Postdoctoral Researcher – Research Software Engineering for Materials Science

Max-Planck-Institut für Eisenforschung GmbH; Germany (OH); On-site; Confidential; Full time

Job summary

Max Planck Institute for Sustainable Materials in Germany seeks a Postdoctoral Researcher in Research Software Engineering for Materials Science to advance the pyiron ecosystem and related open-source infrastructure.

You will design scalable workflow technologies, enable AI-driven scientific workflows, and collaborate with researchers across the institute and international partners, with opportunities to publish and supervise students.

Qualifications

• PhD required in a relevant field.
• Strong programming skills, preferably Python.
• Experience in scientific computing and research software engineering.
• Familiarity with workflow management, HPC, ML, data management, and semantic technologies.

Responsibilities

• Design workflow technologies for the pyiron ecosystem and related open-source infrastructure.
• Develop scalable software for high-performance computing.
• Integrate FAIR metadata and semantic technologies into workflows.
• Enable AI-driven scientific workflows based on large language models.
• Collaborate with scientists across the institute and external partners; contribute to publications and supervise students.

Skills

Python

Scientific computing

Machine learning

Data management

Open-source software development

Workflow management

High-performance computing

Semantic technologies

LLM agents

Education

PhD in Materials Science / Physics / Chemistry / CS / Computational Engineering

Tools

pyiron

Open-source software tools

Semantic technologies

HPC

LLM agents

Job description

The mission of the Max Planck Institute for Sustainable Materials is to develop and understand advanced materials for a more sustainable world. Its scientists investigate how the structure of materials determines their properties and how this knowledge can be used to design more efficient, durable, and environmentally friendly technologies. We work interdisciplinary, with intense mutual stimulation among experimentalists and theoreticians as well as among different groups and departments. The institute offers a

Postdoctoral Researcher – Research Software Engineering for Materials Science

to start as soon as possible.

The position is located in the Materials Informatics Group in the Department of Computational Materials Design (Prof. Jörg Neugebauer) and will be supervised by Dr. Jan Janssen, head of the Materials Informatics Group. The group develops the pyiron software ecosystem, one of the leading open-source workflow platforms for computational materials science, enabling reproducible, scalable, and autonomous simulation workflows from workstations to high-performance computer clusters. Beyond pyiron, the group develops modern research infrastructure for scientific workflows, FAIR research data management, semantic knowledge graphs, and AI-assisted scientific discovery. These technologies are developed in close collaboration with national and international partners and form an integral part of large-scale digitalization initiatives such as the National Research Data Infrastructure (NFDI). This position offers the opportunity to contribute to software that is used by researchers worldwide while helping shape the next generation of digital infrastructure for materials science.

Your role:

You will contribute to the development of the pyiron software ecosystem and related open-source research infrastructure for computational and experimental materials science. Your work will include designing workflow technologies, developing scalable software for high-performance computing, integrating FAIR metadata and semantic technologies, and enabling AI-driven scientific workflows based on large language models. You will collaborate closely with scientists across the institute and with external partners to translate scientific requirements into sustainable software solutions that are adopted by the international research community. Depending on your interests, there will also be opportunities to contribute to scientific publications and supervise students working on research software projects.

Your profile:

You hold a PhD degree in Materials Science, Physics, Chemistry, Computer Science, Computational Engineering, or a related field. You have strong programming skills, preferably in Python, and enjoy developing robust software for scientific applications. Experience in one or more of the following areas is advantageous: scientific computing, workflow management systems, high-performance computing, research software engineering, machine learning including Large Language Model agents, data management, semantic technologies, or open-source software development. You enjoy working in an interdisciplinary environment and communicating with researchers from different scientific backgrounds. The working language at our institute is English.

What we offer:

We offer an exciting, collaborative, and dynamic research environment. Unlike a traditional postdoctoral position centered on a single research project, this position focuses on developing sustainable research infrastructure with broad scientific impact as part of the NFDI Matwerk digitalization initiative. The software developed in our group is used by researchers across academia, national laboratories, and industry, providing a unique opportunity to work at the interface of materials science, software engineering, artificial intelligence, and high-performance computing.

The position is particularly well suited for candidates considering a future career in industrial R&D, scientific software engineering, AI, or digital engineering. You will gain experience in modern software architecture, distributed computing, cloud and HPC technologies, research data infrastructure, and collaborative open-source development—skills that are increasingly sought after far beyond academia. At the same time, you will remain embedded in one of the world’s leading research environments for computational materials science, working closely with internationally recognized experts in materials modelling, digital research infrastructure, and scientific software development. The position is initially offered for two years, with the possibility of an extension for up to two additional years, and is classified according to TVöD 13.

Application:

The Max Planck Institute for Sustainable Materials is committed to employing more handicapped individuals and especially encourages them to apply. The Max Planck Society strives for gender and diversity equality. We welcome applications from all backgrounds.

Contact:

Dr. Jan Janssen