Welcome to DJMol Modeling Platform

DJMol is an open source (GPL v3), free, Object-oriented Modeling Platform specially designed for Computational Materials Science and Computational Chemistry.

Some of the Tasks* that DJMol can Perform/Analyze/Calculate is:

  • Molecular dynamics/ Trajectories
  • Molecular Orbitals, Partial Charges, /(projected-) Density of states, Band structures
  • Phonon/IR modes, Intensities (including velocity auto-correlation via Fast Fourier Transform)
  • UV-Vis Spectra (i.e. Time Dependent DFTB)
  • Transition State Search/ Reaction Path
  • Vibrational Modes, Reaction Rates
  • Symmetry of Structure, 2D Potential energy surfaces
  • Generate Nano-/Molecular Structures, and its Conversions
  • Cloud-file management, Cloud Data-Base on Nano structures etc.

The DJMol project evolved under the leadership of Dr.Krishna Mohan G. P., Ph.D. (Leiden), (Senior Scientific Consultant, Cycloides Research & Innovation Lab (C-RIL), Cycloides Technologies India Pvt. Ltd, Technopark (Yamuna, Special Economic Zone), Trivandrum, India.

This open source project is currently developed in conjunction with DFTB+ program which is an LGPL code developed by the Bremen Center for Computational Materials Science (BCCMS), University of Bremen, Germany. The DFTB+ program is a highly successful, fast, valence-shell electronic structure code for Atomistic Simulation, based on Density-Functional Tight-Binding theory (also known as, approximate density functional theory). Currently, more than 2000 international research groups use this program. Like DFT, the DFTB methodology is nowadays included in many of the popular but commercial molecular modeling packages (Gaussian16, Materials Studio, AMBER, ADF, etc.). In future, some of the free/LGPL codes for ab initio modeling will be added (e.g. SIESTA / OpenMD).

At present DJMol is developed for Windows platform and later it will be supported to Linux, too. For more infos please contact Dr. Krishna Mohan at: krishna.mohan@cycloides.com

Please see the below video for a Demo

(detect point group symmetry of C60 molecule using DJMol, Windows 2.1, alpha version)

DJMol, Windows 2.1, alpha version

Success Stories


360Winery is a user-friendly and end-to-end winery software that helps you track costs and manage all aspects of your winery business – from vine to wine!


Hassle-free restaurant repair app from Get Resq Ltd, trusted by leading brands like Tim Hortons, KFC, A&W, Paramount, Pizza Hut.


Paie-Roll is a simplified approach to Canada payroll, best suited for small and medium businesses.


BOLO Mobile is a photo sharing application for law-enforcement only.