A Monte-Carlo search of structural space, using the Extended Module Materials Assembly approach (MC-EMMA)
has recently been developed within our group, and used in the paper
C Collins, M S Dyer, M J Pitcher, G F S Whitehead, M Zanella, P Mandal, J B Claridge, G R Darling & M J Rosseinsky
Accelerated discovery of two crystal structure types in a complex inorganic phase field
Nature 546 (2017) 280284
A python implementation of the Monte Carlo - Extended Module Materials Assembly (MC-EMMA) method, is available below.
Christopher Collins (MC-EMMA)
Matthew Dyer (ase-gulp)
If you have any questions, bug reports or suggestions for modifications please email Christopher Collins using or Matthew Dyer using
This is the current implementation of MC-EMMA, written within python It was the version used to make the structures published in the paper.
Download the script by right-clicking on the Download link above and selecting "Save Link As" from the menu.
MC-EMMA is distributed under the terms of the GNU General Public Licence. The full licence can be downloaded here or found at http://www.gnu.org/licenses.
A README file is included with the package you downloaded, and includes all the necessary information to install and run MC-EMMA.
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