In the age of big data and digitalization, access to decentrally generated data and to modern tools for their evaluation is of strategic importance for companies that work with materials. Platform MaterialDigital is a nation-wide initiative that develops the infrastructure and software solutions for sharing data, workflows and knowledge by taking novel concepts as well as industrial needs into account. The announced position is opened at the Max-Planck-Institut für Eisenforschung in the department of Computational Materials Design of Prof. Jörg Neugebauer.

The position will give you a unique chance to work at the interface between the development of emerging software concepts and ground-breaking materials research, but also at the interface between academia and industry. Your task will be the exploration, implementation and optimization of cloud environments that allow:

• a workflow management in ab initio based materials simulation that connect the raw data with the prediction of materials performance in terms of numbers, graphs and reports;
• an automated flexible, decentralized storage and management of all data and meta-data connected to these workflows, maintaining a full provenance;
• the integration of machine learning models and their direct coupling with simulation codes, connecting the hierarchical structure of materials with an equally hierarchical model.

The basis for the project is our integrated development environment pyiron, which allows the user to seemingly, flexibly, and interactively connect various simulations tools - with a focus on ab initio methods. Your ideas to improve, generalize and extend the implemented concepts are highly welcome.