Atomistica WORKSHOPS
Workshop for A-SIDE online school
WORKSHOP ON APPLICATION OF ATOMISTIC CALCULATIONS WITHIN THE A-SIDE INITIATIVE
What is A-SIDE project
Alliance for Sustainable Product Innovation in a Data-Driven Economy (A-SIDE) is a European initiative that serves as a hub for innovation and entrepreneurship in Deep Tech, focusing on advanced manufacturing, advanced materials, and AI-driven data analytics.
Supported by the EIT HEI Initiative, A-SIDE aims to strengthen collaboration between universities, research institutions, and industry partners across Europe. Its core mission is to promote sustainable product design and smart manufacturing practices, helping industries transition toward a circular, energy-efficient economy.
Through a combination of training, mentorship, and technology transfer, A-SIDE empowers students, researchers, and professionals to integrate AI, machine learning, and advanced materials into real-world innovation.
Applications of these technologies span sectors such as aerospace, pharmaceuticals, biomedical engineering, and robotics — where adaptive, data-driven solutions reduce waste, optimize performance, and enable sustainable growth.
This Atomistica Online workshop contributes to the A-SIDE goals by demonstrating how AI-supported atomistic simulations can accelerate research in energy materials, molecular design, and computational innovation, showcasing accessible digital tools that embody the project’s vision of a sustainable, data-driven future.
For more information on A-SIDE project, feel free to visit the official website of the project – https://a-side-project.eu/
A-SIDE Online School: Sustainable Product Design in a Digital Age
From November 3 to November 6, the A-SIDE project organized an online school titled “Sustainable Product Design in a Digital Age”
One of the lecturers was Dr. Stevan Armaković, who delivered two lectures focused on the role of computational science and digital innovation in modern materials research.
The first lecture, “The Role of Atomistic Calculations in Energy Materials Research: From Hydrogen Capture to Battery Innovation” demonstrated how modern atomistic simulations can be applied to study some of today’s most critical challenges in energy materials research. The second lecture, “Deep Tech in the Browser: Building Global Access to Atomistic Calculations for Molecular Research” showcased how advanced atomistic modeling can now be performed directly from a web browser, using accessible online tools.
In this context, Atomistica Online plays a significant role, offering a suite of freely available tools that make computational research accessible to a wide community of scientists, educators, and students.
Interactive Homework – Explore Atomistica Online
As part of the A-SIDE Conference on Advanced Materials for Sustainable Energy, participants are invited to explore Atomistica.online through a short, interactive homework assignment.
This activity is designed for beginners in atomistic modeling who wish to experience, in a simple and intuitive way, how quantum-chemical and semiempirical methods help us understand molecules and materials.
Using the free online tools available on Atomistica.online, you will complete three compact tasks that illustrate the essential stages of computational molecular research, from energy evaluation and geometry optimization to molecule-surface interaction.
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.