Welcome to atomistica.online
ONLINE molecular modeling platform and resources for atomistic calculations
Welcome to scientific tools of Atomistica
Dear Atomistica community,
The three main scientific products of Atomistica are:
- Atomistica.online 2025 (online platform with 20+ online tools for atomistic calculations, input file generation and output analysis),
- Desktop GUIs for xTB and ORCA, and
- DataExplorer.online (online platform with online tools for statistical analysis of data).
You can access these products by clicking the buttons bellow. The dedicated pages about these tools are in preparation.
Before using tools, it is mandatory to read the Rules of usage page.
- Free for academic research and teaching
- Mandatory registration and citations
- Only available commercially
- Mandatory registration and citations
- Free for academic research and teaching
- Citations are mandatory
Desktop applications
xtb GUI (v. 1.20)
added batch job functionality (September 2, 2024) windows version only, for now
added visualization with Jmol (February 26, 2024)
Intuitive desktop application, developed to simplify the setup, execution, and monitoring of your calculations with the xtb program. Available for Windows and Linux. The new version is integrated with Jmol for visualization
ORCA GUI (v. 1.10)
Run and monitor your ORCA calculations with ease. No need to use a command prompt, just import your input file and press the Run button. Real-time monitoring of calculation progress and computing resources
3rd party tools for visualization of structures
Use JSME editor to draw structure and to export it to some of the most frequently used formats
Use JSMOL viewer for 3D visualization of structures
Other, non-atomistic, applications
Forget about large excel tables and search Stanford top 2% lists with ease
Citation policy
Papers describing Atomistica.online and its tools have been published in Molecular Simulation and Computation. If you use Atomistica Online 2025 or any other application from Atomistica.online in your teaching, research, or publications, it is mandatory to cite the following papers:
Stevan Armaković and Sanja J. Armaković
ATOMISTICA.ONLINE – WEB APPLICATION FOR GENERATING INPUT FILES FOR ORCA MOLECULAR MODELING PACKAGE MADE WITH THE ANVIL PLATFORM
Molecular Simulation, 49 (1) (2023), 117 – 123, DOI: 10.1080/08927022.2022.2126865Stevan Armaković and Sanja J. Armaković
ONLINE AND DESKTOP GRAPHICAL USER INTERFACES FOR XTB PROGRAM FROM ATOMISTICA.ONLINE
Molecular Simulation, 50 (2024), 560 – 570, DOI: 10.1080/08927022.2024.2329736Stevan Armaković and Sanja J. Armaković
PREDICTING PROPERTIES OF IMIDAZOLIUM-BASED IONIC LIQUIDS VIA ATOMISTICA.ONLINE: MACHINE LEARNING MODELS AND WEB TOOLS
Computation, 13(9) 2025, 216, DOI: 10.3390/computation13090216
This file can be imported into your preferred reference manager (e.g., Zotero, Mendeley, EndNote) for convenient citation.
Some of our applications integrate external programs, libraries, or methods on the backend. In such cases, each tool provides a clear reference to the original source where users can find information about what should be cited. Users are therefore responsible for consulting the provided source and following its citation guidelines, in addition to citing Atomistica.online papers.
Proper citation is essential for supporting ongoing development, sustaining open access, and recognizing the scientific contributions behind Atomistica.online.
Also, please consider supporting this project through Patreon
If you have questions or comments, feel free to contact us: office@atomistica.online