Data for "Supervised machine learning methods for crystal structure prediction of the binary Cs-Te system"

Crystal structures, high-throughput calculations and trained machine learning models presented in the paper "Supervised machine learning methods for crystal structure prediction of the binary Cs-Te system".

crystal_datasets contains the input/output data sets of crystal structures for high-throughput calculations and ML models.

aiida_ht_calculations contains the data regarding the high-throughput DFT calculations.

ml_models contains the trained ML models.

Eeach zip-archive contains a jupyter-notebook examplifying how the data can be accessed and reused.