Release 2024.12.19

Overview

Release 2024.12.19 contains updates and UX improvements. We highlight (1) the ability to create a defect pair in a bulk material and/or in a slab, (2) the to create custom cutout pattern for “etching” a specific shape on a surface of a material, (3) a step-by-step demonstration of how to use the mat3ra-made Python package to reproduce materials created in a set of relevant publications.

Feature

• [Tutorial] Point Defect Pair Tutorial
• [Api eXamples] Adatom NoteBook
• [AX] Twisted interface NB
• [AX] Load from Standata NB
• [AX] Supercell NB
• [AX] Monolayer NB
• [AX] Nanowire NB
• [AX] Cluster, box-cutout, custom condition NB
• [AX] Defect Pair NB
• [AX] Create terrace notebook
• [AX] Grain boundary in crystal NB
• [AX] Create grain boundary in 2D
• [AX] Passivation NBs
• [AX] Create perturbation NBs

Improvement

• [STANDATA] Add Diamond, SrTiO3, alpha-SiO2, Si 001 surface reconstructed

BugFix

• Disallow “_” in usernames and prioritize “-”

For Developers

• [STANDATA] add SearchByName function

Highlight 1: Ability to Create Defect Pairs.

We highlight the addition of the ability to create Defect Pairs defects Here's a quick demonstration:

Highlight 2: Cutouts for etching.

We highlight the ability to create custom-shaped cutouts, with multiple box-type cuts placed upon each other. Here's a quick demonstration for Si:

Highlight 3: Reproduce materials structures from Manuscripts.

Added ability to to reproduce a set of materials structures for some of the most-relevant publications through the online JupyterLite notebooks deployed on our documentation website. All it takes is to open the notebook and click "Run All":

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

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