Sixth FAIRmat Users Meeting

Session

Exploring AI & ML in Simulations, Databases, and Computational Workflows

Jul 2, 2025, 11:00 AM

UFO (Ruhr-Universität Bochum)

17. The Alexandria Database of Materials

Miguel Marques

7/2/25, 11:00 AM

The Alexandria database represents an important resource for materials science research, containing more than 5 million density-functional theory calculations for periodic three-, two-, and one-dimensional compounds. This open-access database addresses the critical challenge of data scarcity in materials science, where large, high-quality, and consistent datasets are rare. The Alexandria...

18. Creating Data Analysis Pipelines Using the MADAS Framework

Martin Kuban

7/2/25, 11:30 AM

The NOMAD data infrastructure provides access to vast amounts of data that can be used for data analytics and machine learning (ML). Often, however, not all (meta)data are relevant for every task, making it necessary to apply filtering and processing steps to prepare input data for ML.
Here, we present MADAS, a Python framework that supports all steps of data analytics and machine learning,...