Materials Studio

Materials Studio is a modeling and simulation environment designed to allow to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. With it one can construct, manipulate and view models of molecules, crystalline materials, surfaces, polymers, and mesoscale structures. Materials Studio includes quantum, atomistic (or “classical”), mesoscale, and statistical methods that enable one to evaluate materials at various particle sizes and time scales. It also includes tools for evaluating crystal structure and crystal growth.

Licenses Software subject to license fees
Categories Sample simulation Visualization Spectroscopies DFT/HFT Crystallography Modelling Molecular Dynamics Computational Chemistry
Software Requirements -
Hardware Requirements -
Platforms Linux Windows
Languages Perl
Input Formats There are no input formats associated to this software.
Output Formats There are no output formats associated to this software.
Contact email,
  • ESRF:

Site licence V8 Installed on rnice; usage instructions under OAR here: will be replaced in due course by the most recent version, The front end (GUI) of Materials Studio must be installed on individual PC. Downloadable from: P:\EXP\SoM\Accelrys\MaterialsStudio_2016 along with the sub-package Discovery Studio in P:\EXP\SoM\Accelrys\DiscoveryStudio17.

  • ILL:

Materials Studio 2016. Downloadable from here. Site license (License server: To run jobs in cluster: Server Gateway: + Port 18889

Documentation / Tutorials

Some help can be found here:


Diverse references to be found here:

Instruments ID22 (ESRF) ID28 (ESRF)
This software is used at these institutes
No example datasets have been uploaded for this software.