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Atomistic Simulations Jobs (NOW HIRING)

GO-Energy Geosciences

Postdoctoral Scholar

Bodega Bay, CA

$69K - $107K/yr

... atomistic simulations, and computational thermodynamics to understand phase behavior in ionic liquids, solids, and the interfaces between them. The candidate will join a diverse team of researchers ...

NCSU

Research Engineer

Raleigh, NC

Utilize HPC resources to run atomistic simulation, nuclear data generation, and radiation transport codes. Other Responsibilities * Other tasks and responsibilities may be assigned based on the needs ...

Achira

SWE - Distributed

New York, NY · On-site

$164K - $259K/yr

Atomistic Foundation simulation models (FSMs) as world models of the physical microcosm span machine learning interaction potentials (MLIPs), neural network potentials (NNPs), and diverse classes of ...

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Atomistic Simulations information

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$39K

$123.4K

$190.5K

How much do atomistic simulations jobs pay per year?

As of Jun 26, 2026, the average yearly pay for atomistic simulations in the United States is $123,399.00, according to ZipRecruiter salary data. Most workers in this role earn between $92,000.00 and $146,500.00 per year, depending on experience, location, and employer.

What are atomistic simulations?

Atomistic simulations are computational methods used to model and study the behavior of materials and molecules at the atomic scale. By simulating the interactions between individual atoms, these techniques help scientists understand material properties, chemical reactions, and biological processes. Common approaches include molecular dynamics (MD) and Monte Carlo simulations, which predict how atoms move and interact over time. Atomistic simulations are widely used in chemistry, physics, materials science, and biology to complement experimental research and design new materials.

What are the key skills and qualifications needed to thrive as an Atomistic Simulation Scientist, and why are they important?

To excel as an Atomistic Simulation Scientist, you need a strong background in physics, chemistry, or materials science, often supported by a relevant advanced degree and experience in computational modeling. Familiarity with simulation software such as LAMMPS, VASP, or GROMACS, as well as programming languages like Python or Fortran, is essential. Strong analytical thinking, problem-solving abilities, and effective communication skills help you interpret results and collaborate with interdisciplinary teams. These competencies are crucial for designing accurate simulations, deriving meaningful insights, and advancing research or product development.

What are some common challenges faced by professionals working in atomistic simulations, and how can they be addressed?

Professionals in atomistic simulations often encounter challenges such as managing large datasets, ensuring the accuracy of computational models, and optimizing simulation performance. Collaborating closely with interdisciplinary teams—including experimentalists, computational scientists, and software engineers—helps overcome these barriers. Staying updated with the latest software tools and high-performance computing resources is also essential for efficient workflow. Regularly validating simulation results against experimental data enhances credibility and reliability in findings.

What is the difference between Atomistic Simulations vs Computational Chemist?

AspectAtomistic SimulationsComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Physics, or related fields; knowledge of simulation softwareBachelor's or Master's in Chemistry, Chemical Engineering, or related; strong computational skills
Work EnvironmentResearch labs, academic institutions, industry R&DResearch labs, pharmaceutical companies, academia
Industry UsageMaterial science, nanotechnology, molecular modelingDrug discovery, material design, chemical analysis

Atomistic Simulations involve modeling materials or molecules at the atomic level using computational methods. Computational Chemists apply these techniques to solve chemical problems, often utilizing atomistic simulations as part of their work. While both roles require similar educational backgrounds and work environments, atomistic simulations focus specifically on the simulation techniques, whereas computational chemists may also include data analysis and experimental design.

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What job categories do people searching Atomistic Simulations jobs look for? The top searched job categories for Atomistic Simulations jobs are:
Atomistic Simulations jobs near you

AI Researcher: Multimodal Understanding

Mirror Physics Corporation

New York, NY • On-site

Full-time

Medical, Dental, Vision, PTO

Posted 4 days ago

Job description

The Company
Mirror Physics is a New York-based AI company working on a new frontier in scientific simulation. We design intelligent systems that understand physics from first principles, providing critical acceleration for advanced technological R&D. Today, we're building the world's most capable AI platform for predicting experimental outcomes in chemistry and materials science, tightly coupled with reality via high-throughput experimental verification, to accelerate discovery in biotech, energy, manufacturing, and other domains. Backed by leading investors and scientific experts, we are expanding our research team at a pivotal moment in the field.
The Opportunity
Designing materials and chemicals to address society's most pressing challenges will require joint reasoning across the domains of language, vision, and chemical structure. As Mirror's lead of multimodal AI, you will architect and train multimodal generative models to understand, navigate, and design within the scope of physics, chemistry, and materials science, using high-quality observational data to fuel concept discovery at scale.
Key Responsibilities
  • Design & build multimodal architectures fusing text, vision, and chemical structure.
  • Curate & align heterogeneous datasets from scientific literature, experimental data, and high-fidelity physical simulations.
  • Develop training pipelines for large-scale pre-training and instruction tuning on multi-GPU/TPU clusters
  • Create novel evaluations for cross-modal reasoning (text→structure, image→reaction pathway, etc.) and physical consistency.
  • Collaborate with AI, applied science, and engineering teams to build a product pipeline by integrating multimodal embeddings into search, reasoning agents, and generative design loops.
  • Engage with the AI-for-science community through publication and contributions at NeurIPS, ICML, ICLR, or other domain venues.

Who you are
  • Ph.D. or M.S./B.S. with equivalent research record in Computer Science, Materials Science, Chemistry, or related field with emphasis on machine learning
  • 3+ years research experience with at least two modalities (language, vision, 3-D molecules/point clouds, graphs).
  • Fluency in Python plus modern ML stacks (PyTorch/JAX) and familiarity with distributed training tooling (CUDA, NCCL, Slurm/K8s/Ray).
  • Proven track record shipping large-scale generative or contrastive models (e.g., LLMs, diffusion, VAE, CLIP, NeRF, equivariant GNNs).
  • Strong publication or open-source track record in ML for physical sciences.
  • Excellent collaboration, communication, and team-working skills.
  • Deep commitment and passion for advancing science.

Preferred Extras
  • Familiarity with quantum chemistry, atomistic simulation, or chemistry/materials science
  • Familiarity with active learning, retrieval-augmented generation, or agentic workflows for scientific automation.
  • Prior work aligning multimodal models with scientific knowledge bases or ontologies.

What We Offer
  • Competitive salary + meaningful equity
  • Full health, dental, and vision benefits for you and your family
  • Personal fitness budget
  • Unlimited PTO and all national holidays

Location & Work Model
Hybrid work available; in-office preferred. Visa sponsorship available.
Equal Opportunity
Mirror is an equal-opportunity employer. We celebrate diversity and are committed to creating an inclusive environment for all employees.

Apply