Release 2026.7.25

Release 2026.7.25

Release 2026.7.25 introduces multiple fixes and new capabilities. We highlight (1) a new workflow demonstrating the phase diagram (convex hull) calculations; (2) an improved Jupyter notebook demonstrating Formation Energy calculation for compound materials, and (3) a new jupyter notebook demonstrating defect formation energy calculations and more

Feature

• Formation energy Workflow
• Improve Formation Energy workflow to auto-extract elemental materials data from prior calculations
• Create NB\+WF for Interfacial Energy Calculation
• Create NB for Phonon DOS/Dispersion Calculation
• Create NB\+WF for Defect Formation Energy Calculation
• Create NB for Dielectric Tensor Calculation
• Create NB for Zero Point Energy Calculation
• Create NB for phase diagram for X-Y-Z Ternary systems

Improvement

• Update eslint and babel in web-app
• [JL] Reuse JupyterLite auth token if user already logged in

Bugfix

• Fix - Remove KGRID Option1/Option2 in Important Settings
• Fix HTML title in workflow explorer
• Fix saving material to set
• Fix Parent job selection
• Fix DFT functional change

Developers

• Fix/improve structure parser from espresso input file
• [WA] Extract precision from ScopeTrack
• [Made] Make Rounding the same Py/Js

Highlight 1: Convex Hull calculations

Per the screenshot below:

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Highlight 2: Formation Energy Calculations

Improved workflow for formation energy calculation with tracking elemental materials platform-wide, org-wide and user-wide:

Highlight 3: Interfacial Energy

We continue populating the api-example notebooks with example calculations per the visual below - for interfacial energy extraction:

Highlight 4: Defect Energy Calculations.

Following on the formation energy logic and chemical potential extraction, we added defect energy calculation workflows, per the screenshot below:

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

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