A powerful and scalable computational tool
    for solid state chemistry and physics.


    Buy CRYSTAL is easy and convenient.
    Choose now the most suitable license for you.


    Out of the box solutions that include all the hardware and software
    components needed to efficiently use CRYSTAL.



Crystal is a general-purpose program for the study of crystalline solids. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations.


MPP extension

The massive parallel version (distributed memory) of CRYSTAL14 is supplied as object files Unix/Linux/MacOSX for a number of supported architectures.


CRYSCOR extension

CRYSTAL14 for Windows is supplied as self extracting file, including the graphical package Crgra, and a Windows interface to prepare the input and submit jobs.

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CRYSTAL in the world

Sony     Imperial College London     AIST     Harvard University     SARA     CINECA     Pfizer Inc     AstraZeneca AB     EDF R&D     BSC-MareNostrum     University of Cambridge     Caltech     ENI     ARCHER     MIT     Saint-Gobain Recherche     CINES     Cilag     Bristol-Myers Squibb R&D     Stanford University


CRYSTAL lets you perform consistent studies of the physical and chemical properties of molecules, polymers, surfaces and crystalline solids:

  • Structural features
  • Vibrational properties
  • Electronic structure
  • Magnetic properties
  • Dielectric properties
  • Elastic properties

Crystal Solutions

Crystal Solutions team is specialized in delivering CRYSTAL oriented and ready to use solutions, able to meet customers specific issues.
To rely on a qualified and serious partner means getting the maximum from your investment throughout all the systems life cycle. Read more »

Latest news

CRYSTAL special offer for Computer Centres - CRYSTAL with its massive parallel (MPP) extension is one of the few software products able... Read more »

MPPcrystal Features and Projects - MPPcrystal is the CRYSTAL extension that allows to reach an improved scaling in parallel execution... Read more »

CRYSTAL14 v1.0.3 released - The CRYSTAL Team is pleased to announce the release of CRYSTAL14 v1.0.3 (released on 03/09/2014). Read more »

CRYSTAL14 released! - The CRYSTAL Team is pleased to announce the release of CRYSTAL14 (v1.0.1). CRYSTAL14 is... Read more »