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) 280–284

A python implementation of the Monte Carlo - Extended Module Materials Assembly (MC-EMMA) method, is available below.

Authors of Code

Christopher Collins (MC-EMMA)
Matthew Dyer (ase-gulp)

If you have any questions, bug reports or suggestions for modifications please email Christopher Collins using Chris' email address or Matthew Dyer using My email address


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 a zip package

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


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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