The Challenge
Bridging the Reproducibility Gap in Scientific Simulations
Scientific simulation workflows are fundamental to computational research in materials science, nanoinformatics, drug discovery, and environmental modelling. Yet reproducibility remains a critical problem: models are complex, hardware and software dependencies are numerous, and documentation is fragmented or absent. Researchers cannot reliably reproduce published computational results, hindering trust in predictions and slowing innovation.
The MODA (Modelling Data) framework was created to standardise simulation workflow documentation per CEN CWA 17284:2018, but adoption has been minimal because manual documentation is error-prone, time-consuming, and requires deep knowledge of interdependent metadata fields. A fully automated solution was needed to democratise MODA documentation for both physics-based and data-driven models.
Our Approach
An automated workflow for MODA documentation from project metadata to exportable standards-compliant files
Enter project overview and metadata
Input project title, DOI, publication details, and workflow description. Easy-MODA stores these as foundational metadata and automatically links them to all subsequent models and data transformations in the workflow.
Add models and data transformations
Define the workflow structure by adding individual models and data transformations. Each element is tagged with type, purpose, and dependencies, supporting both simple linear workflows and complex scenarios (linked, iterative, tightly coupled multi-model systems).
Select model type and fill structured forms
For each model, select whether it is physics-based or data-based. Easy-MODA presents type-specific forms with pre-filled compatible options, guided suggestions, and field validation to eliminate incompatible combinations and reduce manual entry errors.
Auto-map fields and export documentation
Easy-MODA automatically maps fields between QMRF (QSAR Model Reporting Format) and MODA templates, generates standardised DOC format documentation, and exports as JSON for reuse and versioning. All interdependencies are resolved automatically.
Store and retrieve via cloud platform
Save MODA documents to cloud-based storage via the Enalos Cloud Platform, enabling retrieval, modification, and sharing. JSON exports allow version control and integration with reproducibility frameworks across the research community.