Atomistic Materials Modeling Expert

Mercor is recruiting Atomistic Materials Modelling Experts with strong backgrounds in computational materials science, quantum mechanical simulations, and molecular modelling to support advanced AI research. Experts will evaluate technically demanding problems involving atomistic simulations, materials properties, computational methodologies, and scientific reasoning. The ideal candidate has extensive hands-on experience with density functional theory (DFT), molecular dynamics (MD), and other atomistic modelling techniques, alongside a strong understanding of the underlying physical principles.

Key Responsibilities

• Evaluate advanced scientific problems involving atomistic simulations and computational materials science.
• Review and validate AI-generated answers involving DFT calculations, molecular dynamics, and materials property predictions.
• Assess the appropriateness of computational methods, simulation parameters, convergence criteria, and physical assumptions.
• Analyse atomic structures, electronic properties, reaction energetics, diffusion mechanisms, and materials stability.
• Evaluate surface and interface phenomena, adsorption energies, defect formation, and chemical reaction pathways.
• Develop high-quality reference solutions, evaluation rubrics, and technically rigorous scientific explanations.
• Identify computational inaccuracies, methodological limitations, and errors in scientific reasoning.
• Apply computational expertise to improve AI performance on complex materials science problems.

Required Qualifications

• PhD in Computational Materials Science, Materials Science and Engineering, Computational Chemistry, Condensed Matter Physics, Chemical Engineering, or a closely related field. Exceptional MSc candidates with substantial relevant experience may be considered.
• Demonstrated hands-on experience with at least one of the following:
• Density Functional Theory (DFT)