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:
Start Atomistica.online
Start online xTB calculator
Start Online MOPAC calculator
Start JSmol

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

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