Release 2026.3.26

Release 2026.3.26

Release 2026.3.26 introduces multiple developer-oriented updates and new features. We highlight (1) the addition of the LAMMPS application to the web platform with a minimal setup; (2) adding HOMO-LUMO energy extraction for NWChem calculations, and (3) Multiple updates to the API-examples repository, highlighting some example Jupyter notebooks - total energy + structural relation, wavefunction amplitude, band structure.

Feature

• Add LAMMPS application to web interface with minimal setup
• [Standata/Express/WA] Add HOMO/LUMO energy property for NWChem
• Add GNU build Quantum ESPRESSO 7.5 to the CLI and web interface

Improvement

• [AX] Log the actual server errors
• [AC] Make wait/polling for jobs interruptible

Bugfix

• [WA/Prove] Fix EF and K points path

For Developers

• [Ide] Compute classes in Python
• [API] Add get compute clusters and queue parameters
• [AX] Create NB for Total Energy calculation
• [AX] Create NB for Total Energy + Post-processing calculation
• [AX] Create NB for Relaxation calculation
• [AX] Create NB for Band Gap calculation
• [AX] Create NB for Band Structure calculation
• [AX] Create NB for specific example of Gr+N defect Band Structure
• [AX/DOCS] Restructure Tutorials Specific Examples Overview

Highlight 1: LAMMPS

Per the screenshot below:

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Highlight 2: HOMO-LUMO energies

New property extractor for NWChem calculations:

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Highlight 3: Jupyter notebooks for calculations.

We started populating the api-example notebooks with example calculations.

Highlight 4: New Mat3ra-2D webinar episode

New Mat3ra 2D episode(s):

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

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