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

<p>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".</p> <ul> <li><em>crystal_datasets&nbsp;</em>contains the input/output data sets of crystal structures for high-throughput calculations and ML models.</li> <li><em>aiida_ht_calculations&nbsp;</em>contains the data regarding the high-throughput DFT calculations.</li> <li><em>ml_models</em> contains the trained ML models.</li> </ul> <p>Eeach zip-archive contains a jupyter-notebook examplifying how the data can be accessed and reused.</p>