materialscloud:2020.163
Published December 22, 2020 | Version v1
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A data-driven perspective on the colours of metal-organic frameworks

Creators

  • 1. Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland
  • 2. Institute of Mechanical Engineering (IGM), School of Engineering (STI), École Polytechnique Fédérale de Lausanne (EPFL), CH‐1015 Lausanne, Switzerland
  • 3. Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland
  • 4. Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH‐1015 Lausanne, Vaud, Switzerland

* Contact person

Description

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.

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References

Journal reference
K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B. Smit, submitted.

Preprint
K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B. Smit, ChemRxiv (2020)., doi: 10.26434/chemrxiv.13033217.v1

Journal reference
K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B Smit, Chemical Science 12, 3587-3598 (2021), doi: 10.1039/D0SC05337F

Journal reference
K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B Smit, Chemical Science 12, 3587-3598 (2021)