ABSTRACT
The purpose of this chapter is to give an overview of some
recent developments in the area of computational crystal structure
prediction (CSP) of metal-organic frameworks (MOFs) or hybrid
inorganic-organic framework materials over recent years and
further highlight its use in the discovery and synthesis of new
MOFs and a more systematic understanding of structure-property
relationships. This is indeed a distinct subfield from the much
larger field of MOF computational chemistry, whereby CSP aims
to genuinely predict (existing or hypothetical) crystal structures
at the atomic level without recourse to any experimental crystal
structure data, that is, ab initio.While CSP has a longstanding history
in the field of molecular solids such as pharmaceuticals [1] and
more recently molecular cage materials [2], a number of recent
reviews have highlighted how the field of CSP of periodic solid
MOFs is still relatively young and presents significant challenges to
methodologies. Nevertheless it has evolved dramatically over the
last decade with major methodological developments in the area of
inorganic solids and, later, in the area of MOFs [3, 4].
