Liverpool Inorganic Crystal Structure Prediction Tools
The University of Liverpool
15th June 2021
Online Workshop: 10:30 - 16:00
Learn to use the tools developed at the University of Liverpool to look for new
crystal structures.
The worshop is free of charge but registration is required.
Joining instructions will be provided to registered delegates.
Topics
- Introduction to CSP - phase diagrams, convex hull, probe structures
- Energy calculation methods
- ChemDASH - a general basin-hopping code
- MC-EMMA and FUSE - build structures based on chemical knowledge
- Hands-on sessions - learn to use the codes
Organisers
- Dr George Darling
- Dr Matthew Dyer
- Dr Christopher Collins
More Information
More information about our CSP packages can be found at
this website
and in the following references.
MC-EMMA
- 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
- K A Bradley, C Collins, M S Dyer, J B Claridge, G R Darling, & M J Rosseinsky
Reported and predicted structures of Ba(Co,Nb)1-δO3 hexagonal perovskite phases
Phys. Chem. Chem. Phys. 16 (2014) 210732108
- 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) 847852
FUSE
ChemDASH
- P M Sharp, M S Dyer, G R Darling, J B Claridge, & M J Rosseinsky
Chemically directed structure evolution for crystal structure prediction
Phys. Chem. Chem. Phys. 22 (2020) 1820518218
- 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) 96999714
For further information and to register contact the organisers at uolcsp@liverpool.ac.uk