News | Modelling and Theory of Materials

ElastiCrys project has started

Wed, 28 Oct 2026 00:00:00 +0000

Our new project will use machine learning to explore the elastic properties of molecular crystals.

The ElastiCrys project started on 12 October 2026. Led by Ivor Lončarić and funded by the Croatian Science Foundation, the project will develop machine-learning methods to predict the elastic properties of molecular crystals.

The team will screen crystal structures to create an open, searchable database of elastic properties, identify unusual mechanical responses, and validate promising predictions through experiments.

Read more about the project and its team on the ElastiCrys project page.

Announcing Master Thesis Topics (2026)

Wed, 04 Mar 2026 00:00:00 +0000

Our group is announcing five master thesis topics related to atomistic modelling of materials.

The available topics and supervisors are:

Univerzalni strojno naučeni modeli za atomističke simulacije (Ivor Lončarić)
Using machine-learned interatomic potentials to calculate excited-state properties of nano-porous graphene (Bernhard Kretz)
Physics-informed machine learning of Hamiltonians for nano-porous graphene (Bernhard Kretz)
Simulacije kvazi-dvodimenzionalnih hibridnih halogenidnih perovskita iz prvih principa (Juraj Ovčar)
Simulacije visokoentropijskih slitina na bazi volframa za fuzijske primjene (Juraj Ovčar)

Click here to read the abstracts of the topics and send us an email if you want to learn more.

Atomistic Modelling School 2025 Successfully Concludes

Wed, 17 Dec 2025 00:00:00 +0000

More than 60 participants attended three days of lectures and practical hands-on sessions.

A wide variety of topics were covered at the Atomistic Modelling School 2025 (AMS25): ab initio density functional theory, electron-phonon interactions, classical force-fields, quantum transport and machine-learning, to name a few. The participants also had the opportunity to get first-hand practical experience in performing simulations on their own machines.

The teaching resources we created for AMS25 are free and publicly available:

Lecture slides
Installation instructions and exercises for the hands-on sessions, including a virtual machine with preinstalled software

We were delighted to see such strong interest in the school.

We are especially proud that more than 50% of the participants were undergraduate students. We hope that we have provided them not only with technical knowledge, but also with insights into professional research and an opportunity to interact with researchers at different career stages. The future of atomistic simulations in Croatia looks bright!

Finally, we thank the Institute of Physics for co-organizing AMS25, providing the lecture hall and organizing the coffee breaks.

We hope that AMS25 marks the beginning of a long-standing tradition. See you at AMS2X!

Congratulations to Bruno Mladineo, PhD!

Tue, 16 Dec 2025 00:00:00 +0000

On December 16 2025, Bruno Mladineo defended his PhD thesis:
Modelling of Complex Materials Using Machine-Learned Interatomic Potentials.

Supervised by Ivor Lončarić, Bruno employed machine-learned interatomic potentials to investigate organic molecular crystals with extreme anisotropic thermal expansion and thermosalient phase transitions, as well as femtosecond laser-induced dynamics of molecules on metallic surfaces.

Click here to read more and download the thesis.

In 2021, Bruno defended his master’s thesis, also supervised by Ivor Lončarić. His master thesis dealt with the Structure and Properties of Two-Dimensional Dion-Jacobson Perovskites.

Bruno worked as a research assistant in our group at the Ruđer Bošković Institute from 2021 to 2025. He (co-)authored six scientific publications.

Congratulations to Bruno from the Modelling and Theory of Materials Group!

We are organizing the Atomistic Modelling School 2025!

Wed, 01 Oct 2025 00:00:00 +0000

We’re organizing a 3-day school in atomistic modelling of materials in Zagreb, Croatia.

AMS25 is primarily intended for undergraduate students, but it is open to everyone.

The school will be held on three Wednesdays in December:

December 3 2025, 09:00 - 17:00
December 10 2025, 09:00 - 17:00
December 17 2025, 09:00 - 17:00

in the lecture hall of the Institute of Physics (Zagreb, Croatia).

Read more about the school in the Teaching section and apply here!

The application deadline is November 9 2025, 23:59.

Hello, World!

Mon, 22 Sep 2025 00:00:00 +0000

The website of the Modelling and Theory of Materials Group has been launched!

The site is still work in progress.