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Computational Materials Science Engineer Jobs (NOW HIRING)

Mat3ra

Computational Materials Scientist

Walnut Creek, CA · On-site

$90K - $140K/yr

... science to help us develop a software framework for designing and discovering new advanced ... Work closely with the engineering team, relay and explain complex concepts Why Join * See the ...

NextGenEnergyJobs

$180K - $200K/yr

Utilize advanced simulation tools (VASP, Quantum Espresso) and data science libraries (TensorFlow ... engineering. * Access to state-of-the-art facilities and proprietary technologies are used to ...

Amat

AI Materials Research Engineer

Santa Clara, CA · On-site

$170K - $234K/yr

MS/PhD in Materials Science, Computational Materials Science, Physics, Chemical Engineering, or related field. * 2-5 years of experience in Computational Materials Science, Materials Informatics ...

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As of Sep 11, 2026, the average yearly pay for computational materials science engineer in the United States is $90,511.00, according to ZipRecruiter salary data. Most workers in this role earn between $68,500.00 and $105,000.00 per year, depending on experience, location, and employer.

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Infographic showing various Computational Materials Science Engineer job openings in the United States as of August 2026, with employment types broken down into 83% Full Time, 13% Part Time, 1% Temporary, 2% Contract, and 1% Nights. Highlights an 92% Physical, 2% Hybrid, and 6% Remote job distribution, with an average salary of $90,511 per year, or $43.5 per hour.

Computational Materials Scientist

Walnut Creek, CA • On-site

Mat3ra
See more jobs at Mat3raexternal

$90K - $140K/yr

Other

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 7 days ago

Job description

Overview

We look for computational materials scientists excited about bridging the gap between materials/chemistry, data science, and computer science to help us develop a software framework for designing and discovering new advanced materials and chemicals.

Work will focus on (1) the application of nanoscale modeling to large sets of materials, surfaces, and reaction pathways with minimal human input, (2) organizing the data produced by the models and experimental validation, (3) establishing artificial intelligence approaches using the data.

Successful candidates will continue into leadership roles as we grow. This is a full-time permanent position.

Responsibilities
  • Software development
  • Materials modeling with AI/ML
  • Product design and concept development
  • Work closely with the engineering team, relay and explain complex concepts
Why Join
  • See the results of your creative work used directly by the world's leading enterprises
  • Realize your ambitions and directly define how materials research is done in the future
  • Work with top-tier human capital in research, engineering, and venture capital
Minimum Requirements

Scientific

  • Excellent knowledge of chemistry/materials science (Ph.D. from a tier-1 lab)
  • Prior work on advanced electronic structure methods (VASP, Quantum ESPRESSO, Gaussian, NWChem, Siesta, or similar)
  • Prior experience with machine learning

Engineering

  • Python (advanced)
  • Linux/RedHat/Bash (advanced)
  • MongoDB/JSON (intermediate)
  • Message-passing interface / OpenMP (intermediate)
  • Other (GPU, TPU) - willing to learn

Other

  • Ability to learn and apply new concepts rapidly
  • Extreme attention to details

Plus

  • Familiarity with AWS EC2, Microsoft Azure
  • Familiarity with SaltStack or similar
Company Benefits Include
  • Health Care Plan (Medical, Dental & Vision)
  • Retirement Plan (401k, IRA)
  • Life Insurance (Basic, Voluntary & AD&D)
  • Paid Time Off (Vacation, Sick & Public Holidays)
  • Short Term & Long Term Disability
  • Training & Development
  • Work From Home
  • Free Food & Snacks
  • Wellness Resources
  • Stock Option Plan
Compensation
  • $90,000 - $140,000 salary range
  • 0.1 - 0.5% stock options
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