PostDoc-Computational Materials Science & Scientific Software Engineering

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Merck Group is hiring a PostDoc in Computational Materials Science and Scientific Software Engineering to join an MLIP powered platform for semiconductor materials discovery, spanning computational chemistry, modern AI, and robust software development. You will design production grade Python workflows that connect first principles calculations with machine learned interatomic potentials to accelerate screening, build end to end pipelines from slab generation to molecular dynamics, run DFT with Quantum ESPRESSO and VASP via ASE, and develop training pipelines for MLIPs such as MACE or UMA on HPC with SLURM, containers and CI/CD. Strong Python engineering, modular design, testing, and cross disciplinary collaboration are essential. Minimum PhD in a related field; preferred DFT and surface science, ASE, MLIPs, cheminformatics and NEB. When applying, tailor your CV to showcase DFT, MLIP pipelines, production grade code, Git and CI/CD experience, and provide concrete examples or a portfolio demonstrating impact; highlight collaboration skills. Base pay range 85,500–128,300; location San Jose with remote flexibility.

Work Your Magic with us! Start your next chapter and join EMD Electronics.

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 EMD 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.

Location: San Jose, California | Remote Flexibility Available

Your Role

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

Minimum Qualifications:

• PhD in Computational Chemistry, Quantum Chemistry, Materials Science, Physics, or a closely related field with a strong computational component.

Preferred Qualifications:

• Solid grounding in quantum chemistry and surface science, including DFT, thermodynamics and kinetics, slab models, and periodic boundary conditions.
• Hands-on experience with DFT codes and ASE as a simulation interface, plus demonstrated experience with MLIPs and training-data pipelines.
• Production-grade Python software engineering skills: type hints, docstrings, testing frameworks, linting, modular design, and strong version control with Git and CI/CD practices.
• Proficiency with HPC environments: job schedulers (e.g., SLURM or PBS), array jobs, containerization (e.g., Apptainer or Docker), and workflow orchestration tools.
• Basic cheminformatics skills including SMILES handling, three-dimensional conformer generation, binding-site identification, and NEB transition-state searches.
• Ability to translate research ideas into robust, well-documented code and to work effectively at the research–engineering interface.
• Strong communication skills and a collaborative mindset, with comfort working across cross-disciplinary teams and with external partners.

Base Pay Range for this position – $85,500-$128,300

The offer range represents the anticipated low and high end of the base pay compensation for this position. The actual compensation offered will be determined by factors such as location, level of experience, education, skills, and other job-related factors. Position may be eligible for sales or performance-based bonuses. Benefits offered by the Company include health insurance, paid time off (PTO), retirement contributions, and other perquisites. For more information click here.

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!