CRYSTAL on the cover


After the release of the new CRYSTAL17 version last September, the CRYSTAL Team is pleased to announce some news and improvements to make your CRYSTAL experience more exciting.

The performance of the code in terms of parallel efficiency, speed-up and memory distribution of the massively parallel version of the CRYSTAL17 program has recently been presented on a paper entitled “Large Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code” [J. Chem. Theory Comput., 13, 5019-5027 (2017)].

The code is shown to run and scale efficiently up to 32,000 cores on HPC architectures for the study of systems containing up to 14,000 atoms per cell.

A modern and easy use visualization environment for plotting preperties of crystalline solids as computed by means of the CRYSTAL code.

CRYSPLOT is an online web-oriented tool to visualize computed properties of periodic systems totally free for CRYSTAL users.
It is targeted for plotting properties of crystalline solids computed with CRYSTAL code and in particular, one can represent band structure and density of states, among many others.  It permits the modification and customization of plots to meet the standards required for scientific graphics.

Have a look at the restyled website of CRYSTAL online Tutorials with an enhanced readability, more content, and a fancier look!
Tutorials have been also updated to cover the new features of CRYSTAL17.


MSSC2018 - Ab initio Modelling in Solid State Chemistry
Torino Edition
Torino (Italy), September 2-7, 2018
In memory of Claudio M. Zicovich-Wilson

MSSC2018 - Ab initio Modelling in Solid State Chemistry
London Edition (New Users)
London (UK), September 17-21, 2018

Save the date!

« News archive