Welcome to atomistica.online

ONLINE molecular modeling platform and resources for atomistic calculations

🚀 Atomistica.online 2025 – New Version Update & Important Changes!

Dear Atomistica Community,

We’re excited to announce that a new version of Atomistica.online 2025 is about to be launched! 🎉 This update brings a significant change: all individual applications have now been integrated into a single, larger application, making the platform more efficient and easier to maintain. Atomistica has been used frequently, putting the server under heavy stress, and we have spent a lot of time simply restarting everything to keep it running. To address this, over the past months, Sanja and I have been working hard to improve the platform’s performance, stability, and user experience, and we have some important updates to share.

🔹 What’s New?

👉 Unified Application Structure – Due to frequent server stress and system inefficiencies, we have now integrated all individual applications into a single, larger application. This change significantly reduces system overhead, enhances performance, and makes maintenance much more efficient.
👉 Mandatory Registration & Login – To ensure better stability and resource management, all users will now need to register and log in to use atomistica.online 2025.
👉 Enhanced Stability – Even if the server goes down, the new system makes it easier to reset and restore operations quickly.
👉 Migration to a Virtual Machine – To provide a more stable and reliable experience, we will soon replace our current server with an online virtual machine.

📌 Important Information for Registration

To use Atomistica.online 2025 and all its online tools, registration is now required.

  • Academic users must provide an official institutional email for verification.

  • 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

(You must be registered to log in)

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

Papers about atomistica.online hve been published in “Molecular Simulation” journal. If you use tools of atomistica.online for your teaching or research, 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: 10.1080/08927022.2022.2126865

Download citation as .ris file (right click – save link as)

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 

Download citation as .ris file (right click – save link as)

By citing this paper you support this project and enable further development.

Also, please consider supporting this project through Patreon

https://www.patreon.com/atomista

If you have questions or comments, feel free to contact us: stevan.armakovic@gmail.com