PostDoc-Computational Materials Science & Scientific Software Engineering
Tasks
- Build simulation pipelines
- Collaborate with experimentalists and data scientists
- Design production Python workflows
- Develop MLIP training pipelines
- Generate 3D conformers from SMILES
- Generate slab models
- Generate training data for MLIPs
- Identify binding sites
- Implement cheminformatics workflows
- Implement model selection workflows
- Integrate AI tooling into scientific workflows
- Maintain code quality with testing and documentation
- Operate HPC workflows with SLURM
- Orchestrate scientific workflows
- Run NEB transition state searches
- Run and analyze DFT calculations
- Run molecular dynamics simulations
- Screen adsorption energy
- Use containerization for reproducibility
- Validate models against experimental benchmarks
Perks/Benefits
Skills/Tech-stack
ASE | Apptainer | Binding Site Identification | CI/CD | Cheminformatics | Conformer generation | Containerization | Density Functional Theory | Docker | Docstrings | Git | HPC | Interatomic potentials | Linting | MACE | Machine Learning | Machine Learning Interatomic Potentials | Molecular Dynamics | NEB | PBS | Python | Quantum Chemistry | Quantum Espresso | SMILES | Site identification | Slurm | Type Hints | Unit Testing | VASP | Workflow Orchestration
Education
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