Share page
Interdisciplinary Centre for Advanced Materials Simulation (ICAMS):
Department for Atomistic Modelling and Simulation
Data-Driven Methods for Atomistic Simulations
In order to fill a fixed-term position in full-time (39.83 hours/week = 100%) at the earliest possible date, we are looking for a
PostDoc position (m/f/x)
ICAMS - Interdisciplinary Centre for Advanced Materials Simulation, Department for Atomistic Modelling and Simulation, Data-Driven Methods for Atomistic Simulations research group
The successful candidate will contribute to the development of GRACE (Graph Atomic Cluster Expansion) foundation models for machine-learning interatomic potentials. The focus is on closing the loop between model uncertainty, targeted generation of new first-principles reference data, and multi-head training across different levels of electronic-structure theory.
Scope: full-time
Duration: fixed-term, 1 year
Start: at the earliest possible date
Apply by: 2026-08-25
Your tasks:
- Development, training, and evaluation of GRACE foundation models, in particular multi-head architectures trained jointly on reference data from different levels of theory.
- Development and calibration of uncertainty quantification for foundation-model potentials, and its deployment in automated active learning loops that select new training structures and feed them back into training.
- Design and execution of large-scale reference-data generation campaigns on HPC systems, spanning periodic solid-state and molecular/cluster reference calculations.
- Application of the resulting potentials to atomistic simulations of chemically and technologically relevant systems, and validation against reference calculations and experiment.
- Publication of results in peer-reviewed journals and presentation at international conferences.
Your profile:
Required:
- Completed doctorate (PhD) in physics, chemistry, materials science, or a closely related field, with above-average grades.
- Documented experience in computational atomistic modelling of materials or molecular systems - i.e. own research carried out using electronic-structure and/or molecular-dynamics codes, evidenced by the doctoral thesis and/or peer-reviewed publications.
- Strong programming skills in Python and the scientific Python stack, together with practical experience in a compiled language (C/C++).
- Experience with molecular-dynamics simulations (e.g. LAMMPS).
- Experience with high-performance computing environments.
- Hands-on experience with electronic-structure calculations using established codes (such as VASP, Quantum ESPRESSO, ORCA, etc.).
- Very good command of written and spoken English.
Desirable:
- Experience with machine-learning interatomic potentials, including their training, validation, and deployment in MD codes.
- Experience with a complete active-learning workflow and uncertainty-driven sample selection.
- Familiarity with equivariant graph neural networks and experience implementing them in a deep-learning framework (e.g. PyTorch, JAX, TensorFlow).
- A track record of peer-reviewed publications appropriate to career stage.
We offer:
- A full-time PostDoc position (TV-L E13, 100 %) at ICAMS, Ruhr-Universität Bochum.
- Integration into the Department for Atomistic Modelling and Simulation under the supervision of Prof. Ralf Drautz, with access to substantial HPC resources.
- Close involvement in the development of an actively maintained, internationally visible MLIP code base with a broad user community.
- A stimulating, internationally oriented research environment.
- Family-friendly working conditions and the standard RUB diversity and equal-opportunity provisions.
Further information:
The position is salaried and based on the collective agreement of the Länder (TV-L). If the personal and collective agreement requirements are met, the employee will receive pay grade E13 TV-L.
Further information can be found at (in German).
The place of work is Ruhr University Bochum.
If the position is funded by third-party funds the employee has no teaching obligation.
Applications should include a CV, a full publication list, and a brief statement (max. one page) explaining how the constitutive requirements listed above are met. Applications that do not document these requirements cannot be considered. We expect to receive a suitable application.
RUB sees itself as a university with an international presence. The campus languages are German and English. Competence in at least one of the two languages and the willingness to learn the other are a prerequisite. RUB provides corresponding free courses for employees.
German language courses are offered by the University Language Center (ZFA) in the field of German as a Foreign Language (DaF). https://www.daf.ruhr-uni-bochum.de/daf/mitarbeitende/index.html.en
The Staff Council has the right to participate in all selection interviews. At the request of a candidate (m/f/x), it will ensure its participation in the entire procedure. Please contact wpr@rub.de.
The Ruhr-Universität Bochum is one of Germany’s leading research universities, addressing the whole range of academic disciplines. A highly dynamic setting enables researchers and students to work across the traditional boundaries of academic subjects and faculties. To create knowledge networks within and beyond the university is Ruhr-Universität Bochum’s declared aim.
The Ruhr-Universität Bochum stands for diversity and equal opportunities. For this reason, we favour a working environment composed of heterogeneous teams, and seek to promote the careers of individuals who are underrepresented in our respective professional areas. The Ruhr-Universität Bochum expressly requests job applications from women. In areas in which they are underrepresented they will be given preference in the case of equivalent qualifications with male candidates. Applications from individuals with disabilities are most welcome.
Contact persons for further information:
Ralf Drautz Tel.: +49 234 32 29308
Yury Lysogorskiy Tel.: +49 234 32 18267
Travel costs, accommodation costs and loss of earnings or other application costs for job interviews can unfortunately not be reimbursed.
We look forward to receiving your application via our online application portal by 2026-08-25. Please make sure to mention the reference number ANR 5993.
RUHR-UNIVERSITÄT BOCHUM
44801 Bochum
Universitätsstraße 150
SOCIAL MEDIA