Even more powerful!
    Never stop exploring solid state chemistry and physics with CRYSTAL


    A modern and easy to use visualization environment for plotting
    properties of crystalline solids


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



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 CRYSTAL23 is supplied as object files Unix/Linux/MacOSX for a number of supported architectures.


WINDOWS extension

CRYSTAL23 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


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

We are pleased to announce that CRYSTAL23 has been released! ­ - This new version of the program has been optimized and made more efficient in many... Read more »

LATEST NEWS - The recently revised consistent basis sets of double- and triple-zeta quality for solid-state calculations (pob_rev2): Read more »

SPECIAL OFFER for CRYSTAL09/06/03 USERS! - CRYSTAL09/06/03 Academic users that purchase the new release CRYSTAL17 within December... Read more »

DO YOU KNOW THAT... - CRYSTAL17 has been recently used to study many different materials for various applications: from molecular... Read more »

CRYSPLOT - CRYSPLOT: A new... Read more »

MSSC2019@London - Ab initio Modelling in Solid State Chemistry - MSSC2019@London (New... Read more »

MSSC2018@London - Ab initio Modelling in Solid State Chemistry - Discovering quantum-mechanical simulations with CRYSTAL   Read more »

CRYSTAL17 update available (v1.0.2) - The CRYSTAL Team is pleased to announce the release of CRYSTAL17 v1.0.2 that is... Read more »

MSSC2018@Torino - Summer School in Ab initio Modeling in Solid State Chemistry - Dear Colleagues, the Theoretical Chemistry Group of the University of Torino announces... Read more »

CRYSTAL on the cover - After the release of the Read more »

New major release CRYSTAL17! - The CRYSTAL Team is pleased to announce the release of CRYSTAL17 CRYSTAL17 is a major... Read more »

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

New release of CRYSTAL14 v1.0.4 - The CRYSTAL Team is pleased to announce the release of CRYSTAL14 v1.0.4 Version 1.0.4 (released... Read more »