Atomistica WORKSHOPS
Workshop for CONNECT 2026
WORKSHOP ON APPLICATION OF ATOMISTIC CALCULATIONS
WITHIN THE CONNECT 2026
What is CONNECT
CONNECT 2026 is an international scientific and educational conference that brings together students, early-career researchers, academics, and professionals from different countries and disciplines, with a strong focus on knowledge exchange, scientific collaboration, digital transformation, and emerging technologies.
Building on the experience and success of previous CONNECT events, the conference aims to strengthen links between researchers and institutions, particularly across the Western Balkans and the wider European Research Area, while creating opportunities for new collaborations, interdisciplinary projects, and exchange of ideas.
Through lectures, workshops, scientific presentations, and interactive sessions, CONNECT 2026 provides participants with opportunities to explore contemporary research approaches and digital tools, develop new skills, and discuss how emerging technologies are transforming science, education, and innovation.
Particular attention is given to areas such as artificial intelligence, machine learning, computational modeling, advanced materials, digital research tools, and data-driven science, demonstrating how modern computational approaches can complement experimental research and accelerate scientific discovery.
This Atomistica Online workshop contributes to the goals of CONNECT 2026 by demonstrating how accessible computational tools and AI-supported atomistic simulations can be used in molecular modeling, materials science, chemistry, and physics. Through practical examples, participants will see how advanced computational methods can be made available through intuitive online environments, supporting research, education, and interdisciplinary scientific collaboration.
For more information about CONNECT 2026, please visit the official conference website.
How to participate
Each task includes downloadable .xyz structure files and step-by-step instructions.
Participants are encouraged to perform the calculations, summarize their observations, and contact the Atomistica team for feedback or discussion.
All tasks can be completed directly online and no local software installation is required.
Tasks overview and instructions
Learn how different computational approaches (GFN2-xTB, PM7, OMOL, UMA) yield different numerical results for the same molecular geometry.
You’ll calculate the total energy of a simple molecule and see firsthand why “method matters” when applying atomistic calculations.
Visualize how a molecule relaxes from a distorted configuration into its equilibrium shape. This exercise shows the connection between molecular geometry and energy: stable structures correspond to energy minima.
Simulate the weak physisorption of hydrogen (H₂) on coronene, a molecular fragment often used to represent graphene.
This exercise connects atomistic modeling with energy-materials research, illustrating how computational tools help us understand hydrogen storage and surface interactions.