Free energy predictions for crystal stability and synthesisability-Reference-Cited by-同舟云学术

Free energy predictions for crystal stability and synthesisability

Published:2022 Issue:5 Volume:1 Page:586-595
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Tolborg Kasper¹^ORCID,Klarbring Johan¹²,Ganose Alex M.³^ORCID,Walsh Aron¹^ORCID

Affiliation:

1. Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK

2. Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden

3. Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ, UK

Abstract

Prediction of crystal stability and synthesisability is crucial for accelerated materials design. We discuss modern free energy methods for building more accurate models and data-driven approaches suitable for screening large chemical spaces.

Funder

Danmarks Frie Forskningsfond

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2022/DD/D2DD00050D

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