The Extended Module Materials Assembly (EMMA) method has recently been developed within our group, and is now outlined and demonstrated in the following report published in Science:
Computationally Assisted Identification of Functional Inorganic Materials
Matthew S. Dyer1,
Christopher Collins1,
Darren Hodgeman1,
Philip A. Chater1,
Antoine Demont1,
Simon Romani2,
Ruth Sayers1,
Michael F. Thomas3,
John B. Claridge1,
George R. Darling1,
Matthew J. Rosseinsky1
Science DOI: 10.1126/science.1226558
1Department of Chemistry, University of Liverpool, Crown Street, Liverpool L69 7ZD, UK.
2Centre for Materials and Structures, School of Engineering, The Quadrangle, University of Liverpool, Brownlow Hill, Liverpool L69 3GH, UK.
3Department of Physics, University of Liverpool, Liverpool L69 7ZE, UK.
The abstract can be reached here, and a reprint in pdf format is available to download here.
A python implementation of the Extended Module Materials Assembly (EMMA) method, is available below.
Matthew Dyer
Christopher Collins
If you have any questions, bug reports or suggestions for modifications please
email Matthew Dyer using
This is the first implementation of EMMA within python and is suitable for constructing layered cubic perovskites. It was the version used to make the structure sets published in the paper.
Version 1.0 is now available.
Download the script by right-clicking on the Download link above and selecting "Save Link As" from the menu.
slice.py 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.
First extract the files from the package you downloaded.
You can then install the EMMA_ap.py package into your python distribution using
python setup.py install
from within the directory holding the extracted files.
(Note, you may need to be the superuser / administrator to do this)
The structures are built using the make_structures() function within EMMA_ap.py
Python scripts which recreate the sets of structures in the paper are included in the directory examples and should give an idea of the normal usage
As a python script, you must have a working version of python installed on your machine to run EMMA_ap.py. In addition the script depends on the following python modules and packages:
The files which result from this EMMA version are in the GULP input format, except that the header containing keywords and options is missing and needs to be addeed. A GULP library file containing the classical force-fields used in our initial study can be downloaded here.
| Date | Version | Comment |
| 26/03/2013 | 1.0 | Original release version. |
