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.
Hiring companyMercor
About the role
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.
- Commitment: Minimum 10 hours per week, with potential for up to 40 hours per week.
Why Join Mercor?
- Apply advanced computational expertise to frontier AI research.
- Help develop AI systems capable of understanding and solving sophisticated materials science problems.
- Work on challenging scientific evaluations involving quantum mechanics, atomistic simulations, and materials discovery.
- Collaborate with teams working at the intersection of AI and scientific research.
Contract and Payment Terms
- You will be engaged as an independent contractor.
- This is a fully remote role that can be completed on your own schedule.
- Projects can be extended, shortened, or concluded early depending on needs and performance.
- Your work at Mercor will not involve access to confidential or proprietary information from any employer, client, or institution.
- Payments are weekly on Stripe or Wise based on services rendered.
- Please note: We are unable to support H1-B or STEM OPT candidates at this time.
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 skills
- 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).
- Ab initio Molecular Dynamics (AIMD).
- Classical Molecular Dynamics (MD).
- Monte Carlo simulations.
- Atomistic or first-principles materials modelling.
- Proficiency with one or more computational tools, such as VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, or similar software.
- Strong understanding of electronic structure, interatomic interactions, thermodynamics, statistical mechanics, and materials properties.
- Experience interpreting simulation results and validating computational predictions.
- Strong Python skills for scientific computing, data analysis, or workflow automation.
Preferred skills
- Experience with ASE, pymatgen, or computational materials workflow tools.
- Expertise in surface and interface modelling, heterogeneous catalysis, semiconductor materials, or reaction energetics.
- Experience with high-throughput computational materials screening.
- Familiarity with machine-learned interatomic potentials and AI-assisted materials discovery.
- Peer-reviewed publications demonstrating computational materials research.
- Experience integrating experimental materials characterisation with atomistic simulations.
Schedule details
At least 10 hours per week.
Eligibility
Work arrangement: Fully remote
Compensation details
$84 per hour.
More about the hiring companyMercor
Posting details
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