2022 - Present
Research software developer / data scientist
VITO, Belgium

As a researcher I contribute to HPC, data science, data infrastructure and data management projects that occur in the various units. Some things I'm working on:

  • Developing a library for estimating uncertainty and detect outliers in deep learning models for computer vision.
  • Developing GPU based computer vision algorithms to process huge volumes of image stream data.
  • Building a data platform for reproducible science and FAIR data management.
  • Small projects like building web scrapers and migrating Excel databases to more durable solutions.

2021 - 2022
Data and ML engineer
Data Minded, Belgium

I worked as a consultant to build data products at clients.

  • For Luminus, a large electricity and energy supplier in Belgium, I supported data scientists in the Optimization team by building data transformation pipelines using Python and PySpark. All our pipelines were containerized and ran on Kubernetes clusters managed by AWS. We mainly used the datalake architecture implemented on S3. Everything was orchestrated using Airflow deployed on Kubernetes. My main project included building automated ingestion and cleaning flows for large public weather forecasting datasets from providers like Meteofrance, KNMI and ECMWF. This data was subsequently used by data scientists to predict power output of Luminus' wind assets. I also assist data scientists in productionizing and debugging their machine learning models.

Dec. 2021
Scientific application software developer
Freelance, commissioned by Thermo Fisher Scientific

I designed and implemented Python software that calculates goniometer tilt angles necessary to set up specific diffraction conditions inside a transmission electron microscope.

2019 - 2021
Post-doctoral researcher
Max-Planck-Institut für Eisenforschung (MPIE), Germany

Researcher in the Advanced Transmission Electron Microscopy group of C. H. Liebscher.

  • I performed atomic-scale characterization with various (S)TEM based techniques of exotic materials
    • DPC and 4D-STEM on an EMPAD direct electron detector for mapping magnetic domains in SM based hard magnetic materials and correlating this with local composition
    • Investigated the atomic structure of grain boundaries in ZnO bicrystals and metalic thin-films with aberation corrected STEM
    • Studied short range order in refractory high entropy alloys with time resolved atomic resolution STEM-EDX
    • Mapped orientations of G-phase precipitates embedded in an irradiated steel using PED to elucidate their formation mechanism
    • Investigated thin films of compositionally complex carbides to correlate with fracture toughness
  • I developed data analysis routines for large (1-50 GB) transmission electron microscopy (TEM) datasets using the scientific python stack.
    • I developed a GPU accelerated algorithm for indexing selected area diffraction patterns in large 4D-STEM datasets
    • I co-developed a joint non-rigid registration implementation in Python based on regularized functional minimzation for removing scan deformation artifacts from STEM image stacks and time resolved STEM-EDX hypercubes
    • I used machine learning based techniques to quantify short-range order in high entropy alloys
    • I contributed to open source libraries in the field like HyperSpy, Pyxem, Atomap, scikit-image
  • I organized trainings and workshops around advanced data analysis with Python.
  • I co-organized working group for standardizing TEM data and metadata.
  • I managed the research group’s collective code base on Gitlab, documentation on DokuWiki, and experimental workflow annotations on eLabFTW, all on self-hosted instances.

2015 - 2019
Ph.D. Researcher
University of Antwerp and SCK-CEN, Belgium

I investigated the role of nano-sized TiC precipitates in inhibiting deleterious material degradation due to irradiation.

  • I performed heat treatments and ion irradiations on the steel, and subsequently characterized the microstructures using a wide range of techniques: microscopic imaging (TEM, SEM, FIB, LOM), chemical characterization (EDX, EELS, EPMA, APT), structural characterization (XRD, electron diffraction, EBSD) characterization, and mechanical testing (creep, tensile, hardness, nanoindentation).
  • I made extensive use of the scientific Python stack and some Matlab to analyze data from these sources.
  • I published multiple articles in top peer-reviewed materials science and microscopy journals.
  • I presented research at multiple international conferences and organized experimental collaborations with research groups in the USA, Germany and Austria.
  • I secured funding for the project primarily through the competitive scholarship program organized by the Belgian nuclear research center (SCK-CEN), as well as additional funding for experimental work from the US department of Energy (DOE) through NSUF-RTE proposals.
  • I created a cluster dynamics code for simulating point defect cluster size distributions.
  • I mentored two successful master thesis students.

2014 (August)
Research assistant
Warsaw University of Technology, Poland

Attempted to design heat treatments to create cementite-free nanobainitic microstructures in steels.

  • Used thermodynamic and kinetic modeling in combination with dilatometry to design the heat treatments
  • Verified the efficacy of the heat treatments using microstructural characterization with LOM and mechanical hardness, Charpy-V, and tensile testing


2015 - 2019
Doctor of Science: Physics (Ph.D.)
University of Antwerp, Belgium
Grade: Felicitations of the jury (Summa cum laude)
Master of Science, Materials Engineering
KU Leuven, Belgium and KTH, Sweden
Grade: Magna cum laude

Program focused on materials for nanotechnology/nanoelectronics. I spent one year at KTH in Stockholm, where the program focused on computational thermodynamics and steelmaking.

Bachelor of Science, Materials/Chemical Technology
KU Leuven, Belgium
Grade: Cum laude
International Baccalaureate (IB)
American School of Warsaw (High school), Poland
Grade: 39 point total, 7, 7, 7 for HL Mathematics, Physics and Chemistry

Peer-reviewed articles

S. Zhang, Z. Xie, P. Keuter, S. Ahmad, L. Abdellaoui, X. Zhou, N. Cautaerts, B. Breitbach, S. Aliramaji, S. Korte-Kerzel, M. Hans, J. M Schneider, C. ScheuAtomistic structures of <0001> tilt grain boundaries in a textured Mg thin film, Nanoscale 14.48 (2022) 18192-18199. doi:10.1039/D2NR05505H

H. Gopalan, A. Marshal, M. Hans, D. Primetzhofer, N. Cautaerts, B. Breitbach, B. Völker, C. Kirchlechner, J. M. Schneider, G. Dehm, On the interplay between microstructure, residual stress and fracture toughness of (Hf-Nb-Ta-Zr) C multi-metal carbide hard coatings., Materials & Design (2022) 111323. doi:10.1016/j.matdes.2022.111323

N. Cautaerts, P. Crout, H. W. Ånes, E. Prestat, J. Jeong, G. Dehm, C. H. Liebscher, Free, flexible and fast: orientation mapping using the multi-core and GPU-accelerated template matching capabilities in the python-based open source 4D-STEM analysis toolbox Pyxem, Ultramicroscopy 237 (2022) 113517. doi:10.1016/j.ultramic.2022.113517.

J. Jeong, N. Cautaerts, G. Dehm, C. H. Liebscher, Automated Crystal Orientation Mapping by Precession Electron Diffraction-Assisted Four-Dimensional Scanning Transmission Electron Microscopy Using a Scintillator-Based CMOS Detector, Microscopy and Microanalysis 27.5 (2021) 1102-1112. doi:10.1017/S1431927621012538. (arXiv pre-print available).

N. Cautaerts, E. F. Rauch, J. Jeong, G. Dehm, C. H. Liebscher, Investigation of the orientation relationship between nano-sized G-phase precipitates and austenite with scanning nano-beam electron diffraction using a pixelated detector, Scripta Materialia 201 (2021) 113930. doi:10.1016/j.scriptamat.2021.113930.

T. Wangle, N. Peeters, N. Cautaerts, T. Delloye, T. Cardinaels, J. Vleugels, M. Verwerft, Two-step alkaline thorium dioxide precipitation A low waste method for highly sinterable ThO2, J. Nucl. Mater. (2021) 152984. doi:10.1016/j.jnucmat.2021.152984.

N. Cautaerts, R. Delville, E. Stergar, J. Pakarinen, M. Verwerft, Y. Yang, C. Hofer, R. Schnitzer, S. Lamm, P. Felfer, D. Schryvers, The role of Ti and TiC nanoprecipitates in radiation resistant austenitic steel: A nanoscale study, Acta Materialia 197 (2020) 184-197. doi:10.1016/j.actamat.2020.07.022.

E. Charalampopoulou, N. Cautaerts, T. Van der Donck, D. Schryvers, K. Lambrinou, R. Delville, Orientation relationship of the austenite-to-ferrite transformation in austenitic stainless steels due to dissolution corrosion in contact with liquid Pb-Bi eutectic, Scripta Materialia 167 (2019) 66–70. doi:10.1016/j.scriptamat.2019.03.035

N. Cautaerts, R. Delville, D. Schryvers, ALPHABETA: a dedicated open-source tool for calculating TEM stage tilt angles, Journal of Microscopy 273 (2018) 189–198. doi:10.1111/jmi.12774.

N. Cautaerts, R. Delville, E.Stergar, D. Schryvers, M. Verwerft, Characterization of (Ti,Mo,Cr)C nanoprecipitates in an austenitic stainless steel on the atomic scale, Acta Materialia 164 (2018) 90–98. doi:10.1016/J.ACTAMAT.2018.10.018.

N. Cautaerts, R. Delville, E.Stergar, D.Schryvers, M. Verwerft, Tailoring the Ti-C Nanoprecipitate Population and Microstructure of Titanium Stabilized Austenitic Steels, Journal of Nuclear Materials 507 (2018) 177–187. doi:10.1016/j.jnucmat.2018.04.041.

N. Cautaerts, R. Delville, W. Dietz, M. Verwerft, Thermal creep properties of Ti- stabilized DIN1.4970 (15-15Ti) austenitic stainless steel pressurized cladding tubes, Journal of Nuclear materials 493 (2017) 154–167. doi:10.1016/j.jnucmat.2017.06.013.


N. Cautaerts, Nanoscale study of ageing and irradiation induced precipitates in the DIN 1.4970 alloy (Ph.D. Thesis, supervisor: D. Schryvers), University of Antwerp, 2019, Download link

N. Cautaerts, Optimizing Cu-Ti-Sn-Ni brazing alloys for application in diamond wire saws (Master Thesis, supervisor: J. Vleugels), KU Leuven, 2015

Thesis supervision

A. Youssef, Influence of testing conditions and thermomechanical treatments on tensile properties of the MYRRHA cladding steel DIN 1.4970, FH Aachen, 2018, Download link

R. Wuyts, Influence of thermo-mechanical treatments on recrystallization behaviour in the MYRRHA cladding material DIN 1.4970, KU Leuven, 2017, Download link.


  • I have a small YouTube channel with tutorial videos, e.g. on how to do GPU programming with python
  • Teach basics of TEM in SURMAT, Online, August 2021
  • Teach python data visualisation and image processing, Online, April 2021
  • Stanford's Code in place section leader teaching python programming, Online, April 2021
  • Lecture on the basics of radiation materials science for MPIE colleagues, Online, April 2021
  • TEM demonstrator for TEM course, H.H.U. Düsseldorf, January 2021
  • TEM demonstrator for EMAT summer school, Antwerp, June 2019
  • Daily supervision and instrument training for various interns and master students from 2015 to 2019

Research stays

March 2019
Atom probe tomography experiments at FAU Erlangen, Germany, in collaboration with Prof. P. Felfer.
October 2017
Nanoindentation experiments at the University of California, Berkeley, USA, in collaboration with Prof. P. Hosemann
October 2017
Focused ion beam and atom probe tomography experiments at the Center for Advanced Energy Studies (CAES) in Idaho Falls, USA
April 2017
Ion irradiation experiments at the University of Michigan in Ann Arbor, USA


Solutions Architect - Associate
Linux Foundation
CKA: Certified Kubernetes Administrator

Conference contributions

Invited talks
  • Effect of ion irradiation on austenitic stainless steel at low temperatures, MS&IA, 2018, Warsaw, Poland
  • eLabFTW for materials science and microscopy, eLabFTW users meeting at university Clausthal, 2021, Online
  • Tips, tricks, and tools for re-producible materials science (Tutorial), BigMax summer school, 2021, Online
  • Approaches to FAIR transmission electron microscopy data, BiGmax Workshop, 2021, online
  • Using eLabFTW for materials science, FOSDEM, 2021, online
  • Pushing TEM data analysis beyond the limits of proprietary software, EMC, 2020, online
  • Pushing TEM data analysis beyond the limits of proprietary software, MSE, 2020, online
  • The influence of prior heat treatment on the microstructural evolution of Ti-stabilized austenitic steel under ion irradiation, EMRS Fall Meeting, 2019, Warsaw, Poland
  • Effect of ion irradiation on austenitic stainless steel at low tempera- tures, IMC19, 2018, Sydney, Australia
  • TEMtilt (ALPHABETA): a tool for calculating tilt angles on a double-tilt stage, IMC19, 2018, Sydney, Australia
  • Relationship between microstructure and mechanical properties of heat treated 15-15Ti austenitic stainless steel for nuclear fuel cladding applications, EUROMAT, 2017, Thessaloniki, Greece
  • Microstructural evolution of cold worked DIN 1.4970 (X10 CrNiMoTiB 15 15) steel after heat treatments at 600 and 800 °C, NuMat, 2016, Montpellier, France
  • TEM data, metadata and the sample description problem, BiGmax workshop, 2020, online
  • The role of Ti and TiC in Ti-stabilized austenitic steel under ion irradiation, IAMNano, 2019, Düsseldorf, Germany


  • Laureate European Nuclear Society (ENS), best Ph.D. thesis contest (2020)
  • Finalist Belgian Nuclear Society (BNS), Young generation paper contest (2020)
  • Finalist Belgian Nuclear Society (BNS), Young generation paper contest (2018)
  • Best poster at Lead-Bismuth summer school (2016)


  • Machine learning by Andres Ng (Coursera)
  • Harvard CS50 (edX)

Grants and scholarships

  • Ph.D. scholarship from SCK-CEN on the topic: Investigation of the influence of thermo-mechanical treatments on microstructure and mechanical properties of Ti stabilized 15Cr-15Ni austenitic stainless steel, 2015
  • NSUF-RTE grant on the topic: Low temperature Fe-ion irradiation of 15-15Ti steel in different thermo-mechanical states, 2017, proposal no. 864
  • NSUF-RTE grant on the topic: Characterization of ion irradiated 15-15Ti steel by APT, 2017, proposal no. 930
  • NSUF-RTE grant on the topic: Hardness profiling of ion irradiated 15-15Ti cladding steel using CSM nano-indentation, 2017, proposal no. 1023

Reviewing activities

  • Nuclear Science User Facilities (NSUF) rapid-turnaround (RTE)
  • Journal of Materials Engineering and Performance
  • Acta Crystallographica Section B
  • Engineering Computations
  • Journal of Microscopy
  • Materials Science and Engineering: A

Memberships and committees

  • Belgian Nuclear Society member
  • Organizing member of software taskforce at MPIE

Coding projects


ALPHABETA is a tool for calculating TEM stage tilt angles necessary for setting up certain diffracting conditions on a crystalline specimen.
TEMMETA is a library to facilitate common TEM data manipulation operations. I no longer maintain it and aim to merge most of the functionality into HyperSpy.
A tool for converting TVIPS-camera 4D-STEM data into other formats such as the ASTAR blo and Hyperspy .hspy formats.
A command line tool for printing QR code stickers for eLabFTW database entries. Ideal for digitally managing physical samples.
A python wrapper around the C++ match-series code for joint non-rigid-registration of images. Currently working on re-implementing the algorithm purely in python with the help of B. Berkels.


Hyperspy is an open source n-dimensional data analysis and visualization toolbox focused on microscopy and spectral data such as EDX and EELS. I fixed some bugs and added features to the Velox EMD reader and added a reader for TVIPS image stream files.
Pyxem is a hyperspy extension focused on 4D-STEM and PED data analysis. I contributed additions to the way diffraction patterns are calculated and significantly sped up the orientation indexing procedure.
Atomap is a tool for analyzing atomically resolved images. I sped up a number of nearest neighbor related algorithms and am working on supporting real-space strain measurements.
Scikit-image is a general purpose image processing library. I added an N-dimensional butterworth filter.
eLabFTW is an electronic lab notebook application. I contributed to the containerization and automated CD workflow to create multi-architecture Docker images.


Transmission electron microscopy, Focussed ion beam, Scanning electron microscopy, Atom probe tomography, X-ray diffraction, nanoindentation, hardness testing, Charpy-V testing, tensile testing
Programming languages
Python, C, matlab, bash, SQL, Java, Rust, HTML, CSS, LaTeX
Data analysis
numpy, scipy, pandas, scikit-learn, scikit-image, TensorFlow, OpenCV, PyTorch
Data visualisation
Matplotlib, plotly, gnuplot
Big data/HPC
PySpark, Dask, cupy, numba
Docker, Kubernetes, Github actions, git, vim, Airflow
Gimp, Inkscape, Blender
Soft skills
Technical communication, project management, working in multidisciplinary teams


  • Languages: Dutch (mothertongue), English (proficient), French (intermediate), German (basic), Spanish (basic)
  • conda-forge package contributor and maintainer
  • Hobbies: piano, chess, blogging, running amateur math, open-source software development