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Regular version of the site

Article

Computer-Aided Design of Compounds with Crystal Structure of Melilites

Inorganic Materials: Applied Research. 2020. Vol. 11. No. 4. P. 787-794.
Kiselyova N., Dudarev V.A., Ryazanov V., Sen’ko O., Dokukin A.

Compounds of compositions С+4О7 and А+2 О7 that are not yet obtained (A and B
are cations of different elements; C is Si or Ge) with a melilite-type crystal structure are predicted and their
crystal lattice parameters are evaluated. Predicting is based only on data on the properties of elements and
simple oxides. The mean accuracy of predicting is at least 85%. The calculations are performed using scikit-learn
system programs and an information analytical system based on machine learning approaches.