Dear Atomistica community,

Atomistica develops a growing collection of scientific software applications designed to support research, education, and computational workflows in chemistry, physics, materials science, and data science.

Our software portfolio includes the Atomistica Explorer Suite, a collection of browser-based scientific applications, alongside specialized desktop software for computational chemistry and physics.

Atomistica Explorer Suite

• Atomistic Explorer (previously known as Atomistica Online 2025) – An online platform featuring more than 20 scientific tools for atomistic calculations, structure generation, input-file preparation, computational workflows, and results analysis.
• Data Explorer – An online platform for scientific data processing and statistical analysis, including data cleaning, preprocessing, exploratory data analysis, and statistical methods.
• ML Explorer – An online platform for machine learning, offering tools for data preparation, regression, classification, model evaluation, interpretation, and prediction.
• Python Explorer – An interactive, browser-based Python programming environment for scientific computing and education. Users can write, execute, and explore Python programs without installing or configuring additional software.

Desktop Scientific Applications

In addition to our online platforms, Atomistica develops desktop graphical user interfaces (GUIs) for computational chemistry and physics, including applications supporting xTB, ORCA, and related computational workflows.

Our goal is simple: to make scientific computing more accessible, efficient, and practical for researchers, educators, and students worldwide.

We continuously develop and improve our applications, introduce new computational tools, and expand our software portfolio to meet the evolving needs of the scientific community.

Registration and Access

Before using our online scientific tools, please visit the Atomistica Registration Page and submit your registration request.

User registration is subject to review and approval. Once your account has been activated, you will be able to access the online tools available to your account.

After registration and account activation, you can access the individual platforms using the buttons below. Dedicated pages with additional information, documentation, and tutorials are being prepared.

Before using Atomistica software and online services, please familiarize yourself with our Terms of Use and applicable citation requirements.