Skip to main page content
Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
, 7 (12), 937-46

Crystal Structure Prediction From First Principles


Crystal Structure Prediction From First Principles

Scott M Woodley et al. Nat Mater.


The prediction of structure at the atomic level is one of the most fundamental challenges in condensed matter science. Here we survey the current status of the field and consider recent developments in methodology, paying particular attention to approaches for surveying energy landscapes. We illustrate the current state of the art in this field with topical applications to inorganic, especially microporous solids, and to molecular crystals; we also look at applications to nanoparticulate structures. Finally, we consider future directions and challenges in the field.

Similar articles

See all similar articles

Cited by 36 PubMed Central articles

See all "Cited by" articles

LinkOut - more resources