Education and Experience¶
Apr 2025 - present
Research Group Leader
Atomistic Simulation of Thermodynamic Properties, Atomistic Modelling and Simulation, ICAMS, Ruhr University Bochum
Development and application of atomistic simulation methods to calculate thermodynamic properties of materials and construct phase diagrams. A focus on machine learning interatomic potentials, in particular the atomic cluster expansion and its extensions (ACE, GRACE) to deliver ab initio accuracy at greatly reduced computational cost. Another key activity is the development and maintenance of scientific software and computational workflows that integrate every step of the research process in a reproducible and reusable manner.
Jan 2025 - present
Software Developer
ACEworks GmbH, Bochum
Development of infrastructure for foundational machine learning interatomic potentials, including the deep-learning-based GRACE and the ACE family, in JAX and TensorFlow. Building customer-facing analysis, benchmarking, and workflow tooling for MLIP deployment in industry.
Feb 2022 - Mar 2025
Research Associate
Computational Materials Design, Max Planck Institute for Sustainable Materials
Developing software and workflows to enable FAIR and reproducible research in Materials Science as part of the NFDI-MatWerk consortium. My work includes the development of the open-source workflow environment pyiron, providing open-source access to software using conda-forge, and organisation of training and workshops.
Oct 2020 - Feb 2022
Research Associate
Atomistic modelling and simulation, ICAMS, Ruhr Universität Bochum
Developing automated tools for testing and validation of material properties predicted by interatomic potentials as part of DFG project 405621217. My work also includes development of Machine Learning Atomic Cluster Expansion interatomic potentials.
Aug 2018 - Oct 2020
Doctoral candidate
Atomistic modelling and simulation, ICAMS, Ruhr Universität Bochum
Doctoral student as a part of the International Max Planck Research School for Interface Controlled Materials for Energy Conversion and working in the group Atomistic simulation of the kinetics of phase transformations. Project is the study of nucleation during solidification in transition metals using atomistic simulation methods like transition path sampling.
Aug 2016 - Aug 2020
Student assistant
Atomistic modelling and simulation, ICAMS, Ruhr Universität Bochum
Developing and testing of a python wrapper for transition interface sampling. Work responsibilities included developing code to implement the method, testing of the code, maintaining a repository and wiki, creating examples and tutorials.
Oct 2012 - Jun 2014
Assistant manager, Manufacturing
Commercial vehicles axles, Tata Motors Ltd., Pune, India
Monitoring and planning for daily production, inventory, productivity, cost and quality targets. Identification of customer quality issues and effective resolution.
2021: Doctor of Engineering
Department of Mechanical Engineering, Ruhr Universität Bochum
2018: Master of Science in Materials Science and Simulation
ICAMS, Ruhr Universität Bochum
2012: Bachelor of Technology in Mechanical Engineering
National Institute of Technology Calicut