Atomistic and Surface Modeling Expert

About OpenTrain

OpenTrain is the #1 platform for finding and building careers in AI training and data labeling. OpenTrain AI recruits and contracts specialists for projects where expert judgment helps shape how advanced AI systems learn, reason, and perform.

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About AI Training in Materials Science

AI training is the human side of building artificial intelligence. Scientific experts generate structured examples, review model outputs, and explain technical reasoning so models can produce more accurate and useful results.

In this role, your knowledge of materials, surfaces, simulations, and chemical processes will contribute to models designed for materials science and the physical sciences.

• Work remotely with a computer and internet connection
• Help improve cutting-edge AI through expert evaluation
• Apply specialized scientific knowledge to model-ready data

The Role

OpenTrain AI is recruiting an Atomistic and Surface Modeling Expert for a part-time contract role. You will use deep expertise in first-principles and molecular simulation to generate, structure, and evaluate high-quality training and evaluation data.

The project is listed as entry level, but the work requires a PhD-level background and hands-on experience with atomistic modeling, surfaces, interfaces, and related computational methods. The role is available to candidates in the United States, requires 20 or more hours per week, and pays $84 USD per hour.

• Employment type: Contractor and part time
• Location: United States
• Language: English
• Time commitment: 20+ hours per week
• Pay: $84 USD per hour

What You'll Do

You will help create technically rigorous data for AI systems working with materials science and physical science concepts. This includes solving expert-level problems, assessing generated reasoning, and organizing technical information clearly.

Reliable delivery, concise explanations, and careful application of scientific criteria are central to the work.

• Apply domain expertise in first-principles and molecular simulation
• Generate high-quality training and evaluation data
• Review AI-generated scientific reasoning and identify errors
• Design and solve challenging problems in atomistic and surface modeling
• Rate and rank model outputs against defined scientific criteria
• Explain technical judgments clearly in writing
• Structure simulation setups, methods, and results as model-ready data
• Deliver accurate work within defined timelines

Required Qualifications

This role calls for advanced scientific training and practical experience with computational modeling. You should be able to explain complex technical reasoning concisely in written English.

• PhD in materials science, chemistry, physics, chemical engineering, or a related field
• Ideally, several years of research experience
• Hands-on experience with DFT, ab initio molecular dynamics, classical molecular dynamics, or Monte Carlo methods
• Experience modeling surfaces, interfaces, adsorption, or reaction phenomena
• Experience with slab models, surface reconstructions, transition states, NEB, or microkinetics
• Experience with semiconductor-relevant materials or computational heterogeneous catalysis
• Proficiency with VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, or pymatgen
• Clear written English and the ability to explain technical reasoning concisely

Helpful Background

Experience generating or evaluating AI training data in materials science is a plus. Familiarity with this type of work can help you translate scientific expertise into consistent examples, ratings, and explanations for model development.

• Materials science AI training experience
• Scientific data generation experience
• Scientific model evaluation experience

How to Apply

Create a free OpenTrain account, complete your profile with your education, research background, simulation experience, and software proficiency, then apply to the project. OpenTrain connects your specialist profile with flexible AI training opportunities where your expertise can directly influence the quality of advanced models.

• Highlight your PhD and research experience
• List relevant atomistic, surface, and molecular simulation methods
• Include the scientific software you use
• Describe your ability to evaluate and explain technical reasoning
• Confirm your availability for 20+ hours per week