PostDoc-Computational Materials Science & Scientific Software Engineering

About the 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.

Responsibilities

• 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.
• Develop end-to-end simulation pipelines, including slab generation, adsorption energy screening, and molecular dynamics, ensuring code is modular, tested, and well-documented.
• 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.
• Evaluate and deploy MLIP frameworks (such as MACE or UMA), building robust training pipelines, validation protocols, and model-selection workflows.
• 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.
• Operate on HPC infrastructure with SLURM, containerization, and workflow orchestration to ensure reproducibility and scalability.
• Translate domain expert requirements into maintainable, production-grade software and contribute to coding standards, reviews, and CI/CD practices.
• Stay curious about AI tooling and be ready to integrate new approaches into scientific workflows.
• Collaborate across disciplines, communicating clearly with experimentalists, data scientists, and external partners while delivering tangible software that ships.

Requirements

• 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 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.

Qualifications

• Minimum qualifications: PhD in Computational Chemistry, Quantum Chemistry, Materials Science, Physics, or a closely related field with a strong computational component.
• Preferred qualifications: Hands-on experience with DFT codes and ASE as a simulation interface, plus demonstrated experience with MLIPs and training-data pipelines.

Skills

• 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.

Benefits

• Health insurance
• Paid time off (PTO)
• Retail contributions
• Other perquisites

Pay

The base pay range for this position is $85,500 - $128,300. 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.

Schedule

Remote flexibility available.