A kind of high-efficiency crystal expansion cell method and its system

Abstract

The present invention provides an efficient crystal cell display method and its system, including: basic information extraction: reading and analyzing crystal structure files, obtaining crystal asymmetric unit information and unit cell information: analyzing each molecule in the asymmetric unit, Extract the relevant information of the molecule; build the mapping relationship: use the molecular label as the key, use the extracted basic information of the molecule as the value, construct a hash table, and use it as the basic configuration information of each molecule to construct the mapping relationship between the molecule and its basic information; crystal display Cell: Obtain the base vector a, b, c, base vector angle α, base vector angle β, base vector angle γ and symmetry operation of the unit cell, and put the label and atomic coordinates of each molecule in the asymmetric unit in the three-dimensional space Copy and calculate in the computer to form a unit cell; arrange and stack the unit cells in an orderly and regular manner in three-dimensional space to form a supercell. The invention improves the calculation and simulation efficiency, accelerates the research and development of new materials and crystal structures, and reduces the calculation cost at the same time.

Description

technical field [0001] The invention belongs to the field of calculation and simulation of crystal structures, and relates to an efficient crystal cell expansion method and a system thereof. Background technique [0002] With the development of computer technology, the computational simulation technology of crystal materials has also developed rapidly, and computer simulation plays an increasingly important role in the research and development of new materials and their crystal structures. [0003] Microscopically, crystals are formed by periodic arrangements of atoms, ions or molecules in a three-dimensional space in a certain way. When comparing, analyzing and calculating the properties of crystals through computer simulation technology, it is often necessary to expand the crystal structure. The traditional method of crystal cell development is to copy the asymmetric unit composed of one or more molecules in space according to the symmetry operation of the crystal to form...

AI Technical Summary

Problems solved by technology

[0004] The traditional cell expansion method is to replicate all the elements of an asymmetric unit in space, and supercells can be easily obtained, but this replication method involves repeated copying and calculation of a large amount of data, such as performing a single molecular composition on a unit cell 3x3x3 (refers to expanding the cell 3 times along the three directions of x / y / z in the three-dimensional space) when expanding the cell, only the symbol of each atom of the molecule is copied 27 times; this method of expanding the cell consumes computational simulation In the process, a large number of storage resources and computing resources of the computer, the development cell efficiency is low, and the cost is high

When carrying out a large number of crystal calculation simulations, the number of crystals can often reach millions or even tens of millions. When these structures are expanded, ordinary computing resources will be difficult to meet

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