Research Scientist: AI4Materials, Molecular Dynamics & Machine Learned Interatomic Potentials
Full Time
,
Søborg, Denmark
About Us
We are a pioneering materials discovery company headquartered in Copenhagen, Denmark. Our mission is to accelerate the design and discovery of advanced, sustainable materials by leveraging cutting-edge simulation tools and self-driving labs.
We are dedicated to bridging the gap between scientific breakthroughs and practical, real-world applications. Join our dynamic, international, and diverse team where collaboration and innovation are at the heart of innovating for a sustainable future, one material at a time.
Role Overview
We are seeking an ambitious Research Scientist specializing in computational materials science to drive our efforts in Molecular Dynamics (MD) simulations with a strong focus on Machine-Learned Interatomic Potentials (MLIPs).
This is a high-impact role where your expertise will be crucial for accurately modeling complex material phenomena, particularly in liquids and at solid-liquid interfaces. Your work will be integrated directly into our materials design pipeline, accelerating the discovery of advanced functional materials.
Key Responsibilities
Lead Advanced MD Simulations: Conduct large-scale molecular dynamics simulations using a variety of methods, including ab initio, classical force fields, and state-of-the-art MLIPs.
MLIP Development: Implement and fine-tune MLIPs to ensure high fidelity and efficiency in simulating target materials’ properties.
Interface Studies: Focus on the challenging and impactful application domain of liquid and solid-liquid interfaces.
Module Development: Leverage strong programming skills to collaborate with our scientific software development team to create robust, versatile, and scalable software modules for MLIP training and advanced MD execution/postprocessing.
Qualifications
Required Skills:
We are looking for candidates who have demonstrated a proven capability in AI4Materials, computational physics/chemistry, and a strong interest in engineering scientific software.
Educational Requirement: Ph.D. in Computer Science, Materials Science, Physics, Chemistry, Chemical Engineering, or a related field.
Molecular Dynamics Expertise: Strong background and extensive hands-on experience in MD simulations utilizing ab initio, classical, and Machine-Learned Interatomic Potentials (MLIPs).
MD Software Proficiency: Demonstrated expertise with common MD software and frameworks such as LAMMPS, GROMACS, or OpenMM.
MLIP Experience: Direct experience in building, training, or fine-tuning MLIPs (e.g., using frameworks like NequIP, MACE, GAP, or others).
Programming & HPC: Strong programming skills (e.g., Python, C/C++) and experience running and automating simulations on High-Performance Computing (HPC) environments.
Application Focus: Experience applying MD simulations to study complex interfaces, particularly liquid and solid-liquid systems.
Collaboration: Eager to work closely with a multidisciplinary scientific/development team to deliver production-ready computational modules.
Preferred Skills:
These qualifications are a strong plus, demonstrating your readiness for the role:
Computational Method Development: Experience with common computational materials science methods like DFT (Density Functional Theory), used for generating high-quality training data.
Software Development Mindset: Familiarity with software engineering best practices (version control, testing, documentation) relevant to scientific code.
Publication Record: A strong publication record relevant to the application of MLIPs or advanced MD methods in materials science.
What We Offer
High-Growth Environment: A unique opportunity to be part of one of the most promising start-ups in materials discovery on an ambitious path to achieve unicorn status.
Impactful Mission: Involvement in solving some of the world’s most complex challenges, directly supporting a greener and more sustainable future.
Financial Upside: Possibility to enter our warrant program at an early stage.
Culture: A welcoming, diverse, and entrepreneurial workplace located in vibrant Copenhagen, Denmark.
Work Style: A vibrant atmosphere with a flat hierarchy, open collaboration, and active idea-sharing.
Fuel: Free coffee, snacks, and even a massage chair to power your creative energy! 😉
