The seventh blind test of crystal structure prediction: structure ranking methods.

ABSTRACT: A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specif

SUBMITTER: Hunnisett LM 

PROVIDER: S-EPMC11789160 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature