Release 2024.8.22

Overview

Release 2024.8.22 contains updates and UX improvements. We highlight (1) a step-by-step tutorial demonstrating how to use QE workflows with spin-orbit coupling and non-collinear magnetism; (2) an example Jupyter notebook demonstrating the ability to create adatom defects on surfaces; (3) a comparative study of relaxed Graphene on Nickel interfaces using Foundational models ALIGNN, M3gnet, and ASE EMT.

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Feature

• Tutorial for Spin-orbit coupling and non-collinear magnetism
• Showcase Surface defect creation in a Jupyter notebook
• Notebooks comparing M3GNet, ALIGNN, EMT for Graphene on Nickel surface

Improvement

• [API examples] Install custom packages from subfolder
• Parse QE bandstructure in non-collinear magnetic case

Bugfix

• Fix Zendesk ticket creation Error
• Fix angles setup for TRI lattice
• Fix dialogs scroll and RJSF rendering

For Developers

• [MADE] Island defect builder
• [MADE] Terrace Builder
• [Made] Defect Pair Builder
• [Made] Slab with Perturbation builder

Highlight: Support for Spin-orbit Coupling

We highlight a step-by-step video tutorial explaining how to enable spin-orbit coupling in electronic structure calculations.

Highlight: Adatom Defect Creation

An example Jupyter notebook demonstrating the ability to create adatoms. Below is a quick demonstration.

Highlight: Comparing Relaxed Interfaces for ALIGNN, M3GNET, ASE EMT.

We highlight the comparison between different approaches to relaxing interfaces with foundational models as implemented in this Jupyter notebook, with results highlighted below.

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Try the new functionality online at https://platform.mat3ra.com/

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