Fritz-Haber-Institut PhD Students Shine at Prestigious CECAM/Psi-k Flagship School

Five PhD students from the Department of Theory at the Fritz-Haber-Institut der Max-Planck-Gesellschaft have made a significant impact at the recent CECAM/Psi-k Flagship School on Machine Learning Interatomic Potentials (ML-IP 2023). Patricia König, Kyeonghyeon Nam, Tabea Huss, Federico Civaia, and Sina Jennifer Ziegler secured their in-person spots at the highly competitive event held in November.

Patricia König Wins Best Poster Award

Patricia König, whose research focuses on modelling the active site in SOEC OER catalysts, was awarded the Best Poster for her work titled "The symbiosis of MLIPs and generative models - A guide to an efficient physics-enhanced training routine." This recognition underscores the quality and relevance of her research in the field.

The PhD Students and Their Research

Joining Patricia were Kyeonghyeon Nam, who is working on machine learning assisted realistic description of catalytic centers on M1 catalyst surfaces ; Tabea Huss, focusing on machine learning of solid-state electrolyte interfaces; Federico Civaia, whose research ab initio NMR parameters prediction in solid-state electrolytes for lithium ion batteries applications, , molecular dynamic, solid-state nuclear, and magnetic resonance; and Sina Jennifer Ziegler, who is studying cathode-stable hybrid solid-state electrolytes.

About MLIP 2023

MLIP 2023 is a CECAM & Psi-k hybrid school aimed at young and early-career researchers interested in using machine learning interatomic potentials (ML-IP) in their research. The school has two main goals:

• To give researchers a solid introduction to the basic scientific techniques of designing, fitting, and validating MLIPs for chemical/material systems.
• To provide a platform for those interested in using MLIPs to connect with those involved in MLIP development to accelerate the adoption of ML techniques in the wider atomistic simulation community.

The school was the second edition of the MLIP 2021 workshop, and took place in person at Aalto University in Espoo, Finland between the 6 and 10 of November 2023. Remote, online participation was also possible as it was the case of another PhD student from the Theory Department, Yuandong Wang, successfully accepted for online contribution.

The school consisted of keynote lectures on different topics of MLIP as well as hands-on tutorials that allowed the participants to apply the explained concepts to relevant toy cases and also their own research.

Looking Forward

The success of the FHI PhD students at the CECAM/Psi-k Flagship School is a testament to their hard work and dedication. It also highlights the institute's commitment to fostering the next generation of researchers in the field of atomistic modelling. We look forward to their future contributions and successes.