MRS Meetings and Events


DS03.02.01 2023 MRS Fall Meeting

Inverse Crystal Structure Prediction

When and Where

Nov 27, 2023
1:30pm - 2:00pm

Sheraton, Second Floor, Liberty B/C



Aron Walsh1

Imperial College London1


Aron Walsh1

Imperial College London1
What set of chemical elements can adopt a given three-dimensional crystal structure? This question is challenging to answer, especially for multi-component solids where the compositional search space across the periodic table is vast. I will discuss routes by which we are attempting to tackle this, including rules-based chemical filters and data-driven statistical measures, implemented in the SMACT package [1]. Recent advances will be presented including the use of chemical similarity metrics to match compositions to prototype crystal structures, and symmetry descent down the crystallographic Bärnighausen tree to explore both metastable and ground-state configurations [2]. Finally, metrics to assess the stability and synthesisability [3,4] of the resulting materials will be covered.<br/><br/>[1] D. Davies, K. Butler, A. Jackson, A. Morris, J. Frost, J. Skelton, A. Walsh, Chem 1, 617-627 (2016)<br/>[2] W. Rahim, J. Skelton, C. Savory, I. Evans, J. Evans, A. Walsh, D. Scanlon, Chemical Science 11, 7904-7909 (2020)<br/>[3] G. Gu, J. Jang, J. Noh, A. Walsh, Y. Jung, npj. Computational Materials 8, 71 (2022)<br/>[4] K. Tolborg, J. Klarbring, A. Ganose, A. Walsh, Digital Discovery 1, 586-595 (2022)


nitride | oxide | perovskites

Symposium Organizers

James Chapman, Boston University
Victor Fung, Georgia Institute of Technology
Prashun Gorai, National Renewable Energy Laboratory
Qian Yang, University of Connecticut

Symposium Support

Elsevier B.V.

Publishing Alliance

MRS publishes with Springer Nature