SERVICES & PRODUCTS

SIESTA clever implemented methods and scalability allow simulating systems containing thousands of atoms, out of reach of many other ab-initio DFT code. However, it cannot go beyond certain

SIESTA utility can be increased when use in conjunction with other codes.

In our research of the perfect set of tools to help industry in material designed we established collaboration with other codes.

JSOL
SCM
GW
ASE
Aiida

JSOL

Since 2016 SIMUNE…

J-OCTA is a material property analysis software that predicts material properties from atomic scale to micrometer scale on a computer when developing a wide range of materials such as rubber, plastics, thin films, paints and electrolytes. It can be used as a knowledge discovery tool to understand complicated phenomena and physical properties which could not be grasped only by experiment results.

If you want to know more, please visit the page https://www.j-octa.com/functions/#inner_link08.

SIESTA interfacial energy tool

This tool gives an easy way to evaluate interaction energies between a surface and a molecule with SIESTA. It is possible to estimate surface adsorption energies from the interaction energy curve. Based on the interaction energies, force field parameters for molecular dynamics simulation can be estimated.

SCM

GW

ASE

Aiida

Codes We Support

  • SIESTA
  • ANT
  • XCHEM

Discover SIMUNE Case Studies

Simulation of materials properties nowadays is used for broad variety of tasks to solve materials-related challenges. Learn more about application areas.

Case Studies

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