Materials Simulation Engineer

Lawrence Berkeley National Laboratory is hiring a Materials Simulation Engineer for the The Materials Project within the Materials Sciences division.

This person will help expand and modernize large-scale materials property datasets and data production pipelines. In this role, you will run high-throughput first-principles simulations, develop automated workflows for electronic structure calculations, and contribute to the software and data infrastructure that supports a global community of materials researchers.

You will:

• Run high-throughput first-principles materials simulations using modern HPC workflows.
• Develop, integrate, and maintain automated DFT workflows and data production pipelines.
• Contribute to the Materials Project software ecosystem, including schemas, scientific analysis tools, APIs, and client-facing features.
• Support cloud-based storage, management, and dissemination of large electronic structure datasets.
• Serve as a materials science domain expert by helping users troubleshoot workflows, interpret simulation data, and improve the user experience.

We are looking for:

• Bachelor’s degree in materials science, physics, chemistry, engineering, or relevant field.
• Minimum 2 years of experience in first-principles materials modeling, collaborative open-source software development, scientific high-throughput computing, and scientific data management.
• Experience in running and developing automated high-throughput workflows for electronic structure simulations (DFT), particularly with VASP, using high-performance computing facilities.
• Experience in object-oriented programming and best practices in Python.
• Demonstrated ability to work productively in interdisciplinary and diverse teams.
• Promote the Materials Project and present work at various materials science and computing conferences.
• Actively collaborate in interdisciplinary engineering sprints, working closely with data engineers and web developers.

Desired skills/knowledge:

• Advanced degree in materials science, physics, chemistry, engineering, or a related field.
• Experience in using git version control software and collaborative coding.
• Demonstrated ability to effectively present scientific results and related software infrastructure.
• Ability to empathize with users and consider user experience when visualizing scientific data interactively.
• Experience using the Materials Project software stack.
• Experience in data engineering and machine learning.
• Actively collaborate in interdisciplinary engineering sprints, working closely with data engineers and web developers.

Additional information:

• Application date: Priority consideration will be given to candidates who apply by July 3, 2026. Applications will be accepted until the job posting is removed.
• Appointment type: This is a full-time 1 year, term appointment with the possibility of extension or conversion to Career appointment based upon satisfactory job performance, continuing availability of funds and ongoing operational needs.
• Salary range: The expected salary for this position is $92,964 - $116,184, which fits into the full salary of $92,964 - $156,876 depending upon the candidate’s skills, knowledge, and abilities. This includes education, certifications, and years of experience.
• Background check: This position is subject to a background check. Any convictions will be evaluated to determine if they directly relate to the responsibilities and requirements of the position. Having a conviction history will not automatically disqualify an applicant from being considered for employment.
• Work modality: Work will be primarily performed at: Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA. A REAL ID or other acceptable form of identification is required to access Berkeley Lab sites (for more information click here).

Want to learn more about working at Berkeley Lab? Please visit: careers.lbl.gov

Equal Employment Opportunity Employer: The foundation of Berkeley Lab is our Stewardship Values: Team Science, Service, Trust, Innovation, and Respect; and we strive to build community with these shared values and commitments. Berkeley Lab is an Equal Opportunity Employer. We heartily welcome applications from all who could contribute to the Lab's mission of leading scientific discovery, excellence, and professionalism. In support of our rich global community, all qualified applicants will be considered for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, protected veteran status, or other protected categories under State and Federal law.

Misconduct Disclosure Requirement: As a condition of employment, the finalist will be required to disclose if they are subject to any final administrative or judicial decisions within the last seven years determining that they committed any misconduct, are currently being investigated for misconduct, left a position during an investigation for alleged misconduct, or have filed an appeal with a previous employer.