As information processing technology improves, data-driven research is attracting attention in various fields.In particular, materials informatics, which can efficiently search for new materials from data analysis, is an important method that supports the development of next-generation materials.Therefore, this time, we will introduce the first-principles calculation software "CRYSTALWill introduce
What is CRYSTAL
CRYSTAL is a general purpose program for solid state chemistry and physics, including crystalline solids.
It supports atom-localized Gaussian basis, pseudopotential method, Hartree-Fock method, density functional theory, etc., and can perform various quantum chemical calculations.
Since its release in 1988, it has been used all over the world for over 35 years.
Unix/Linux/MacOSx version supports parallel processing by OpenMP and MPI.
Major features
- Hamiltonian
- Dielectric characterization
- Supports various quantum chemical calculations and simulations
- predefined basis functions
- GUI for crystal structure visualization and structural simulation
- Library for integration with Python
- Parallel processing by OpenMP and MPI (*optional function)
* "CRYSTAL 2022" released in December 12 is the latest version.
About License
There are two types of CRYSTAL basic products, Unix/Linux/MacOSx version and Windows (64bit) version, depending on the usage environment.
Parallel processing with MPI-OpenMP is supported only for Unix/Linux/MacOSx versions.
| Usage environment | Unix/Linux/MacOSx | Windows (64bit) |
| Basic product | CRYSTAL for Unix/Linux/Intel Mac OS X Basic License | CRYSTAL for Windows Basic License |
| Product content | all binaries (or object files), sequential and parallel (replicated data MPI and OpenMP) | 64bit sequential binaries with a simple GUI to run the code |
| Option |
・CRYSTAL MPP extension (option for parallel processing) |
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Inquiry method
The license price of CRYSTAL varies depending on the user's affiliation.
When contacting us, please let us know which of the following applies to your affiliation.
- Academic: Universities, degree-granting institutions
- Government: National research institutes that use CRYSTAL for non-profit and non-research purposes.
- Computer Centers: Computer centers for non-profit institutions, non-profit organizations, etc.
- Private Companies: General companies, institutions that carry out commercial activities
CRYSTALtry to use
A free evaluation version is available upon request.
Please create a user account from the seller's web page below and make a request to the seller from within your account.
Free trial (CRYSTAL23 evaluation copy)
https://www.crystalsolutions.eu/register.html
*Evaluation version includes all functions of CRYSTAL,The number of atoms per basic unit cell is limited to 10 or less.
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