About the role#
The Advanced Computing Solutions group is seeking a graduate intern to join our computational synthesis team. You will focus on building an agentic AI framework to automate the exploration of reaction energetics using machine-learned interatomic potentials. You will work within an interdisciplinary team to train these models and study how different reaction conditions affect the synthesis of Fe-N-C fuel cell catalysts.
What you'll do#
- Develop an agentic AI framework that automates the training of machine-learned interatomic potentials and explores combinatorial reaction spaces.
- Collaborate with researchers to study the chemistry of graphitization and Fe incorporation into the N-C matrix.
- Build AI tools to process, analyze, and visualize simulation results to provide chemical insight.
- Author and present technical papers, reports, and conference proceedings related to your research.
What you'll need#
- A minimum 3.0 cumulative GPA.
- Current enrollment as a full-time student in a bachelor’s, master’s, or PhD program, or graduation within the past 12 months.
- Excellent written and verbal communication skills.
- Proficiency in AI automation, including skills files and deterministic frameworks like LangChain.
- Experience with chemistry and materials science, specifically incorporating AI or machine learning into workflows.
- Experience creating Python environments for AI and machine learning tasks.
- Preferred: Experience with AI workflow automation for MLIP calculations, running DFT software like JDFTx or VASP, and working with MACE-based machine-learned interatomic potentials.
Location & details#
- This is a full-time, paid internship based in Golden, Colorado.
- The role follows a hybrid work arrangement, primarily at our South Table Mountain campus.
- Employment is subject to Department of Energy access restrictions and requires a successful background investigation for a federal PIV card.
- All offers are contingent upon passing a pre-employment drug test, which includes testing for marijuana.
About National Renewable Energy Laboratory
The National Renewable Energy Laboratory operates as the primary national laboratory for the United States Department of Energy focused on energy systems research. Founded in 1977, the organization conducts research in energy efficiency, basic science, and energy security. It maintains a staff of approximately 3,751 employees. The laboratory is based in Golden, Colorado.
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