💎 Computational Materials Scientist 💎

Mat3ra

Walnut Creek, California, United States permanent

Posted: February 11, 2026

Quick Summary

We are looking for a Computational Materials Scientist with expertise in materials science and computational modeling to join our team to develop a software framework for designing and discovering new advanced materials and chemicals. The ideal candidate will have experience with nanoscale modeling and AI approaches, and be able to work collaboratively with cross-functional teams.

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

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