PyTorch * Familiarity with atomistic simulation methods, molecular modeling, density functional theory (DFT), molecular dynamics (MD), or high-throughput computational screening workflows.
PyTorch * Familiarity with atomistic simulation methods, molecular modeling, density functional theory (DFT), molecular dynamics (MD), or high-throughput computational screening workflows.
Atomistic Simulations information
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?
| Aspect | Atomistic Simulations | Computational Chemist |
|---|---|---|
| Required Credentials | Bachelor's or Master's in Chemistry, Physics, or related fields; knowledge of simulation software | Bachelor's or Master's in Chemistry, Chemical Engineering, or related; strong computational skills |
| Work Environment | Research labs, academic institutions, industry R&D | Research labs, pharmaceutical companies, academia |
| Industry Usage | Material science, nanotechnology, molecular modeling | Drug 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 in Virginia look for? The top searched job categories for Atomistic Simulations jobs in Virginia are:
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Posted 15 days ago
Job description
Why choose between doing meaningful work and having a fulfilling life? At MITRE, you can have both. That's because MITRE people are committed to tackling our nation's toughest challenges-and we're committed to the long-term well-being of our employees. MITRE is different from most technology companies. We are a not-for-profit corporation chartered to work for the public interest, with no commercial conflicts to influence what we do. The R&D centers we operate for the government create lasting impact in fields as diverse as cybersecurity, healthcare, aviation, defense, and enterprise transformation. We're making a difference every day-working for a safer, healthier, and more secure nation and world. Our workplace reflects our values. We offer competitive benefits, exceptional professional development opportunities for career growth, and a culture of innovation that embraces adaptability, collaboration, technical excellence, and people in partnership. If this sounds like the choice you want to make, then choose MITRE - and make a difference with us. Department Summary: MITRE Technology and Engineering (MTE)'s Chemical and Optical Sciences Department serves as a vanguard for MITRE to meet the future needs of our customers, requiring technical excellence while encouraging creativity and fostering interests in current and emerging technologies across its diverse employees. Your future colleagues are a collegial team from diverse technical backgrounds who work across MITRE's sponsors and partners focused on the public good. Roles & Responsibilities: * Develop deep learning and classical machine learning (ML) models for applications in chemistry and material science
* Building ML pipelines and statistical analysis
* Partner with experimentalists to design and develop new ML algorithms
* Work in the public interest to provide novel materials solutions to our sponsors' most critical problems
* Be an independent contributor in laboratory experimentation efforts related to new materials fabrication, characterization, and analysis
* Be familiar with emerging materials concepts and be able to formulate experiments focused on validating the applicability of said concepts to a variety of different application/mission spaces
* Interface with sponsors to discuss their most critical technical problems
* Be able to propose novel materials-based ideas within MITRE's internal research and development program.
* As needed and desired, contribute to other technical tasks requiring physical science and engineering expertise, including, but not limited to, next-generation materials for microelectronics.
* Some domestic travel will be necessary. Basic Qualifications: * PhD with relevant experience who can immediately contribute at this job level
* Ph.D. in Chemistry, Materials Science, Chemical Engineering, Computational Chemistry, Materials Informatics, Physics, Computer Science or a closely related STEM discipline (or MS with additional experience).
* Proficiency in Python and data science core libraries NumPy, PyTorch, JAX, pandas scikit-learn
* Familiarity with software engineering best practices (version control, documentation) and open-source contributions
* Firm grasp of materials science and engineering, with an emphasis on polymer/elastomer composites.
* Demonstrated ability to communicate complex technical concepts to multidisciplinary teams and government sponsors.
* Experience leading independent research efforts and transitioning innovative concepts into operationally relevant capabilities.
* Strong systems thinking and ability to connect fundamental science with mission outcomes.
* The ability to obtain a Department of War SECRET clearance
* Per the U.S. Government's eligibility requirements, you must be a U.S Citizen to be considered for a security clearance.
* This position requires a minimum of 4 days a week on-site Preferred Qualifications: * Experience applying AI to laboratory automation, including autonomous experimentation, inverse design, or closed-loop optimization.
* Peer-reviewed publications applying AI/ML to chemistry and/or materials science
* Experience developing and applying deep learning methods for scientific discovery, including graph neural networks (GNNs), transformer architectures, diffusion models, flow matching models, and representation learning for molecular and materials systems.
* Understanding of symmetry-aware ML concepts relevant to materials science, including equivariant neural networks, geometric deep learning, and physics-informed or symmetry-preserving model architectures.
* Experience with computational chemistry and materials science python libraries, including one or more of:
* pymatgen
* Atomic Simulation Environment (ASE)
* RDKit
* matminer
* FireWorks
* scikit-learn
* PyTorch
* Familiarity with atomistic simulation methods, molecular modeling, density functional theory (DFT), molecular dynamics (MD), or high-throughput computational screening workflows.
* Experience with foundation models, large language models, scientific ML, AI agents, or autonomous research systems for scientific reasoning and discovery.
* Record of open-source software contributions, or successful transition of research into operational capabilities.
* Demonstrated success leading multidisciplinary teams spanning AI, chemistry, materials science, software engineering, robotics, and systems engineering.
* Experience identifying emerging technologies and shaping research strategies aligned with national security priorities.
* Passion for advancing trustworthy and responsible AI for scientific applications.
* Excellent written and verbal communication skills with technical and executive stakeholders
* Active or current DoD security clearance (Secret or higher). This requisition requires the candidate to have a minimum of the following clearance(s):
None This requisition requires the hired candidate to have or obtain, within one year from the date of hire, the following clearance(s):
Secret Salary compensation range and midpoint:
$143,600 - $179,500 - $215,400 Annual Work Location Type:
Onsite Commitment to Non-Discrimination All qualified applicants will receive consideration for employment without regard to disability, status as a protected veteran or any other status protected by applicable federal, state, local or international law. MITRE intends to maintain a website that is fully accessible to all individuals. If you are unable to search or apply for jobs and would like to request a reasonable accommodation for any part of MITRE's employment process, please email for general support and for intern positions. This service is for individuals requiring reasonable accommodation requests. Please note that vendor solicitations will not receive a reply. Benefits information may be found here . Copyright © 1997-2026, The MITRE Corporation. All rights reserved. MITRE is a registered trademark of The MITRE Corporation. Material on this site may be copied and distributed with permission only.
* Building ML pipelines and statistical analysis
* Partner with experimentalists to design and develop new ML algorithms
* Work in the public interest to provide novel materials solutions to our sponsors' most critical problems
* Be an independent contributor in laboratory experimentation efforts related to new materials fabrication, characterization, and analysis
* Be familiar with emerging materials concepts and be able to formulate experiments focused on validating the applicability of said concepts to a variety of different application/mission spaces
* Interface with sponsors to discuss their most critical technical problems
* Be able to propose novel materials-based ideas within MITRE's internal research and development program.
* As needed and desired, contribute to other technical tasks requiring physical science and engineering expertise, including, but not limited to, next-generation materials for microelectronics.
* Some domestic travel will be necessary. Basic Qualifications: * PhD with relevant experience who can immediately contribute at this job level
* Ph.D. in Chemistry, Materials Science, Chemical Engineering, Computational Chemistry, Materials Informatics, Physics, Computer Science or a closely related STEM discipline (or MS with additional experience).
* Proficiency in Python and data science core libraries NumPy, PyTorch, JAX, pandas scikit-learn
* Familiarity with software engineering best practices (version control, documentation) and open-source contributions
* Firm grasp of materials science and engineering, with an emphasis on polymer/elastomer composites.
* Demonstrated ability to communicate complex technical concepts to multidisciplinary teams and government sponsors.
* Experience leading independent research efforts and transitioning innovative concepts into operationally relevant capabilities.
* Strong systems thinking and ability to connect fundamental science with mission outcomes.
* The ability to obtain a Department of War SECRET clearance
* Per the U.S. Government's eligibility requirements, you must be a U.S Citizen to be considered for a security clearance.
* This position requires a minimum of 4 days a week on-site Preferred Qualifications: * Experience applying AI to laboratory automation, including autonomous experimentation, inverse design, or closed-loop optimization.
* Peer-reviewed publications applying AI/ML to chemistry and/or materials science
* Experience developing and applying deep learning methods for scientific discovery, including graph neural networks (GNNs), transformer architectures, diffusion models, flow matching models, and representation learning for molecular and materials systems.
* Understanding of symmetry-aware ML concepts relevant to materials science, including equivariant neural networks, geometric deep learning, and physics-informed or symmetry-preserving model architectures.
* Experience with computational chemistry and materials science python libraries, including one or more of:
* pymatgen
* Atomic Simulation Environment (ASE)
* RDKit
* matminer
* FireWorks
* scikit-learn
* PyTorch
* Familiarity with atomistic simulation methods, molecular modeling, density functional theory (DFT), molecular dynamics (MD), or high-throughput computational screening workflows.
* Experience with foundation models, large language models, scientific ML, AI agents, or autonomous research systems for scientific reasoning and discovery.
* Record of open-source software contributions, or successful transition of research into operational capabilities.
* Demonstrated success leading multidisciplinary teams spanning AI, chemistry, materials science, software engineering, robotics, and systems engineering.
* Experience identifying emerging technologies and shaping research strategies aligned with national security priorities.
* Passion for advancing trustworthy and responsible AI for scientific applications.
* Excellent written and verbal communication skills with technical and executive stakeholders
* Active or current DoD security clearance (Secret or higher). This requisition requires the candidate to have a minimum of the following clearance(s):
None This requisition requires the hired candidate to have or obtain, within one year from the date of hire, the following clearance(s):
Secret Salary compensation range and midpoint:
$143,600 - $179,500 - $215,400 Annual Work Location Type:
Onsite Commitment to Non-Discrimination All qualified applicants will receive consideration for employment without regard to disability, status as a protected veteran or any other status protected by applicable federal, state, local or international law. MITRE intends to maintain a website that is fully accessible to all individuals. If you are unable to search or apply for jobs and would like to request a reasonable accommodation for any part of MITRE's employment process, please email for general support and for intern positions. This service is for individuals requiring reasonable accommodation requests. Please note that vendor solicitations will not receive a reply. Benefits information may be found here . Copyright © 1997-2026, The MITRE Corporation. All rights reserved. MITRE is a registered trademark of The MITRE Corporation. Material on this site may be copied and distributed with permission only.
About MITRE
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Why choose between doing meaningful work and having a fulfilling life? At MITRE, you can have both. That's because MITRE people are committed to tackling our nation's toughest challenges-and we're committed to the long-term well-being of our employees. MITRE is different from most technology companies. We are a not-for-profit corporation chartered to work for the public interest, with no commercial conflicts to influence what we do. The R&D centers we operate for the government create lasting impact in fields as diverse as cybersecurity, healthcare, aviation, defense, and enterprise transformation. We're making a difference every day-working for a safer, healthier, and more secure nation and world. Our workplace reflects our values. We offer competitive benefits, exceptional professional development opportunities, and a culture of innovation that embraces diversity, inclusion, flexibility, collaboration, and career growth. If this sounds like the choice you want to make, then choose MITRE-and make a difference with us. MITRE is a trusted operator of federally funded research and development centers and we're on a mission to make the world a safer place-for all of humanity, today and in the future. To deliver on our mission, we need the world's best talent and leaders-groundbreakers and partnership-builders on a global scale in areas like healthcare, artificial intelligence, critical infrastructure resiliency, pandemic management, and cybersecurity. In return, we have the privilege of backing you with thousands of technical experts in diverse fields, a culture of innovation and knowledge sharing, access to data and resources uniquely available to MITRE through our wide-ranging partnerships across government, industry and academia.
Industry
It services
Company size
5,001 - 10,000 Employees
Headquarters location
McLean, VA, US
Year founded
1958