Interoperability within the NOMAD Infrastructure
Abstract
10 min presentation for MADICES (Machine Actionable Data Interoperability for Chemical Sciences). Covers interoperability features in NOMAD: Core functionalities and schema Plugin system Simulation, Instrument, and ELN Support Flexible workflow handling
Full text
Interoperability within the NOMAD Infrastructure Joseph F. Rudzinski and the FAIRmat Team HU Berlin | FAIRmat | NOMAD | CSMB Adlershof
FAIRmat an NFDI consortium to build a FAIR federated data infrastructure for condensed-matter physics and the chemical physics of solids NFDI: National (German) Research Data Infrastructure www.fairmat-nfdi.eu 2 ~60 PIs + ~30 central coworkers
FAIRmat Develops NOMAD: Infrastructure for FAIR Data Management 3 lab automation 127 plugins 35 developers and domain experts 1,950 merge requests 8,800 commits 80 registered Oases 19.0 million entries 112 TB data 4,800 registered users 700 daily visitors data from external DBs: e.g. Materials Project, HTEM 890 issued DOIs 11 containerized tools 26 analysis notebooks ELN support for elabFTW, labfolder, openBIS, Chemotion Contributions to OPTIMADE, NeXus, .ELN, VOC4Cat www.nomad-lab.eu
archive repository raw simulation files 💻 upload processing display GUI API 🛠 NORTH 4 Core Functionality: Interoperability via Parse-Normalize-Store AI Toolkit MetaInfo Schema
5 The NOMAD MetaInfo
6 Extension via Community Plugins 127 in total public 51 by FAIRmat 43 unique plugin authors Number of Plugins
Theory and Computation Support your parser . . . > 60 YAMBOWannier90 excitingw2dynamicsFHI-aims nomad-simulations schemas parsers plugins VASP LammpsGromacs H5MD Create your own plugins and leverage NOMAD’s built-in tools for specialized use cases 7
8 Instrument Support
9 ELN Support
16 ELNs as Workflow Tasks
Add custom entries either manually (ELN Interface) or programmatically (YAML) 17 ELNs as Workflow Tasks
Target Inventory: ELN generates a QR code linking to the ID of the target Creating Experimental Workflows within an ELN
NOMAD ELN automatically generates an overarching workflow that links the underlying ELN task entries Creating Experimental Workflows within an ELN
Bereau, Walter, Rudzinski JCIM 2024 Martignac: high-throughput simulations with NOMAD Connecting Workflow Managers to NOMAD 20
Manage custom workflows outside of NOMAD Generates YAML file for upload in NOMAD 21 Connecting Workflow Managers to NOMAD: Generic helper tools
NORTH Cloud based analysis Connecting Workflow Managers to NOMAD In progress …
Join the FAIRmat | NOMAD Community www.nomad-lab.eu 23 Receive guidance from our domain experts and active community of > 600 members
www.fairmat-nfdi.eu @fairmat.bsky.social [email protected] company/fairmat-nfdi www.nomad-lab.eu Thanks for your attention! 24