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Prediction of Lattice Constant of A2XY6 Cubic Crystals Using Gene Expression Programming.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-06-16 , DOI: 10.1021/acs.jpcb.0c04259 Menad Nait Amar 1 , Mohammed Abdelfetah Ghriga 2, 3 , Mohamed El Amine Ben Seghier 4, 5 , Hocine Ouaer 6
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-06-16 , DOI: 10.1021/acs.jpcb.0c04259 Menad Nait Amar 1 , Mohammed Abdelfetah Ghriga 2, 3 , Mohamed El Amine Ben Seghier 4, 5 , Hocine Ouaer 6
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Lattice constant is one of the paramount parameters that mark the quality of thin film fabrication. Numerous research efforts have been made to calculate and measure lattice constant, including experimental and empirical approaches. Not withstanding these efforts, a reliable and simple-to-use model is still needed to predict accurately this vital parameter. In this study, gene expression programming (GEP) approach was implemented to establish trustworthy model for prediction of the lattice constant of A2XY6 (A = K, Cs, Rb, TI; X = tetravalent cation; and Y = F, Cl, Br, I) cubic crystals based on a comprehensive experimental database. The obtained results showed that the proposed GEP correlation provides excellent prediction performance with an overall average absolute relative deviation (AARD%) of 0.3596% and a coefficient of determination (R2) of 0.9965. Moreover, the comparison of the performance between the newly proposed correlation and the best pre-existing paradigms demonstrated that the established GEP correlation is more robust, reliable, and efficient than the prior models for prediction of lattice constant of A2XY6 cubic crystals.
中文翻译：
使用基因表达程序预测A2XY6立方晶体的晶格常数。
晶格常数是标志薄膜制造质量的最重要参数之一。为了计算和测量晶格常数，已经进行了许多研究工作，包括实验方法和经验方法。尽管付出了这些努力，仍然需要一个可靠且易于使用的模型来准确预测这一重要参数。在这项研究中，基因表达编程（GEP）方法被用来建立可信赖的模型来预测A 2 XY 6的晶格常数（A = K，Cs，Rb，TI; X =四价阳离子; Y = F，Cl，Br，I）立方晶体，基于全面的实验数据库。获得的结果表明，提出的GEP相关性提供了出色的预测性能，总平均绝对相对偏差（AARD％）为0.3596％，测定系数（R 2）为0.9965。此外，对新提出的相关性和最佳的现有范例之间的性能比较表明，所建立的GEP相关性比用于预测A 2 XY 6立方晶体晶格常数的现有模型更为健壮，可靠和高效。
更新日期：2020-07-16
中文翻译：
使用基因表达程序预测A2XY6立方晶体的晶格常数。
晶格常数是标志薄膜制造质量的最重要参数之一。为了计算和测量晶格常数，已经进行了许多研究工作，包括实验方法和经验方法。尽管付出了这些努力，仍然需要一个可靠且易于使用的模型来准确预测这一重要参数。在这项研究中，基因表达编程（GEP）方法被用来建立可信赖的模型来预测A 2 XY 6的晶格常数（A = K，Cs，Rb，TI; X =四价阳离子; Y = F，Cl，Br，I）立方晶体，基于全面的实验数据库。获得的结果表明，提出的GEP相关性提供了出色的预测性能，总平均绝对相对偏差（AARD％）为0.3596％，测定系数（R 2）为0.9965。此外，对新提出的相关性和最佳的现有范例之间的性能比较表明，所建立的GEP相关性比用于预测A 2 XY 6立方晶体晶格常数的现有模型更为健壮，可靠和高效。
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