Geometric landscapes for material discovery within energy-structure-function maps

Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper & Berend Smit
Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal-organic frameworks (MOFs). To aid discovery of porous molecular crystals for desired applications, energy-structure-function (ESF) maps were developed that combine a priori prediction of both the crystal structure and its functional properties. However, it is a challenge to represent the high-dimensional structural and functional landscapes of an ESF...
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