Rapid prediction of molecular crystal structures using simple topological and physical descriptors.

ABSTRACT: Organic molecular crystals constitute a class of materials of critical importance in numerous industries. Despite the ubiquity of these systems, our ability to predict molecular crystal structures starting only from a two-dimensional diagram of the constituent compound(s) remains a significant challenge. Most structure-prediction protocols require a customized interatomic interaction model on which the quality of the results can depend sensitively. To overcome this problem, we introduce a new topological approach to molecular crystal structure prediction. The approach posits that in a stable structure, molecules are oriented such that principal axes and normal ring plane vectors are aligned with specific crystallographic directions and that heavy atoms occupy positions that correspond to m

SUBMITTER: Galanakis N 

PROVIDER: S-EPMC11555391 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature