Release 2024.9.19

Overview

Release 2024.9.19 contains updates and UX improvements. We highlight (1) the addition of the default curated workflows for calculating electronic band structure with spin-orbit coupling and non-collinear magnetism; (2) an ability to create perturbations in 2D materials, such as waves or deformations; (3) an example notebook demonstrating how to find the miller indices h, k, l for an interface with optimized energy metric.

Feature

• Default workflows for SOC, and magnetic calculations
• Show both spin components in same bandstrucutre plot

Improvement

• Link band\_structure property with pw.x bands calculation
• Add bands.x templates to process up and down spins separately

Bug

• Fix team materials list
• Fix Charge for Extra Quota not functional in production
• Fix queue.ETA = undefined leading to compute form not visible

Developers

• [Made] Perturbation Builders for Particular Functions
• [Made] Add functions for creating nanoribbons
• [Made] Add passivation functionality

Highlight: Default Workflows for SOC and Magnetic Calculations

the addition of the default curated workflows for calculating electronic band structure with spin-orbit coupling and non-collinear magnetism.

Highlight: Perturbations in 2D materials

An example Jupyter notebook demonstrating the ability to create perturbations in 2D materials. Below is a quick demonstration of what's possible.

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Highlight: Finding optimal miller indices for Interfaces.

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

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

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