A data-driven perspective on the colours of metal-organic frameworks

DOI

Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is used to assess the success of a synthesis. However, predicting the colour of a material based on its structure is challenging. In this work, we leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale, using chemically meaningful reasoning. In the process of developing the model, we also uncover inadequacies in current reporting mechanisms. For example, we show that the majority of colour assignments are subject to perceptive spread that would not comply with common printing standards. To remedy this, we suggest and implement an alternative way of reporting colour that is more suitable for a data-driven approach to materials science.

Identifier
DOI https://doi.org/10.24435/materialscloud:cc-j6
Related Identifier https://doi.org/10.26434/chemrxiv.13033217.v1
Related Identifier https://doi.org/10.1039/D0SC05337F
Related Identifier https://pubs.rsc.org/en/content/articlehtml/2021/sc/d0sc05337f
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:eb-a4
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:530
Provenance
Creator Jablonka, Kevin Maik; Moosavi, Seyed Mohamad; Asgari, Mehrdad; Ireland, Christopher; Patiny, Luc; Smit, Berend
Publisher Materials Cloud
Contributor Jablonka, Kevin Maik; Smit, Berend
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/plain; application/zip; text/markdown
Discipline Materials Science and Engineering