 27, 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 demonstrates how to run structural relaxation calculations using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session will focus on fixed-cell and variable-cell relaxation workflows, and comparing total energy before and after relaxation to obtain stable configurations.

Agenda:

1. Introduction    

• Recap of the approach for Mat3ra-2D
• Why structural relaxation is needed
• Fixed cell vs variable cell relaxation

2. Methodology    

• Notebook workflow: open, log in, set up calculation, submit job, view results
• Recreate structure from previous episode
• Notebook structure: input → execution → results
• Setting relaxation parameters in Quantum ESPRESSO

3. Results:

• Pre-relaxation of the interface with MLP (MACE)
• Fixed-cell relaxation with DFT
• Variable-cell relaxation with DFT
• Total energy, total forces, pressure calculation before and after relaxation

4. Q&A

Hands-on session with discussion and questions