Welcome to atomistica.online

ONLINE molecular modeling platform and resources for atomistic calculations

Welcome to atomistica.online. Currently, atomistica.online contains following tools:

  • ORCA input generator
  • PSI4 input generator (in initial stage of development)
  • Output analyzer (in initial stage of development)
  • ADME calculator
  • Birch-Murnaghan equation of state fitter (in initial stage of development)
  • DEtonation PROperties (DEPRO) calculator
  • Online xTB calculator 
  • Online MOPAC calculator
*online xTB and MOPAC calculators are currently tools separated from the main application, because it is easier to maintain them 🙂
 
Use the button below to start applications:

Paper about atomistica.online has been published in “Molecular Simulation” journal. If you use atomistica.online for your teaching or research, please cite that paper:

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

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