Kadi4Mat: A Research Data Infrastructure for Materials Science

Kadi4Mat is Karlsruhe Data Infrastructure for Materials Science, an open source software for managing research data. It is being developed as part of several research projects at Institute for Applied Materials (IAM) and Institute of Nano Technology (INT) of the Karlsruhe Institute of Technology (KIT).

The web based application combines the possibility of structured storage of research data and corresponding metadata and data exchange, the repository, with the possibility to analyze, visualize and transform said data, the electronic lab notebook (ELN). The ELN component is focused on the automated and documented execution of heterogeneous workflows, while the repository component focuses on unpublished data that is yet to be analysed further. The ELN can be described as ELN 2.0, which offers automation by providing API. This improved automation provides a more direct way to capture data provenance of the resources in Kadi4Mat. In this way, a virtual research environment is created which facilitates collaboration between researchers.

The screenshot shows an example of the Kadi4Mat web interface.

The software was developed to support a close cooperation between experimenters, theorists and simulators especially in materials science but it has been kept as generic as possible. It also offers facility to directly publish data on external systems like Zenodo. Research data management with Kadi4Mat increases cooperation between researchers, taking into account the FAIR data philosophy. The Kadi4Mat ecosystem offers its users multiple functionalites, illustrated in the figure below:

The screenshot shows the functionalities offered by Kadi4Mat. (KadiStudio: FAIR Modelling of Scientific Research Processes)

• KadiWeb, a generally accessible web-based version of Kadi4Mat incorporating a classical ELN and a repository.
• KadiStudio, a desktop-based software version that allows the formulation and execution of workflows which can also be used offline.
• KadiFS, an open source software for mounting resources from Kadi4Mat into the file system.
• KadiAI and CIDS, are Kadi4Mat’s interface and solution for integrated Machine learning (ML) and Artificial Intelligence (AI).

KadiWeb

KadiWeb is a general accessible web-based version of Kadi4Mat which offers a corresponding web interface, thus even an inexperienced user can utilise all functions of Kadi4Mat. The most important type of resource that can be created in Kadi4Mat are the so-called records, which can link data with descriptive metadata (includes both basic metadata and domain-specific metadata).

The screenshot shows the currently possible different types of metadata entries can be created using generic metadata editor.

KadiStudio

KadiStudio is a desktop-based software version that allows to design and execute Workflows which can also be used offline, by running as an ordinary application on a local workstation. Different steps of a workflow can be defined using a graphical node editor to create reporducible workflows.

KadiFS

KadiFS is an integration of Kadi4Mat into a desktop environment to combine the advantages of Kadi4Mat and the usual work in the filesystem.

KadiAI

KadiAI, is to integrate and implement Artificial Intelligence (AI) and Machine Learning (ML) algorithms into Kadi4Mat using common interfaces and workflows. Leverage interactive dashboards to design, train, and tune data-driven models or enhance custom AI scripts with next-level research data management. CIDS (Computational Intelligence and Data Science) framework implements a wide range of AI models for statistical, active and deep learning. Through KadiAI, CIDS integrates seamlessly with the Kadi4Mat platform.

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A Research Data Infrastructure for Materials Science