Release 2025.1.23

Release 2025.1.13

Release 2025.1.23 contains updates and improvements. We highlight (1) a video tutorial on using GPU-accelerated Quantum ESPRESSO with benchmarking, (2) the ability to create multi-material stacks such as those high-k metal gates, (3) a set of step-by-step tutorials demonstrating how to use the mat3ra-made Python package to reproduce materials created in a set of relevant publications.

Feature

• Install LAMMPS with M3GNET via NanoLabo 3.0
• Video Tutorial on GPU calculation with Quantum Espresso
• A set of tutorials reproducing interfaces, defects, and surfaces
• [AX, DOCS, OPT] Interface Film translation Tutorial
• [AX, DOCS] Perturbation Tutorial NB
• [AX, DOCS] Step on Surface Tutorial NB
• [AX, DOCS] Grain Boundary in 3D Tutorial
• [AX, DOCS] Grain Boundary in 2D Tutorial
• [AX, DOCS] Add Intersitial Defect Tutorial
• [AX, DOCS] Add Surface Passivation Tutorial
• [AX, DOCS] Add Surface Island Defect \(Heteromaterial\) Tutorial
• [AX, DOCS] Add Heterostructure example from QuantumATK tutorial
• [AX, DOCS] Clean up items 2025.1

Bugfixes

• Fix paymentMethods explorer columns \+ add tests
• Fix BankMaterials access permissions
• Fix slab termination detection

Improvements

• [MADE] Cleanups non-critical
• Allow web terminal access from Safari

For Developers

• Update mat3ra-periodic-table to be usable in Python runtime(s)

Highlight 1: Quantum ESPRESSO on GPU

We highlight the addition of the ability to run QE on GPU. Here's a quick demonstration:

Highlight 2: multi-material stack, such as for high-k metal gates.

We highlight the ability to create multi-material stacking arrangements, with multiple materials placed upon each other. Here's a quick demonstration for Si/SiO2/HfO2/TiN:

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Highlight 3: multiple step-by-step tutorials reproducing 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":

Here are some of the example materials one can create

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

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