Organic molecular crystal construction method and system

A technology of organic molecules, construction methods, applied in biological systems, used to analyze two-dimensional or three-dimensional molecular structures, instruments, etc.

Pending Publication Date: 2020-12-15
SHENZHEN JINGTAI TECH CO LTD
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Problems solved by technology

However, for complex problems with more than 10 flexible angles or more than 3 different molecules

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  • Organic molecular crystal construction method and system
  • Organic molecular crystal construction method and system
  • Organic molecular crystal construction method and system

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Embodiment Construction

[0030] Such as figure 1 As shown, the organic molecular crystal construction method of an embodiment of the present invention includes:

[0031] Step S101, crystal generation: receiving crystal parameters to generate a crystal, generating a crystal file according to a set format, forming core crystal data, and storing the core crystal data in a crystal database;

[0032] Step S103, crystal energy calculation: call the corresponding crystal energy calculation algorithm to calculate the crystal energy according to the crystal structure and preset energy accuracy;

[0033] Step S105, crystal evolution: optimize according to the crystal structure and calculated crystal energy, output crystal parameter adjustment values ​​according to the optimization algorithm rules, adjust the crystal parameters and transfer to the crystal generation step to generate new crystals, the initial crystal and one or more optimizations A series of crystals form an evolution relationship, and the mutua...

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Abstract

The invention discloses an organic molecular crystal construction method and system. The method comprises the steps of receiving crystal parameters to generate a crystal, generating a crystal file according to a set format, forming core crystal data, and storing the core crystal data in a crystal database; calling a corresponding crystal energy calculation algorithm to calculate crystal energy according to the crystal structure and preset energy precision; optimizing according to the crystal structure and the calculated crystal energy, outputting a crystal parameter adjustment value accordingto an optimization algorithm rule, adjusting the crystal parameter, turning to a crystal generation step, generating a new crystal, and forming an evolution relationship between the initial crystal and one or more optimized series crystals, and storing the mutual evolution information between the crystals in the crystal database; According to the organic molecular crystal construction method and system, optimization is conducted according to the crystal structure and crystal energy through crystal evolution, crystal parameters are adjusted according to an optimization algorithm, iteration is conducted in the crystal generation step, and the crystal structure with better properties is obtained through iterative optimization.

Description

technical field [0001] The invention relates to a method for building molecular crystals, in particular to a method and system for building organic molecular crystals. Background technique [0002] Organic molecular crystals are widely used in many fields such as medicine, daily chemical products, and energetic materials. For a given organic molecule, how to quickly design a crystal structure with better properties directly determines the speed and success rate of product development. The traditional method is to rely on large-scale screening of experiments, find different crystal structures through the combination of a large number of different experimental conditions, and then select the one with better relative properties. In recent years, with the rapid improvement of computing power, methods for simulating crystal structures and their properties through calculations have developed rapidly. The current computational simulation methods mainly rely on global search and l...

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Application Information

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IPC IPC(8): G16B50/00G16B15/00G16B5/00G06N3/00
CPCG06N3/006G16B5/00G16B15/00G16B50/00
Inventor 师雪坤马健温书豪赖力鹏
Owner SHENZHEN JINGTAI TECH CO LTD
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