Release 2025.12.25

Release 2026.1.22 introduces multiple updates and new features. We highlight (1) the Valence Band Offset calculation for polar interfaces with an automated slope detection for the averaged electrostatic potential ; (2) the addition of the Average Electrostatic Potential workflows, and  (3) Webinar Mat3ra 2D IV focused on disorder, passivation, and perturbations to materials structures.

Release notes - 2026.1.22

Feature

• [online now] platform-new.mat3ra.com - next-gen compute infrastructure
• [online now] docs.mat3ra.com - new platform documentation
• Migration guidelines at https://docs.mat3ra.com/migrating-to-new-platform/
• Adjust VBO WF to include slope of potential
• Create electrostatic potential WF
• Filter button in Bank Workflows for curated items
• Webinar Mat3ra 2D IV: passivation perturbation

Improvement

• Onboarding short tutorial videos for new user “How to Create ...”
• Update CLI job examples with apptainer run command
• Update documentation on how to add new application with apptainer

Bugfixes

• Fix default modulefile
• Fix Valence Band Offset Workflow to properly show results

Development

• Build Apptainer image for LAMMPS with CUDA libs
• Apptainer container for CUDA/GPU enabled Quantum ESPRESSO
• [Wode,Standata] Fix typos
• [MD] Fix deletion of material

Highlight 0: Mat3ra 2D Webinar, Series IV - disorder, perturbations, passivation

Per the recording below:

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Highlight 1: Valence Band Offset for Polar Interfaces

We added an example workflow able to calculate Valence Band Offsets for Polar Interfaces:

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Highlight 2: Average Electrostatic Potential.

Added bank workflow for the calculation of average electrostatic potential:

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Highlight 3: Dedicated Button for Curated Bank Items.

Added a button enabling filter by "curated" items in Workfows Bank:

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

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