This year, FAIRmat will offer a tutorial session on:

How to Use NOMAD’s Workflow Utilities to Improve Data Management and Facilitate Discovery in Materials Science

Date & Time: Sunday, March 16, 2025; 16:00–18:00
Room: H3

Description:

NOMAD [1] is an open-source, community-driven data infrastructure that supports automated (meta)data extraction from a wide range of simulations, including ab initio and advanced many-body calculations as well as molecular dynamics simulations. NOMAD also provides extensive customization capabilities to support experimental data. It enables users to store both standardized and custom complex simulation workflows, streamlining data provenance and analysis, and facilitating the curation of AI-ready datasets.

This tutorial will focus on recently developed workflow functionalities and utilities within the NOMAD infrastructure, with a step-by-step guide for storing a custom project workflow that contains tasks involving a variety of distinct data sources. Attendees can use this knowledge to transform their day-to-day project data management or even to interface with the NOMAD repository in a high-throughput manner, opening improved discovery pipelines by leveraging the benefits of NOMAD’s comprehensive and FAIR-compliant data management system [2]. Attendees are welcome to simply watch the demonstration or to follow along on their laptops. Preparation instructions will be provided in advance on our webpage for those who wish to participate actively.

[1] Scheidgen, M. et al., JOSS 8, 5388 (2023).
[2] Scheffler, M. et al., Nature 604, 635-642 (2022).

The tutorial will consist of the following contributions:

• FAIR-data management with the NOMAD infrastructure: Core functionalities by Joseph F. Rudzinski 

• Using NOMAD’s API for project management by Nathan Daelman

• Creating custom entries in NOMAD using yaml schema and ELN integration by Andrea Albino

• Creating custom workflow entries in NOMAD to link multiple uploads by Bernadette Mohr