Release 2024.6.20

Overview

Release 2024.6.20 contains updates and UX improvements. We highlight (1) an example Jupyter notebook demonstrating the ability to pre-optimize the interfaces using optimizers and calculators from the Atomic Simulation Environment in the web browser; (2) the addition of the fully relativistic set of pseudopotentials from the ONCV collection; (3) the ability to visualize atomic labels as different colors in the materials designer interface to highlight magnetic (anti-ferromagnetic) structures.

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Feature

• Add Full Relativistic pseudopotential collection
• Add quick pre-relaxation for the interface creation Python Notebook
• Add the ability to visualize atomic labels, used for magnetic calculations

Improvement

• Avoid excessive load on db during cluster heartbeat

Bugfix

• Fix map workflows subworkflow unit open in UI

For Developers

• API-Examples: add initial ability to create defects
• Adjust ASE EMT relaxation notebook to use made-tools

Highlight: ability to pre-optimize the interface structures

an example Jupyter notebook demonstrating the ability to pre-optimize the interfaces using optimizers and calculators from the Atomic Simulation Environment in the web browser. Below is a quick demonstration

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Highlight: fully relativistic pseudopotentials.

We highlight the addition of the fully relativistic set of pseudopotentials from the ONCV collection. The visual below demonstrates how to select them.

Highlight: the ability to visualize ferromagnetic structures

We highlight the ability to visualize atomic labels as different colors in the materials designer interface to highlight magnetic (anti-ferromagnetic) structures.

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

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