Welcome to atomistica.online

ONLINE molecular modeling platform and resources for atomistic calculations

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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 and Important Information section.

Start atomistica.online 2025
  • Free for academic research and teaching
  • Mandatory registration and citations
  • Currently we are testing the new app, so logging is not necessary
Start DataExplorer
  • Only available commercially
  • Mandatory registration and citations
Download Desktop GUIs
  • Free for academic research and teaching
  • Citations are mandatory
Go to registration

📌 Important Information

Atomistica.online 2025 is currently in test phase, so registration is not needed at present. To use DataExplorer.online, registration is required. Other important information are as follows:

  • Atomistica.online 2025 is free for academic research and teaching. DataExplorer.online is available only commercially

  • Once log in is required, academic users of Atomistica.online 2025 must provide an official institutional email for verification.

  • For free academic research and teaching using Atomistica.online 2025, if you use Gmail or any non-official email, you’ll need to prove your affiliation (e.g., a published paper linking your email to an institution, a recommendation from an Atomistica user, or a letter from your lab/department).

  • Accounts will be validated within 48 hours after registration.

⚡ Please read the Rules of Usage page

Before using tools of this platform, it is mandatory to read and comply to the Rules of Usage page. By registering for the usage of atomistica and by using its tools, you agree with what is written at the Rules of Usage page

We appreciate your continuous support and look forward to providing you with an even better molecular modeling platform! If you have any questions, feel free to ask here or contact us.

All the best,
Stevan & Sanja

Start atomistica.online 2025

(You must be registered to log in)

Go to registration

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)

xtb GUI for windows
xtb GUI for Linux

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)

ORCA GUI for windows
ORCA GUI for Linux

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

JSME Editor

Use JSME editor to draw structure and to export it to some of the most frequently used formats

JSmol Viewer

Use JSMOL viewer for 3D visualization of structures

Other, non-atomistic, applications

Search Stanford lists

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:

  1. 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: 10.1080/08927022.2022.2126865

  2. Stevan Armaković and Sanja J. Armaković
    ONLINE AND DESKTOP GRAPHICAL USER INTERFACES FOR XTB PROGRAM FROM ATOMISTICA.ONLINE
    Molecular Simulation, 50 (2024), 560 – 570, DOI: 10.1080/08927022.2024.2329736

  3. Stevan 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

Download .RIS file with Atomistica publications

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

https://www.patreon.com/atomista

If you have questions or comments, feel free to contact us: office@atomistica.online