Release 2025.7.24

Release 2025.7.24

Release 2025.7.24 contains minor improvements, fixes, and announcements. We highlight (1) the future upcoming free compute capability - we have been assembling resources to allow our community users to run DFT calculations for free and are planning to release this new feature shortly - stay tuned for the upcoming update(s); (2) an update to the materials categorization - MCODE - according to the structural compexity, and based on the operations involved during the construction of the structure - e.g. pristine, compound, defective, processed structures with passivation, perturbations, etc. - more coming soon; (3) Mat3ra.com is sponsoring Psi-K happy hour at EPFL in Lausanne, Switzerland, on Aug 26, 2025 - join us to find out about the new upcoming updates. Drinks are on us!

Feature

• [Tutorial] Use ASE optimizer to displace film in XY on top of a substrate

Improvement

• [MD] Comment out Pyodide in MD

Bugfixes

• Improve load times for multiple pages

Development

• [MADE/AX] Use Data Models for Slab Configurations and builders
• Rewrite adejs to TypeScript
• [ESSE/Made] Commensurate Interface
• [ESSE/Made] Monolayer
• [ESSE/Made] Nanoribbon
• [ESSE/Made] Grain Boundary Planar
• [ESSE/Made] Grain Boundary Line
• [ESSE/Made] Point Defect
• [ESSE/Made] Interface between Nanoribbons
• [Made\ SlabDefectBuilder - slab with additional layers
• [ESSE/Made] Adatom Configuration and Builder
• [ESSE/Made] Island Configuration and Builder
• [ESSE/Made] Terrace Configuration and Builder
• [ESSE/Made] Pair Defect
• [ESSE/Made] Nanoparticle
• [ESSE/Made] Perturbation builder
• [ESSE/Made] Passivation Builder

Upcoming (later this year)

• (COMING SOON) Free Compute Capability
• (COMING SOON) Mat3ra 2D - Surfaces, Interfaces, and Heterostructures

Highlight 1: Free compute tier.

[UPCOMING] Free compute capability. We highlight (1) the future upcoming free compute capability - we have been assembling resources to allow our community users to run DFT calculations for free and are planning to release this new feature shortly - stay tuned for the upcoming update(s).

Highlight 2: Iterating on the Materials Categorization.

an update to the materials categorization - MCODE - according to the structural compexity, and based on the operations involved during the construction of the structure - e.g. pristine, compound, defective, processed structures with passivation, perturbations, etc. - coming soon. More at this link.

Highlight 3: Happy Hour at Psi-K in Lausanne.

Mat3ra.com is sponsoring Psi-K happy hour at EPFL in Lausanne, Switzerland, on Aug 26, 2025 - join us to find out about the new upcoming updates. Drinks are on us! Learn more at https://www.psik2025.net/sponsors-booths.

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

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