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
  • Desktop program for running and monitoring ORCA calculations (available for Windows and Linux)
  • Online SHERMO calculator
  • Online RDG calculator
  • Online TDOS and PDOS plotter
  • Online output file analysis (Get information about energies of HOMO, LUMO, dipole moment and global reactivity descriptors)
  • Online input generator for the QCxMS program for simulation of mass spectra

Read the latest articles and tutorials

Use buttonS below to start applications

Main atomistica application

The main atomistica.online application containing tools for generating input files, analyzis of output files, generation of conformers, calculation of ADME and detonation properties, etc

Online semiempirical calculators

Online applications for running semiempirical calculations with xtb and MOPAC2016 programs. Perform calculations directly from a web browser, you don’t have to install anything. Just use our user friendly interface to upload structure and setup calculations

Automatization of selected Multiwfn procedures

Online applications to easily setup and run selected Multiwfn procedures and to obtain publication-ready figures with just a few mouse clicks. All Multiwfn calculations are run on our server


Run the SHERMO program made by Prof. Tian Lu directly from your web browser. Use our user-friendly interface to setup calculations and get publication-ready figures of temperature/pressure dependence of pressure thermochemical parameters.

Online QCxMS input generator

Generate with ease an input file for the QCxMS program to simulate the mass spectra of a molecule.

Analyze output file and get global descriptors

Analyze your output file made by ORCA, GAMESS or Gaussian with a single click and get HOMO, LUMO energies, global quantum molecular descriptors, dipole moments, frequencies and extract the geometry

If you didn’t use ORCA, GAMESS or Gaussian, you can manually extract HOMO and LUMO energies, insert it in this application and easily  get global reactivity descriptors

Tools for generation and visualization of structures

Use JSME editor to draw structure and to export it to some of the most frequently used formats. Use JSMOL viewer to visualize structures.

ORCA job launcher and monitoring tool (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. Monitor the progress of calculations and computing resources in realtime

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

Stevan Armaković and Sanja J. Armaković
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


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