A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science

Advanced Engineering Materials

Abstract

We present a prototype implementation of a framework for hybrid workflows that integrates automated computation and analysis with manual experimental measurements. Leveraging the pyiron workflow engine, we introduce a lightweight, parameterized procedure description layer that can adjust instrument settings and orchestrate human interventions. Rather than replacing the existing execution engine, we add a minimal abstraction layer that translates procedure descriptions into executable steps for manual operations, enabling seamless handoffs between automated tasks and manual experimental tasks. We demonstrate the approach on a use case that combines manual tensile testing with subsequent analytical evaluation and result aggregation, illustrating how parameters and metadata propagate through the workflow and how instrument state changes and measurement results are captured. We also report a usability study that quantifies the ease with which lab scientists can create and modify workflows. Finally, we summarize lessons learned from this prototype, including improved provenance capture and streamlined experimental orchestration, as well as current limitations. We conclude that the proposed lightweight hybrid workflow description offers a promising path to bridging automation, computation and manual experimentation, and we outline directions for future work.

Authors 9

1. Steffen Brinckmann corresponding

   Forschungszentrum Jülich

   Affiliation as printed

   Institute of Energy Materials and Devices Structure and Function of Materials (IMD‐1) Forschungszentrum Jülich GmbH Jülich Germany

2. Sarath Kumar Menon
   Affiliation as printed

   Atomistic Modeling and Simulation ICAMS Bochum Germany

   Computational Materials Design MPI‐SUSMAT Düsseldorf Germany

3. Raphael Röske

   Forschungszentrum Jülich

   Affiliation as printed

   Institute of Energy Materials and Devices Structure and Function of Materials (IMD‐1) Forschungszentrum Jülich GmbH Jülich Germany

4. Johannes Steinhülb

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute for Nanotechnology Karlsruhe Institute for Technology Karlsruhe Germany

5. Michael A. Selzer

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute for Nanotechnology Karlsruhe Institute for Technology Karlsruhe Germany

6. Jan Janßen
   Affiliation as printed

   Computational Materials Design MPI‐SUSMAT Düsseldorf Germany

7. Tilmann Hickel

   Federal Institute For Materials Research and Testing

   Affiliation as printed

   Materialinformatik BAM Berlin Germany

8. Ruth Schwaiger Aachen Chair of Energy Engineering Materials Faculty 5

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Chair of Energy Engineering Materials Faculty 5, RWTH Aachen University Aachen Germany

   Institute of Energy Materials and Devices Structure and Function of Materials (IMD‐1) Forschungszentrum Jülich GmbH Jülich Germany

9. Jörg Neugebauer
   Affiliation as printed

   Computational Materials Design MPI‐SUSMAT Düsseldorf Germany