Changelog

All notable changes to NH3-SOFC will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[Unreleased]

Added

• Initial release of NH3-SOFC package
• Structure building modules:
• BulkStructure for CIF loading
• SurfaceBuilder for slab generation
• DefectBuilder for oxynitride creation
• AdsorbatePlacer with 6 placement methods
• DecompositionBuilder for NH3 intermediates
• VASP calculator interface:
• VASPInputGenerator for INCAR/KPOINTS/POSCAR/POTCAR
• VASPOutputParser for parsing results
• FrequencyCalculation for vibrational analysis
• MACE ML force field interface:
• MACECalculatorWrapper for foundation models
• MACEEnsemble for uncertainty estimation
• TrainingDataExtractor for active learning
• Workflow automation:
• RelaxationWorkflow
• DecompositionWorkflow
• NEBWorkflow
• FrequencyWorkflow
• ScreeningWorkflow
• Analysis tools:
• AdsorptionEnergyCalculator
• HarmonicThermo and IdealGasThermo
• RDSAnalyzer for rate-determining steps
• SurfaceComparator for catalyst ranking
• MicroKineticModel for TOF prediction
• Database integration:
• NamingConvention for standardized naming
• NH3SOFCDatabase ASE database wrapper

Changed

• N/A

Deprecated

• N/A

Removed

• N/A

Fixed

• N/A

Security

• N/A

[0.1.0] - 2024-XX-XX

• Initial development version