We are pleased to present, a web application containing tools for atomistic calculations. All tools developed within this project are freely available at the website:

We also published an article about this project in „Molecular Simulation“ journal, available at this link: 

When we started with this project, our primary task was to develop an online tool for generating input files for ORCA, one of the most popular molecular modeling codes. We worked for some time on the web application, and at some moment in time, we decided to do more than just a web application with a single tool. We decided to try developing other tools that might be useful for the scientific community applying atomistic calculations. We also decided to host tool on a separate website. 

As soon as we finished an online input generator for ORCA, we started working on a paper where was presented to the scientific community. By the time that paper was accepted for publication in “Molecular Simulation”, we had developed more tools and now hosts four significant tools for atomistic calculations:

  • Input generator for ORCA modeling package
  • ADME calculator (tool for calculating best-known drug likeness parameters)
  • Detonation PROperties calculator (tool for calculating detonation velocity and detonation pressure of CHNO explosives using Kamlet-Jacobs equations)
  • Online xTB calculator (tool that runs xtb program for GFN-xTB calculations, developed by Prof. Grimme and coworkers)

Many new tools and tutorials related to atomistic calculations are on the way. Running one more website and a server for online xtb calculations requires a significant amount of resources. \

Our supporters can help through the Patreon platform. Feel free to visit the following page: