CALYPSO: A method for crystal structure prediction[J] . Yanchao Wang,Jian Lv,Li Zhu,Yanming Ma.Computer Physics Communications . 2012 (10)Y. Wang, J. Lv, L. Zhu, and Y. Ma, "CALYPSO: A method for crystal struct
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major te...
CALYPSO: A method for crystal structure prediction Comput. Phys. Comm., 183 (10) (2012), pp. 2063-2070, 10.1016/j.cpc.2012.05.008 URL https://www.sciencedirect.com/science/article/pii/S0010465512001762 View PDFView articleView in ScopusGoogle Scholar [31] Flores-Livas J.A. Crystal structu...
crystal structure predictionevolutionary algorithmsinorganic solidspotential energy landscapevibrational normal modesSummary The computational prediction of new materials for specific applications hinges on the ability to prophesize their crystal structures prior to their synthesis. This is just one of the ...
crystal structure, achieving an RMSD of 0.240 Å. This success demonstrated the method’s applicability to complex systems and its independence from energy-driven optimization. In another test case, the researchers tackled the polymorphic compound ROY, renowned for its extensive range of crystal ...
Crystalline assembly of R-NDI(OEt)2 in Zn-SURMOF-2 structure The three linkers obtained from the screening process described above were synthesized according to the established cNDI synthetic protocol40. Subsequently, using a layer-by-layer (lbl) spin-coating method, we fabricated Zn-(R-NDI(OE...
Machine learning, trained on quantum mechanics (QM) calculations, is a powerful tool for modeling potential energy surfaces. A critical factor is the quality and diversity of the training dataset. Here we present a highly automated approach to dataset construction and demonstrate the method by buildi...
In this work, we present a novel method for construction of the reference state, which we have called Monte Carlo Reference State (MCRS). This method utilizes random 3D points in the structure volume as (by definition) non-interacting probes for calculation of the expected contact probability de...
33 adapted similar experimental method by using model CMAS glass composition (see Fig. 5) on the APS-based TBC coating. In order to achieve glass formation, the composition was melted at 1500 °C in a box furnace for a duration of four hours, followed by crushing. The process was ...
We present a method that measures the accuracy of NMR protein structures. It compares random coil index [RCI] against local rigidity predicted by mathematical rigidity theory, calculated from NMR structures [FIRST], using a correlation score (which asses