Research Scientist: AI4Materials, Molecular Dynamics & Machine Learned Interatomic Potentials

PhaseTree; København; On-site; DKK 780,000 - 1,020,000; Full time

Benefits offered by this job

Warrant program

Copenhagen office

Free coffee & snacks

Massage chair

Job summary

PhaseTree, a Copenhagen-based materials discovery company, seeks a Research Scientist specialized in computational materials science to advance MD simulations with MLIPs. Your work will drive the materials design pipeline, focusing on liquids and liquid–solid interfaces to accelerate discovery of advanced materials.

You will lead MD simulations, develop MLIPs, and collaborate on software modules for training and postprocessing in a high-impact, collaborative team environment in Copenhagen,

Qualifications

• Ph.D. in Computer Science, Materials Science, Physics, Chemistry, Chemical Engineering, or related field.
• Strong background in MD simulations: ab initio, classical, and MLIPs.
• Experience with MD software: LAMMPS, GROMACS, or OpenMM.
• Direct MLIP experience: training or fine-tuning MLIPs (NequIP, MACE, GAP, etc.).
• Programming skills in Python and C/C++ and HPC environment experience.
• Experience applying MD to liquids and solid–liquid interfaces.

Responsibilities

• Lead large-scale MD simulations using ab initio, classical, and MLIPs.
• Develop and fine-tune MLIPs for accurate material property predictions.
• Study liquid and solid–liquid interfaces and related phenomena.
• Collaborate to create robust software modules for MLIP training and MD execution/postprocessing.
• Work with a multidisciplinary team to deliver production-ready computational tools.

Skills

MD simulations

MLIPs

Programming

HPC

Education

Ph.D. in a relevant field

Tools

LAMMPS

GROMACS

OpenMM

Job description

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!