DOI

Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel scheme for the calculation of complexity parameters (HmolNet, HmolNet,tot) for molecular crystals is proposed as a sum of the complexity of each molecule, the complexity of intermolecular contacts, and the combined complexity of both. This scheme is tested for several molecular crystal structures.

Язык оригиналаанглийский
Номер статьи1399
Число страниц12
ЖурналSymmetry
Том13
Номер выпуска8
DOI
СостояниеОпубликовано - 1 авг 2021

    Предметные области Scopus

  • Компьютерные науки (разное)
  • Химия (разное)
  • Математика (все)
  • Физика и астрономия (разное)

ID: 88647399