Release 2024.7.25

Overview

Release 2024.7.25 contains updates and UX improvements. We highlight (1) an example Jupyter notebook demonstrating the ability to create point defects in materials, including Interstitials, Vacancies, Substitutions, and Adatoms; (2) add interfacial energy calculation for pre-relaxed interfaces using Foundational models ALIGNN and M3gnet (3) initial support for QE workflows using spin-orbit coupling.

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Feature

• Point Defect Creation
• Add Energy Delta calculation for relaxed interface
• Initial support for Spin-orbit coupling

Improvement

• Improve Entire collection search

Bugfix

• Fix: import from materials project
• Fix: workflow update action

For Developers

• [Made] Add vacuum adjustment
• [Made] Import 3rd party from one file
• [Made] Cut section of material to adjust and place back
• [Made] Add Basis and Lattice classes
• [Made] Select atoms in a box functionality
• [Made] Select atoms in a XY triangle projection
• [Made] Adatom defect builder equidistant
• [Made] Adatom defect builder crystal site

Highlight: Point Defect Creation

An example Jupyter notebook demonstrating the ability to create adatoms, interstitials, vacancies and substitutions. Below is a quick demonstration of a result:

Highlight: Interfacial Energy estimation.

We highlight the ability to estimate interfacial energy using JupyterLite notebooks. The visual below demonstrates how to do that.

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Highlight: [Draft] Spin-orbit Coupling

We highlight the ability to enable spin-orbit coupling in calculations.

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

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