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Computational Material Science Jobs (NOW HIRING)

SES

Computational Materials Scientist

Woburn, MA · On-site +1

This powerful combination of "AI for science" and material engineering enables batteries that can ... As a Computational Materials Scientist, you will be a core data-driven modeler responsible for ...

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How much do computational material science jobs pay per year?

As of Jun 9, 2026, the average yearly pay for computational material science in the United States is $77,385.00, according to ZipRecruiter salary data. Most workers in this role earn between $42,000.00 and $101,000.00 per year, depending on experience, location, and employer.

What is a Computational Material Science job?

A Computational Material Science job involves using computer simulations, modeling techniques, and data analysis to study and predict the properties of materials. Professionals in this field leverage methods like density functional theory (DFT), molecular dynamics, and machine learning to design new materials and optimize existing ones for various applications, including electronics, energy, and manufacturing. They often work in academia, research institutions, or industries such as aerospace, semiconductors, and pharmaceuticals. The role requires expertise in materials science, physics, chemistry, and programming, typically using tools like Python, MATLAB, or specialized simulation software.

What are the key skills and qualifications needed to thrive in the Computational Material Science position, and why are they important?

To thrive in Computational Material Science, you need a strong background in materials science, physics, and computational modeling, usually supported by an advanced degree such as a Master's or Ph.D. Proficiency with simulation software (like VASP, LAMMPS, or Quantum ESPRESSO), high-performance computing environments, and programming languages like Python or C++ is often required. Strong analytical thinking, problem-solving ability, and effective teamwork and communication skills help set professionals apart in this field. These skills are essential for designing, analyzing, and optimizing materials using computational techniques, often as part of collaborative, interdisciplinary research teams.

What are some typical daily tasks for a Computational Material Science professional?

Daily tasks for a Computational Material Science professional often include developing and running computer simulations to investigate material properties, analyzing data from these simulations, and collaborating with experimental scientists to compare computational predictions with laboratory results. You may spend significant time programming, writing reports, and presenting your findings to colleagues or industry partners. You'll typically work within a multidisciplinary team, where clear communication and project coordination are crucial. The balance between independent computational work and collaborative meetings helps ensure innovative solutions to complex material challenges.

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What cities are hiring for Computational Material Science jobs? Cities with the most Computational Material Science job openings:
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Computational Material Science jobs near you
Infographic showing various Computational Material Science job openings in the United States as of June 2026, with employment types broken down into 74% Full Time, 24% Part Time, and 2% Contract. Highlights an 76% Physical, 1% Hybrid, and 23% Remote job distribution, with an average salary of $77,385 per year, or $37.2 per hour.
Computational Materials Scientist

Computational Materials Scientist

SES

Woburn, MA • On-site, Remote

Full-time

Medical

Posted 7 days ago

Job description

SES AI Corp. (NYSE: SES) is dedicated to accelerating the world's energy transition through groundbreaking material discovery and advanced battery management. We are at the forefront of revolutionizing battery creation, pioneering the integration of cutting-edge machine learning into our research and development. Our AI-enhanced, high-energy-density and high-power-density Li-Metal and Li-ion batteries are unique; they are the first in the world to utilize electrolyte materials discovered by AI. This powerful combination of "AI for science" and material engineering enables batteries that can be used across various applications, including transportation (land and air), energy storage, robotics, and drones.
To learn more about us, please visit: www.ses.ai
What We Offer:
  • A highly competitive salary and robust benefits package, including comprehensive health coverage and an attractive equity/stock options program within our NYSE-listed company.
  • The opportunity to contribute directly to a meaningful scientific project-accelerating the global energy transition-with a clear and broad public impact.
  • Work in a dynamic, collaborative, and innovative environment at the intersection of AI and material science, driving the next generation of battery technology.
  • Significant opportunities for professional growth and career development as you work alongside leading experts in AI, R&D, and engineering.
  • Access to state-of-the-art facilities and proprietary technologies are used to discover and deploy AI-enhanced battery solutions.

What we Need:
The SES AI Prometheus team isseeking an exceptional Computational Materials Scientist to combine physics-based simulation (DFT, MD, quantum modeling) with AI-assisted material prediction to generate high-quality training data and accelerate materials discovery. This role is crucial for advancing our understanding of electrochemical energy materials at the atomic level. As a Computational Materials Scientist, you will be a core data-driven modeler responsible for executing and automating complex simulations.
Essential Duties and Responsibilities:
  • Atomistic Modeling & Simulation
  • Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes, coatings, and electrodes.
  • Develop and refine ML-enhanced force fields and surrogate models to accelerate simulation time scales and enable multi-scale simulation efforts.
  • Apply expertise in atomistic simulation and quantum modeling to solve key challenges in electrochemical energy materials (e.g., batteries/fuel cells).
  • AI Data Generation & Prediction
  • Generate high-quality, structured simulation data to serve as training sets for AI property prediction models and material screening modules.
  • Contribute to the development of battery domain LLM features and advanced property-prediction models.
  • Automate complex simulation workflows using strong coding practices to enhance efficiency and scalability.
  • Collaboration & Tooling
  • Collaborate with experimental teams, leveraging a hybrid computational + experimental literacy to validate models and drive design iteration.
  • Utilize advanced simulation tools (VASP, Quantum Espresso) and data science libraries (TensorFlow, Pandas) to manage and analyze large datasets.

Education and/or Experience:
  • Education: Ph.D. in Mechanical Engineering, Materials Science, Chemical Engineering, or a closely related computational/physics field.
  • Core Simulation Expertise: Deep and extensive experience in atomistic simulation and quantum modeling, including proficiency with key QM/DFT tools (VASP, Quantum Espresso) and MD simulations.
  • Domain Focus: Strong background in electrochemical energy materials and extensive computational work focused on batteries/fuel cells.
  • Coding Proficiency: Strong coding skills in Python (along with related libraries like Pandas and TensorFlow) for simulation workflow automation and data analysis.
  • ML Application: Experience in developing or utilizing ML-enhanced force fields and surrogate models for materials prediction., or equivalent practical experience.

Preferred Qualifications:
  • LLM Development: Experience in developing battery domain LLM features or property-prediction models.
  • Hybrid Skillset: Demonstrated experience working in a hybrid computational + experimental environment.
  • Tooling Diversity: Familiarity with additional data analysis tools like R, SQL, MATLAB, and time-series forecasting libraries like Prophet.
  • Target Background: Previous experience at national laboratories, XtalPi, Entalpic, or deep battery modeling groups.

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