In this paper, we review the evolution of these computational and digital approaches and their typical applications in studying various porous energy materials and devices. With the help of material digitalisation, the rapid characterisation, the prediction of properties, and the autonomous optimisation of new energy materials can be achieved by using advanced mathematical algorithms. Digitalisation of porous energy materials is currently being considered as one of the most promising solutions to tackle these issues by transforming all material information into the digital space using reconstruction and imaging data and fusing this with various computational methods. ![]() The second challenge is the low efficiency of optimisation/discovery techniques for new energy materials. the complex structure–property relationships of energy materials are largely determined by a high-dimensional parameter space. The first is the ‘curse of dimensionality’, i.e. Porous energy materials are essential components of many energy devices and systems, the development of which have been long plagued by two main challenges.
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