Accurate space-group prediction from composition.
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ABSTRACT:
SUBMITTER: Venkatraman V
PROVIDER: S-EPMC11299606 | biostudies-literature | 2024 Aug
REPOSITORIES: biostudies-literature
Publications
Accurate space-group prediction from composition.
Venkatraman Vishwesh V Carvalho Patricia Almeida PA
Journal of applied crystallography 20240618 Pt 4
Predicting crystal symmetry simply from chemical composition has remained challenging. Several machine-learning approaches can be employed, but the predictive value of popular crystallographic databases is relatively modest due to the paucity of data and uneven distribution across the 230 space groups. In this work, virtually all crystallographic information available to science has been compiled and used to train and test multiple machine-learning models. Composition-driven random-forest classi ...[more]
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