Python Chemistry Remote Jobs in Santa Clara, CA (NOW HIRING)

Work Location: San Jose, California
Shift: No
Department: EL-CT-S Materials AI
Recruiter:Anthony Melino

This information is for internals only. Please do not share outside of the organization.

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.

The Company is an Equal Employment Opportunity employer. No employee or applicant for employment will be discriminated against on the basis of race, color, religion, age, sex, sexual orientation, national origin, ancestry, disability, military or veteran status, genetic information, gender identity, transgender status, marital status, or any other classification protected by applicable federal, state, or local law. This policy of Equal Employment Opportunity applies to all policies and programs relating to recruitment and hiring, promotion, compensation, benefits, discipline, termination, and all other terms and conditions of employment. Any applicant or employee who believes they have been discriminated against by the Company or anyone acting on behalf of the Company must report any concerns to their Human Resources Business Partner, Legal, or Compliance immediately. The Company will not retaliate against any individual because they made a good faith report of discrimination.