PostDoc-Computational Materials Science & Scientific Software Engineering all genders /Part-Fulltime

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Merck Group invites a Post Doc in Computational Materials Science and Scientific Software Engineering to join an MLIP-powered platform for semiconductor materials discovery in Darmstadt onsite full-time. You will design Python workflows linking DFT calculations (Quantum ESPRESSO, VASP via ASE) to MLIP training, build end-to-end pipelines for slab generation, adsorption screening and MD, and deploy HPC tooling (SLURM, containers, Snakemake). The ideal candidate holds a PhD in computational chemistry, physics or materials science with hands-on DFT, MLIPs and production software engineering. To apply, tailor your CV to highlight relevant pipelines, provide code links, and show how you translate ideas into well-documented software while staying curious about new AI approaches.

Work Your Magic with us!  

Ready to explore, break barriers, and discover more? We know you’ve got big plans – so do we! Our colleagues across the globe love innovating with science and technology to enrich people’s lives with our solutions in Healthcare, Life Science, and Electronics. Together, we dream big and are passionate about caring for our rich mix of people, customers, patients, and planet. That's why we are always looking for curious minds that see themselves imagining the unimaginable with us.

Everything we do in Electronics is to help us deliver on our purpose of being the company behind the companies, advancing digital living. We are dedicated to being the trusted supplier of high-tech materials, services and specialty chemicals for the electronics, automotive and cosmetics industries. We foster a global collaborative organization made up of individuals who have the passion to win, obsess about the customer, are relentlessly curious and act with urgency. Together, we push the boundaries of science to make more possible for our customers.

Your role: Post Doc - Computational Materials Science & Scientific Software Engineering 

You will join an MLIP-powered computational platform for semiconductor materials discovery, working at the intersection of computational chemistry, scientific software engineering, and modern AI. You will design and implement production-grade Python workflows that connect first-principles calculations with machine-learned interatomic potentials to accelerate materials screening and deepen process understanding. You will develop end-to-end simulation pipelines, including slab generation, adsorption energy screening, and molecular dynamics, ensuring code is modular, tested, and well-documented. You will run and analyze DFT calculations with Quantum ESPRESSO and VASP via ASE, generating high-quality training data for MLIPs and validating results against experimental benchmarks. You will evaluate and deploy MLIP frameworks (such as MACE or UMA), building robust training pipelines, validation protocols, and model-selection workflows. You will implement cheminformatics steps for molecular input preparation, SMILES handling, 3D conformer generation, binding site identification, and NEB-based transition-state searches, linking gas-phase properties to surface workflows. You will operate on HPC infrastructure with SLURM, containerization, and workflow orchestration to ensure reproducibility and scalability. You will translate domain expert requirements into maintainable, production-grade software and contribute to coding standards, reviews, and CI/CD practices. You will stay curious about AI tooling and be ready to integrate new approaches into scientific workflows. You will collaborate across disciplines, communicating clearly with experimentalists, data scientists, and external partners while delivering tangible software that ships.

Who you are: 

• PhD in Computational Chemistry, Quantum Chemistry, Materials Science, Physics, or a closely related field with a strong computational component.
• Solid grounding in quantum chemistry and surface science, including DFT, thermodynamics/kinetics, slab models, and periodic boundary conditions.
• Hands-on experience with DFT codes (Quantum ESPRESSO, VASP) and ASE as a simulation interface, plus familiarity with MLIPs (MACE, UMA, or equivalent) and training-data pipelines.
• Basic cheminformatics skills (SMILES handling, 3D conformer generation with RDKit/CREST, binding-site identification, NEB transition-state searches).
• Production-grade Python software engineering: type hints, docstrings, pytest, linting, modular design, and strong version control with Git and CI/CD.
• HPC proficiency: SLURM/PBS, array jobs, Apptainer/Docker, and workflow orchestration (Snakemake, Prefect, or equivalent).
• Ability to translate research ideas into robust, well-documented code and to work at the research–engineering interface.
• Strong communication skills and a collaborative mindset, comfortable working with cross-disciplinary teams and external partners.

What we offer: We are curious minds that come from a broad range of backgrounds, perspectives, and life experiences. We believe that this variety drives excellence and innovation, strengthening our ability to lead in science and technology. We are committed to creating access and opportunities for all to develop and grow at your own pace. Join us in building a culture of inclusion and belonging that impacts millions and empowers everyone to work their magic and champion human progress!

Apply now and become a part of a team that is dedicated to Sparking Discovery and Elevating Humanity!