Easy-MODA

Easy-MODA streamlines the creation of MODA documentation for physics-based and data-based materials modelling workflows, including their various combinations, to enhance FAIRness and facilitate registration in a database.

Key Features:

• MODA Template Guidance: Guides users through MODA creation following CWA 17284:2018 guidelines for recording metadata for physics-based materials modelling and simulations.
• Multi-Model Workflow Support: Streamlines documentation creation even for complex multi-model workflows and interlinked models with data transformation.
• Database Registration: Facilitates registration of MODA workflows and documentation in a database to increase Findability and Re-usability.
• QMRF Parallel: Addresses the gap of automated MODA creation analogous to existing tools for the Quantitative Structure-Activity Relationship model report form.

Scientific Applications:

• Nanotoxicity Evaluation: Supports computational methodologies for nanotoxicity evaluation involving interlinked models and data transformation, as demonstrated in the WorldFAIR nanomaterials case study.
• Multiscale Materials Modelling: Enhances communication, interoperability, and reproducibility in multiscale materials modelling through improved documentation.
• Nanoinformatics Compliance: Enhances compliance of nanoinformatics models and their underpinning datasets with FAIR principles.
• Regulatory Confidence Building: Improves trust in predictive models through standardised and transparent documentation of simulation protocols to address regulatory concerns about validation and documentation.

Methodology:

Easy-MODA is developed as a web-tool on the Enalos Cloud Platform and implements a simplified procedure to guide users through MODA creation for physics-based and data-based models and their combinations.