Archivo de categoría: Wyckoff sites

Let me show you what you can find with the approach I told you in the last post. 1629 vertex-shared perovskite compounds were found in Crystallography Open Database (COD) (Figure 1). As I told you, all crystal structures (such as the perovskite structure) are defined by the occupation of certain Wyckoff sites. In the lastSigue leyendo «Symmetry-site based feature construction to characterize the crystal compounds. Part II.»

My Ph. D. work was about the inference of new perovskite compounds with Artificial Intelligence and quantum chemical calculations. More concretely, I used Artificial Neural Networks (ANNs) to predict compounds having the perovskite crystal structure. The ANNs I worked with were full-connected and feed-forward (also known as multilayer perceptrons). The developed ANNs classified the crystalSigue leyendo «Symmetry-site based feature construction to characterize the crystal compounds. Part I.»