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Director Computational Materials Science Jobs (NOW HIRING)

Mat3ra

Computational Materials Scientist

Walnut Creek, CA · On-site

$90K - $140K/yr

Overview We look for computational materials scientists excited about bridging the gap between ... Excellent knowledge of chemistry/materials science (Ph.D. from a tier-1 lab) * Prior work on ...

Amat

AI Materials Research Engineer

Santa Clara, CA

$170K - $234K/yr

MS/PhD in Materials Science, Computational Materials Science, Physics, Chemical Engineering, or ... Direct Help Line at 877-612-7547, option 1, and following the prompts to speak to an HR Advisor.

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How much do director computational materials science jobs pay per year?

As of Sep 10, 2026, the average yearly pay for director computational materials science in the United States is $116,237.00, according to ZipRecruiter salary data. Most workers in this role earn between $77,500.00 and $151,000.00 per year, depending on experience, location, and employer.

What is a director computational materials science?

A Director of Computational Materials Science is a senior leadership role responsible for overseeing research and development efforts that use computational modeling and simulation to design and understand materials. They manage teams of scientists and engineers, set strategic research directions, and collaborate with other departments or external partners to drive innovation. This role often requires a strong background in materials science, physics, or chemistry, as well as expertise in computational methods and leadership experience. Directors in this field play a key role in advancing new materials for industries such as electronics, energy, and manufacturing.

What are the key skills and qualifications needed to thrive as a director computational materials science?

To excel as a Director of Computational Materials Science, you need advanced expertise in materials science, computational modeling, and a PhD or equivalent experience in a related discipline. Familiarity with simulation software (such as VASP or LAMMPS), high-performance computing systems, and relevant programming languages (like Python or Fortran) is typically required, along with a track record of published research. Exceptional leadership, project management, and interdisciplinary communication skills help drive innovation and guide diverse research teams. These abilities are crucial for successfully advancing materials discovery initiatives and achieving organizational research goals.

How does a director computational materials science typically collaborate with experimental teams and other departments?

Directors of Computational Materials Science frequently work alongside experimental scientists, engineers, and product development teams to ensure computational models align with real-world results. They facilitate regular meetings to discuss findings, guide research priorities, and integrate computational predictions into experimental design. Strong communication and interdisciplinary collaboration are essential, as directors must translate complex simulation results into actionable insights for non-specialist stakeholders. This cross-functional teamwork drives innovation and accelerates the development of new materials.

What is the difference between Director Computational Materials Science vs Computational Materials Scientist?

AspectDirector Computational Materials ScienceComputational Materials Scientist
CredentialsAdvanced degrees (Ph.D.), leadership experienceTypically Ph.D. or Master's in materials science, physics, or related fields
Work EnvironmentLeads teams, manages projects, strategic planningConducts research, develops models, performs simulations
Employer & Industry UsageResearch institutions, large corporations, R&D divisionsAcademic labs, industry R&D, tech companies
Search & Comparison IntentLeadership roles, strategic responsibilitiesTechnical expertise, hands-on research

The main difference is that the Director Computational Materials Science oversees research teams and strategic initiatives, while the Computational Materials Scientist focuses on conducting simulations and technical research. Both roles require strong technical credentials, but the director position emphasizes leadership and project management.

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Director Computational Materials Science jobs near you
Infographic showing various Director Computational Materials Science job openings in the United States as of September 2026, with employment types broken down into 1% As Needed, 82% 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 $116,237 per year, or $55.9 per hour.

Computational Materials Scientist

Walnut Creek, CA • On-site

Mat3ra
See more jobs at Mat3raexternal

$90K - $140K/yr

Full-time

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

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

Benefits
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

Apply