MercorOther AI work
Atomistic Materials Modeling Expert
$84/hr
About this role, in Mercor's words
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.
What you'll do
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.
Show all 8 itemsHide the other 5 in Key Responsibilities
- 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.
Quoted from selected sections of Mercor's posting. The full posting may state other conditions. Read the full posting
A closer look
More context, when you need it.
Full job descriptionThe original posting, in Mercor's words
Posted by Mercor, reproduced here so you can judge the role before clicking. Original posting ↗
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)
• 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 Qualifications
• 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.
Engagement Details
• 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.
Working with MercorPay, getting started and work, from Mercor's own pages
What the platform publishes in general. These are not extra terms confirmed for this particular role.
- Getting paid
- Hourly work is paid every Wednesday for the previous week, through Stripe Connect or Wise, whichever Mercor assigns to your region. Stripe holds the first payout for 7 days. talent.docs.mercor.com/how-to/payments, talent.docs.mercor.com/policies/contracts
- Before your first paid task
- An AI interview of about 20 minutes, reused for other roles that need it, then any assessments the role asks for. Before logging hours: ID verification through Persona, a tax form, the contract documents, the Insightful time tracker, and a background check the onboarding guide says usually takes one to two weeks. talent.docs.mercor.com/support/ai-interview, talent.docs.mercor.com/how-to/apply, talent.docs.mercor.com/policies/contracts, talent.docs.mercor.com/how-to/id-verification, talent.docs.mercor.com/working/project-onboarding
- How much work
- Hearing back after the AI interview usually takes 2 to 4 weeks. When a project ends you are not moved to a new one automatically. talent.docs.mercor.com/support/ai-interview, talent.docs.mercor.com/support/project
- Contract
- Independent contractor with Mercor.io Corporation of San Francisco, which deducts no taxes. talent.docs.mercor.com/policies/taxes-work-authorization, talent.docs.mercor.com/support/legal
Read on the pages linked above on 23 Sep 2026. Platforms change these terms, so check the linked page before you rely on one.
Alex's experience on MercorA personal account, not a promise about your project
Alexruns this site and has worked on Mercor himself. Written 31 Aug 2026.
- Every interview I took used an AI interviewer. They always checked my microphone and camera and asked me to share my screen, and some included a timed exercise of around 25 minutes.
- Many later applications needed no new interview from me. With the required assessments complete and no other outstanding steps, applying could be close to one click.
- The application I checked did not ask for a rate. My offer matched my minimum in Work Preferences. That does not establish that Mercor always caps higher offers at your preference.
- Onboarding and setup came to about 4 hours, with more security and tool setup. Of the three platforms I worked on, it was the most complicated for me. That is an estimate from my projects, not a platform average.
- Mercor required the Insightful tracker on my project. I observed app and website usage monitoring, and I am unsure which screenshot settings applied, so check the configuration.
- I was paid for hours logged, once every 14 days, and I have not experienced late or incorrect payments. That was my arrangement. Mercor's current documentation describes weekly payout cycles, so check your own offer.
One person's applications, not a promise about yours.
What happens after you apply, first-handSources and listing historyWhere this information comes from
This listing's history
- First seen here on 11 Oct 2026, and still on Mercor's list when we last read it on 13 Oct 2026.
- The listed pay has not changed since then.
- Posted by Mercor
- First seen by AIPayList
- Last seen live
- Listing ID
- list_AAABoSrPUxxXD7fJaeFCSrmf
Pay as the source states it: “84 USD HOUR”.
Platforms sometimes change a rate after posting. Every listing here is re-read at least once a day and corrected when its source moves, so a difference you see on the platform is usually a change made since the last read. How freshness works.
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