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).