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Computer-Aided Design of Compounds with Crystal Structure of Melilites
Inorganic Materials: Applied Research Pub Date : 2020-08-07 , DOI: 10.1134/s2075113320040188 N. N. Kiselyova , V. A. Dudarev , V. V. Ryazanov , O. V. Sen’ko , A. A. Dokukin
中文翻译:
具有腈晶体结构的化合物的计算机辅助设计
更新日期:2020-08-07
Inorganic Materials: Applied Research Pub Date : 2020-08-07 , DOI: 10.1134/s2075113320040188 N. N. Kiselyova , V. A. Dudarev , V. V. Ryazanov , O. V. Sen’ko , A. A. Dokukin
Abstract
Compounds of compositions \({\text{A}}_{2}^{{ + 2}}{\text{B}}_{2}^{{ + 3}}\)С+4О7 and А+2\({\text{B}}_{{\text{2}}}^{{{\text{ + 2}}}}{\text{C}}_{2}^{{ + 4}}\)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.中文翻译:
具有腈晶体结构的化合物的计算机辅助设计