Computational Materials Scientist
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Job Description
Computational materials scientist applying atomistic, surface, and reaction modelling to create training data and evaluate AI reasoning. Supporting 24-MAG’s remote consulting work for frontier AI research.
Responsibilities:
- Apply first-principles and molecular simulation methods to complex materials-science problems
- Develop technically accurate simulation setups and reference analyses
- Evaluate assumptions, boundary conditions, convergence choices, and modelling methodology
- Develop and evaluate models involving surfaces, interfaces, adsorption, and reaction phenomena
- Analyse reaction pathways, transition states, and activation energetics
- Design and solve expert-level problems in atomistic and surface modelling
- Review AI-generated scientific reasoning for technical accuracy and completeness
- Identify errors involving simulation methodology, energetics, structure, or physical interpretation
- Rate and rank model outputs against defined scientific criteria
- Provide concise written reasoning supporting evaluation decisions
- Structure simulation methods, parameters, workflows, and results into organised model-ready data
- Develop reference material for scientific training and evaluation
- Translate specialised computational knowledge into clear written explanations
- Deliver reliable work according to defined project timelines and quality standards
Requirements:
- Experienced computational materials scientist with deep expertise in atomistic modelling, surface and interface science, first-principles simulation, and computational catalysis
- Hands-on expertise in atomistic modelling using first-principles or molecular simulation methods
- Experience with DFT, ab initio molecular dynamics, classical molecular dynamics, Monte Carlo, or related techniques
- Substantial experience modelling surfaces, interfaces, adsorption, or chemical reactions
- Familiarity with slab models, surface reconstructions, transition-state analysis, NEB, or microkinetics
- Experience with semiconductor-relevant materials or computational heterogeneous catalysis
- Strong scientific reasoning and quantitative problem-solving skills
- Ability to explain complex computational methodology clearly and concisely
- Availability for at least 10 hours per week
- Current residence in the United States
- A PhD in materials science, chemistry, physics, chemical engineering, or a closely related field is expected
- Strong research experience in computational materials science, surface science, or catalysis
- Experience with VASP
- Familiarity with Quantum ESPRESSO, CP2K, or GPAW
- Experience with LAMMPS
- Proficiency with ASE, pymatgen, or related computational materials tools
- Background in semiconductor materials modelling
- Experience in computational heterogeneous catalysis
- Expertise in reaction-energy calculations and transition-state modelling
- Experience connecting atomistic simulations with experimental or materials-characterisation results
- Prior experience with scientific AI evaluation, annotation, or structured technical review
Benefits:
- Flexible weekly hours
- Long-term, ongoing engagement
- Weekly payments via Stripe or Wise
- Remote consulting opportunity
- Potential workload of up to approximately 40 hours per week depending on availability and project needs
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