Organic molecular crystal construction method and system

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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Problems solved by technology

However, for complex problems with more than 10 flexible angles or more than 3 different molecules in the unit cell, the performance of current computational simulation methods is relatively poor.

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