PostDoc-Computational Materials Science & Scientific Software Engineering all genders /Part-Fulltime
Darmstadt, Hessen, DE, 64293
EUR 64K-88K (estimate) Senior-level Full Time
Tasks
- Build machine learning interatomic potential workflows
- Connect first principles calculations to ML screening
- Create training data for MLIPs
- Develop model training and selection workflows
- Develop simulation pipelines
- Ensure reproducible and scalable execution
- Generate slabs and adsorption screening
- Implement CI/CD practices
- Implement molecular input preparation pipelines
- Maintain code standards and conduct code reviews
- Operate HPC workflows with SLURM
- Perform NEB transition state searches
- Run and analyze DFT calculations
- Translate research requirements into maintainable software
- Validate MLIP results against experiments
Perks/Benefits
- N/A
Skills/Tech-stack
3D Conformer Generation | ASE | Apptainer | CI/CD | Cheminformatics | Conformer generation | Containerization | Deep learning | Density Functional Theory | Docker | Git | HPC | Interatomic Potential | MACE | Machine Learning | Molecular Dynamics | NEB | Prefect | Pytest | Python | Quantum Chemistry | Quantum Espresso | RDKit | SMILES | Slurm | Snakemake | Transition state search | VASP | Workflow Orchestration
Education
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