Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks†
Zoé
Faure Beaulieu, 
a
Thomas C.
Nicholas,
a
John L. A.
Gardner,
a
Andrew L.
Goodwin
*a
and
Volker L.
Deringer
*a
a
Thomas C.
Nicholas,
a
John L. A.
Gardner,
a
Andrew L.
Goodwin
*a
and
Volker L.
Deringer
*a
Abstract
Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB2 phases. We test the validity of this assumption by comparing simplified and fully atomistic machine-learning models for local environments in ZIFs. Our work addresses the central question to what extent chemical information can be “coarse-grained” in hybrid framework materials.
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