Integration of Computation and Experiment for Accelerated Materials Discovery
EPSRC Programme Grant funded from September 2015 to February 2021
Funded by the Engineering and Physical Sciences Research Council, EP/N004884/1
Crystal Structure Prediction (CSP) Software
We have developed three different computer programmes for the prediction of inorganic crystal structures. These manipulate different types of structural modules as part of a basin hopping global optimisation algorithm to perform CSP.
MC-EMMA stacks layers together to build structures
For the latest version of this software please follow this link
More information about MC-EMMA and its predecessor EMMA can be found by reading the following publications
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
M S Dyer, C Collins, D Hodgeman, P A Chater, A Demont, S Romani, R Sayers, M F Thomas, J B Claridge, G R Darling, & M J Rosseinsky. Computationally Assisted Identification of Functional Inorganic Materials, Science 340 (2013) 847–852
FUSE assembles blocks together to build structures
For the latest version of this software please follow this link
More information about FUSE can be found in the following publication
C Collins, G R Darling, & M J Rosseinsky. The Flexible Unit Structure Engine (FUSE) for Probe Structure-Based Composition Prediction, Faraday Discuss. 211 (2018) 117–131
ChemDASH swaps atoms between sites to build structures
For more information and to download a copy of the source code, please visit this website. Information about ChemDASH can also be found in the following publication
J Gamon, B B Duff, M S Dyer, C Collins, L M Daniels, T W Surta, P M Sharp, M W Gaultois, F Blanc, J B Claridge, & M J Rosseinsky. Computationally Guided Discovery of the Sulfide Li3AlS3 in the Li-Al-S Phase Field: Structure and Lithium Conductivity, Chem. Mater. 31 (2019) 9699–9714
For information on the 2009-15 EPSRC Programme Grant visit Chemical Synthesis of Transformative Extended Materials
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