Molecular ligand structure generation method, device, equipment, medium and product

Abstract

The present application discloses a method, apparatus, device, medium and product for generating a molecular Li-doping structure, which relates to the technical field of lithium battery materials. After inputting the molecular structure information of the Li-doping molecule to be doped, it can automatically generate the expected molecular Li-doping structure information after Li-doping. Compared with manually adding the position information of Li atoms in the molecular structure file of the Li-doping molecule to be doped, the effectiveness and efficiency of generating the molecular Li-doping structure information are improved.

Description

Technical Field

[0001] This application relates to the technical field of lithium battery materials, and particularly to a method, device, equipment, medium and product for generating a molecular Li coordination structure. Background Art

[0002] Currently, when performing computational analysis on lithium-ion battery-related materials, a large number of molecular structures are often combined with Li atoms for various types of computational analysis, in order to develop anode materials with better Li-binding performance, or develop stable lithium salts, etc.

[0003] The usual Li coordination method is for engineers to manually add the position information of Li atoms in the molecular structure file of the molecule to be Li coordinated, relying on their own chemical intuition or experience, which is inefficient and less effective. Summary of the Invention

[0004] The main purpose of this application is to provide a method, device, equipment, medium and product for generating a molecular Li coordination structure, aiming to propose a method for automatically generating the molecular Li coordination structure information after molecular Li coordination, and improving the effectiveness and efficiency of generating the molecular Li coordination structure information.

[0005] To achieve the above object, this application proposes a method for generating a molecular Li coordination structure, the method includes: obtaining the molecular structure information of the molecule to be Li coordinated, where the molecular structure information includes the atoms and atomic coordinates in the molecule to be Li coordinated; determining the atom with the minimum electrostatic potential and the corresponding atomic coordinates in the molecule to be Li coordinated according to the molecular structure information; determining the expected Li coordination coordinates on the spherical surface with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center of the sphere and a preset bond length as the radius, where the distance between the expected Li coordination coordinates and other atoms except the atom with the minimum electrostatic potential is greater than the preset bond length; obtaining the expected molecular Li coordination structure information of the molecule to be Li coordinated according to the expected Li coordination coordinates and the molecular structure information.

[0006] In this embodiment, by inputting the molecular structure information of the Li molecule to be coordinated, the molecular structure of the Li molecule to be coordinated is then analyzed to determine the atom with the minimum electrostatic potential and the corresponding atomic coordinates in the Li molecule to be coordinated; since the atom with the lowest electrostatic potential means that this atom has a strong attraction to positively charged ions (such as Li+), and because Li is positively charged, it will naturally tend to be attracted by the atom with a lower electrostatic potential, thus forming a stable bond. Therefore, on the spherical surface with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center of the sphere and the preset bond length as the radius, the expected Li coordination coordinates are determined so that the Li molecule to be coordinated can stably bind to Li. Then, according to the expected Li coordination coordinates and the molecular structure information, the expected molecular Li coordination structure information of the Li molecule to be coordinated is obtained. In this embodiment, after inputting the molecular structure information of the Li molecule to be coordinated, the expected molecular Li coordination structure information after molecular Li coordination can be automatically generated, which improves the effectiveness and efficiency of generating the molecular Li coordination structure information compared to manually adding the position information of Li atoms in the molecular structure file of the Li molecule to be coordinated.

[0007] In one embodiment, for obtaining the molecular structure information of the Li molecule to be coordinated, where the molecular structure information includes the atoms and atomic coordinates in the Li molecule to be coordinated, it includes: obtaining the initial molecular structure information of the Li molecule to be coordinated, where the initial molecular structure information includes the atoms and initial atomic coordinates in the Li molecule to be coordinated; using Gaussian quantum chemistry calculation software to optimize the molecular structure corresponding to the initial molecular structure information to obtain the molecular structure information of the Li molecule to be coordinated.

[0008] In this embodiment, since the initial atomic coordinates in the initial molecular structure information may not be accurate, therefore, to provide accurate atomic coordinate data, Gaussian quantum chemistry calculation software is used to adjust and optimize the atomic positions of the Li molecule to be coordinated, so that the energy of the optimized molecular structure converges. The atomic coordinates of the Li molecule to be coordinated with converged energy are relatively accurate, thus providing accurate atomic coordinate data for subsequent calculations.

[0009] In one embodiment, for using Gaussian quantum chemistry calculation software to optimize the molecular structure corresponding to the initial molecular structure information to obtain the molecular structure information of the Li molecule to be coordinated, it includes: generating an input file according to the initial molecular structure information and a preset input script; inputting the input file into the Gaussian quantum chemistry calculation software to obtain the molecular structure information of the Li molecule to be coordinated, where the Gaussian quantum chemistry calculation software is used to optimize the atomic positions of the Li molecule to be coordinated so that the energy of the optimized molecular structure converges.

[0010] In this embodiment, the preset input script combined with the initial molecular structure information of different Li molecules to be coordinated can automatically generate Gaussian-readable input files in batches, which can improve the calculation efficiency.

[0011] In one embodiment, determining the desired Li coordination coordinates on the spherical surface with the atomic coordinates corresponding to the atom having the minimum electrostatic potential as the center of the sphere and a preset bond length as the radius includes: randomly generating a first candidate coordinate on the spherical surface with the atomic coordinates corresponding to the atom having the minimum electrostatic potential as the center of the sphere and a first preset bond length as the radius; if the distances between the first candidate coordinate and the atoms other than the atom having the minimum electrostatic potential in the Li molecule to be coordinated are all greater than the first preset bond length, then determining the first candidate coordinate as the desired Li coordination coordinate; if the distance between the first candidate coordinate and any one of the other atoms is less than or equal to the first preset bond length, then returning to execute the step of randomly generating the first candidate coordinate until the distances between the first candidate coordinate and the other atoms are all greater than the first preset bond length, or the step of randomly generating the candidate coordinate is executed beyond a preset number of times. In this embodiment, a specific implementation manner for determining the desired Li coordination coordinate is given.

[0012] In one embodiment, the method further includes: if there are multiple atoms having the minimum electrostatic potential in the Li molecule to be coordinated, respectively determining the desired Li coordination coordinates for each atom having the minimum electrostatic potential to obtain multiple desired Li coordination coordinates; the obtaining the desired molecular Li coordination structure information of the Li molecule to be coordinated according to the desired Li coordination coordinates and the molecular structure information includes: respectively determining the candidate molecular Li coordination structure information corresponding to each desired Li coordination coordinate according to the multiple desired Li coordination coordinates and the molecular structure information to obtain multiple candidate molecular Li coordination structure information; determining the candidate molecular Li coordination structure information with the lowest molecular structure energy among the multiple candidate molecular Li coordination structure information as the desired molecular Li coordination structure information of the Li molecule to be coordinated.

[0013] In this embodiment, since the lower the energy of the molecular structure, the more stable the molecular structure energy and the better the chemical stability of the molecule after Li coordination. Therefore, for the case where there are multiple atoms having the minimum electrostatic potential in the Li molecule to be coordinated, the desired Li coordination coordinates are respectively determined according to each atom having the minimum electrostatic potential, so as to obtain multiple desired Li coordination coordinates. Then, the candidate molecular Li coordination structure information corresponding to each desired Li coordination coordinate is respectively determined, and among the multiple candidate molecular Li coordination structure information, the candidate molecular Li coordination structure information with the lowest molecular structure energy is selected as the desired molecular Li coordination structure information of the Li molecule to be coordinated.

[0014] In one embodiment, obtaining the desired molecular Li - coordination structure information of the Li - to - be - coordinated molecule according to the desired Li - coordination coordinates and the molecular structure information includes: adding the desired Li - coordination coordinates to the molecular structure information to obtain the initial Li - coordination structure information; using Gaussian quantum chemistry calculation software to optimize the Li - coordination molecular structure of the initial Li - coordination structure information to obtain the desired molecular Li - coordination structure information, where the Gaussian quantum chemistry calculation software is used to optimize the atomic positions in the initial Li - coordination structure information so that the energy of the optimized molecular structure converges.

[0015] In this embodiment, since the desired Li - coordination coordinates in the initial Li - coordination structure information are obtained by theoretical calculation and may not be accurate, in order to provide accurate atomic coordinate data, Gaussian quantum chemistry calculation software is used to adjust and optimize the atomic positions in the molecule after Li - coordination, so that the energy of the optimized molecular structure converges. The atomic coordinates in the Li - coordinated molecule with converged energy are relatively accurate and can be used as the basis for subsequent experimental tests.

[0016] In addition, to achieve the above object, the present application also proposes a molecular Li - coordination structure generation device, which includes: an acquisition module for acquiring the molecular structure information of the Li - to - be - coordinated molecule, where the molecular structure information includes the atoms and atomic coordinates in the Li - to - be - coordinated molecule; an analysis module for determining the atom with the minimum electrostatic potential and the corresponding atomic coordinates in the Li - to - be - coordinated molecule according to the molecular structure information; a Li - coordination module for determining the desired Li - coordination coordinates on the spherical surface with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center of the sphere and a preset bond length as the radius, where the distance between the desired Li - coordination coordinates and the atoms other than the atom with the minimum electrostatic potential is greater than the preset bond length; a generation module for obtaining the desired molecular Li - coordination structure information of the Li - to - be - coordinated molecule according to the desired Li - coordination coordinates and the molecular structure information.

[0017] In addition, to achieve the above object, the present application also proposes a molecular Li - coordination structure generation device, which includes: a memory, a processor, and a computer program stored on the memory and executable on the processor, where the computer program is configured to implement the steps of the molecular Li - coordination structure generation method as described above.

[0018] In addition, to achieve the above object, the present application also proposes a storage medium, which is a computer - readable storage medium, and a computer program is stored on the storage medium. When the computer program is executed by a processor, it implements the steps of the molecular Li - coordination structure generation method as described above.

[0019] In addition, to achieve the above object, the present application also provides a computer program product, which includes a computer program. When the computer program is executed by a processor, the steps of the molecular ligand structure generation method described above are implemented. BRIEF DESCRIPTION OF THE DRAWINGS

[0020] The accompanying drawings herein are incorporated into the specification and constitute a part of this specification, showing embodiments consistent with the present application, and are used together with the specification to explain the principles of the present application.

[0021] To more clearly illustrate the technical solutions in the embodiments of the present application or the prior art, the following will briefly introduce the accompanying drawings required for the description of the embodiments or the prior art. Obviously, for those of ordinary skill in the art, without creative efforts, other drawings can also be obtained based on these drawings.

[0022] Figure 1 It is a schematic flowchart provided for Embodiment 1 of the molecular ligand structure generation method of the present application;

[0023] Figure 2 It is a schematic flowchart provided for Embodiment 2 of the molecular ligand structure generation method of the present application;

[0024] Figure 3 It is a schematic flowchart provided for Embodiment 3 of the molecular ligand structure generation method of the present application;

[0025] Figure 4 It is a schematic flowchart provided for Embodiment 4 of the molecular ligand structure generation method of the present application;

[0026] Figure 5 It is a schematic flowchart provided for Embodiment 5 of the molecular ligand structure generation method of the present application;

[0027] Figure 6 It is a schematic diagram for determining the desired ligand coordinates in the ligand molecule of the present application;

[0028] Figure 7 It is a schematic flowchart provided for Embodiment 6 of the molecular ligand structure generation method of the present application;

[0029] Figure 8 It is a schematic flowchart provided for Embodiment 7 of the molecular ligand structure generation method of the present application;

[0030] Figure 9 It is a schematic module structure diagram of the molecular ligand structure generation device for the embodiment of the present application;

[0031] Figure 10 It is a schematic device structure diagram of the hardware operating environment involved in the molecular ligand structure generation method for the embodiment of the present application.

[0032] The realization of the purpose, functional features and advantages of this application will be further described with reference to the embodiments and the accompanying drawings. Specific embodiments

[0033] The embodiments of the technical solutions of this application will be described in detail below with reference to the accompanying drawings. The following embodiments are only used to illustrate the technical solutions of this application more clearly, so they are only examples and cannot be used to limit the protection scope of this application.

[0034] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by those of ordinary skill in the technical field to which this application belongs; the terms used herein are only for the purpose of describing specific embodiments and are not intended to limit this application; the terms "including" and "having" and any variations thereof in the specification and claims of this application and the above drawings are intended to cover non-exclusive inclusion.

[0035] In the description of the embodiments of this application, technical terms such as "first" and "second" are only used to distinguish different objects and cannot be understood as indicating or implying relative importance or implicitly indicating the quantity, specific order or primary-secondary relationship of the indicated technical features. In the description of the embodiments of this application, "a plurality of" means two or more unless otherwise specifically defined.

[0036] Referring to "embodiments" herein means that the specific features, structures or characteristics described in connection with the embodiments may be included in at least one embodiment of this application. The phrase appears in various places in the specification does not necessarily refer to the same embodiment, nor is it an independent or alternative embodiment mutually exclusive with other embodiments. Those skilled in the art explicitly and implicitly understand that the embodiments described herein can be combined with other embodiments.

[0037] Currently, when performing computational analysis on lithium-ion battery-related materials, a large number of molecular structures are often involved in various types of computational analysis in combination with Li atoms, in order to develop anode materials with better binding performance with Li, or to develop lithium salts with stable performance, etc.

[0038] The usual method of Li doping is that engineers rely on their own chemical intuition or experience to manually add the position information of Li atoms in the molecular structure file of the molecule to be doped with Li, which is inefficient and has low effectiveness.

[0039] In view of this, in the embodiments of the present application, a method for generating a molecular Li coordination structure is proposed, and the method includes: obtaining the molecular structure information of the Li to-be-coordinated molecule, where the molecular structure information includes the atoms and atomic coordinates in the Li to-be-coordinated molecule; determining the atom with the lowest electrostatic potential and the corresponding atomic coordinates in the Li to-be-coordinated molecule according to the molecular structure information; determining the expected Li coordination coordinates on the spherical surface with the atomic coordinates corresponding to the atom with the lowest electrostatic potential as the center of the sphere and a preset bond length as the radius, where the distance between the expected Li coordination coordinates and the atoms other than the atom with the lowest electrostatic potential is greater than the preset bond length; and obtaining the expected molecular Li coordination structure information of the Li to-be-coordinated molecule according to the expected Li coordination coordinates and the molecular structure information.

[0040] In this embodiment, by inputting the molecular structure information of the Li to-be-coordinated molecule, the molecular structure of the Li to-be-coordinated molecule is then analyzed to determine the atom with the lowest electrostatic potential and the corresponding atomic coordinates in the Li to-be-coordinated molecule; since the atom with the lowest electrostatic potential means that this atom has a strong attraction to positively charged ions (such as Li+), because Li is positively charged, it will naturally tend to be attracted by the atom with a lower electrostatic potential, thus forming a stable bond. Therefore, the expected Li coordination coordinates are determined on the spherical surface with the atomic coordinates corresponding to the atom with the lowest electrostatic potential as the center of the sphere and a preset bond length as the radius, so that the Li to-be-coordinated molecule can stably bind to Li. Then, according to the expected Li coordination coordinates and the molecular structure information, the expected molecular Li coordination structure information of the Li to-be-coordinated molecule is obtained. In this embodiment, after inputting the molecular structure information of the Li to-be-coordinated molecule, the expected molecular Li coordination structure information after molecular Li coordination can be automatically generated, which improves the effectiveness and efficiency of generating the molecular Li coordination structure information compared to manually adding the position information of Li atoms in the molecular structure file of the Li to-be-coordinated molecule.

[0041] It should be noted that the execution subject of this embodiment can be a computing service device with data processing and program running functions, such as a tablet computer, a personal computer, etc., or an electronic device capable of implementing the above functions. Hereinafter, taking an electronic device as an example, this embodiment and the following embodiments will be described.

[0042] Based on the above content, the embodiments of the present application provide a method for generating a molecular Li coordination structure, referring to Figure 1 , Figure 1 which is a schematic flowchart of the first embodiment of the method for generating a molecular Li coordination structure of the present application.

[0043] In this embodiment, the method for generating a molecular Li coordination structure includes steps S10 to S40:

[0044] It should be noted that through the method for generating a molecular lithium coordination structure in the embodiments of the present application, reasonable sites for binding Li+ in the lithium-to-be-coordinated molecule can be found, ensuring better chemical stability after binding. Subsequently, a series of experimental tests can be carried out on the molecule after lithium coordination to screen out molecular materials that can be used as anode materials or lithium-containing molecular materials that can be used as lithium salts, which helps to quickly develop suitable anode materials and lithium salts.

[0045] Step S10: Obtain the molecular structure information of the lithium-to-be-coordinated molecule, where the molecular structure information includes the atoms and atomic coordinates in the lithium-to-be-coordinated molecule.

[0046] The lithium-to-be-coordinated molecule in the embodiments of the present application can be an organic molecule or an inorganic molecule. The molecular structure information of the lithium-to-be-coordinated molecule at least includes: the types of atoms in the lithium-to-be-coordinated molecule and the three-dimensional coordinates of each atom.

[0047] Implementably, the molecular structure information can be stored in the form of a Simplified molecular input line entry specification (SMILES) expression, or in file types such as sdf, xyz, mol, etc. that can express molecular structures.

[0048] Among them, SMILES is a specification that clearly describes the molecular structure using ASCII strings. SMILES represents the structure of a molecule through a series of characters, including the atoms of the molecule, the types of bonds (single bonds, double bonds, triple bonds, etc.), cyclic structures, branched structures, and optical isomers. SMILES represents the molecular structure through a short text string, which is easy to store and transmit and is suitable for database queries and input to machine learning models.

[0049] The SDF file (Structure Data File) is a commonly used format for storing chemical structure information. It contains the structure data of multiple compounds and can record the connection mode of molecules, the spatial positions of atoms, the types of bonds, and other molecular properties. Each molecular structure in the SDF file is stored in the form of a block, supporting the storage and exchange of batch molecular data and being suitable for processing by chemical informatics software.

[0050] The XYZ file is a simple text format for representing the three-dimensional structure of a molecule. The XYZ file only contains the atomic types and coordinate information of the molecule, without bond connection information. The format is simple and easy to parse, making it suitable for molecular dynamics simulations and quantum chemistry calculations.

[0051] A Mol file is a text file format that contains molecular structure information and is usually generated by chemical drawing software. The Mol file contains the atomic coordinates, bond connection information, and molecular properties of a molecule, and supports two-dimensional (2D) and three-dimensional (3D) molecular representations. Therefore, it is suitable for chemical drawing software and cheminformatics software.

[0052] In practical applications, the molecular structure information of the Li molecule to be coordinated can be stored in the form of SMILES strings as needed, or in file types such as sdf, xyz, mol, etc. There is no limitation in this embodiment.

[0053] Step S20: Determine the atom with the lowest electrostatic potential and its corresponding atomic coordinates in the Li molecule to be coordinated according to the molecular structure information.

[0054] Molecular electrostatic potential (Electrostatic Potential, ESP) is a physical quantity that describes the ability of each point in the space around a molecule to attract or repel a positive charge. Its definition is the work done when moving a unit positive charge from infinity to a certain point around the molecule. A positive value indicates repulsion, and a negative value indicates attraction. Electrostatic potential is a very important real-space function in quantum chemistry, which can be used to explain and predict intermolecular electrostatic interactions, calculate and fit electrostatic potential charges for molecular simulation, predict nucleophilic and electrophilic reaction sites, and calculate descriptors defined based on electrostatic potential to predict the condensed-phase properties of the system.

[0055] The lowest point of ESP corresponds to the region with a higher electron density in the molecule, and these regions have a strong attraction to positive charges. As a positively charged cation, Li+ will spontaneously migrate to the region with the lowest ESP (i.e., the strongest negative potential). Therefore, the atom at the lowest point of ESP is the atom in the Li molecule to be coordinated that is most likely to bind to Li+.

[0056] In this embodiment, the surface electrostatic potential of the Li molecule to be coordinated is analyzed according to the molecular structure information of the Li molecule to be coordinated, and the atom with the lowest electrostatic potential in the Li molecule to be coordinated is found. This atom with the lowest electrostatic potential is the atom in the Li molecule to be coordinated that is most likely to bind to Li+.

[0057] Step S30: Determine the expected Li coordination coordinates on the spherical surface with the atomic coordinates corresponding to the atom with the lowest electrostatic potential as the center of the sphere and the preset bond length as the radius.

[0058] After determining the atom in the Li molecule to be coordinated that is most likely to bind to Li+, that is, the atom with the lowest electrostatic potential, it is necessary to determine the atomic coordinates of the Li atom in the molecule, that is, the expected Li coordination coordinates. The distance between the expected Li coordination coordinates and other atoms except the atom with the lowest electrostatic potential is greater than the preset bond length.

[0059] First, it is expected that the distance between the Li coordinate to be coordinated and the atom with the minimum electrostatic potential should be moderate, that is, the bond length between the Li atom and the atom with the minimum electrostatic potential should be moderate. If the bond length is too short, it will lead to kinetic retardation and side reactions; if the bond length is too long, the binding stability will be weakened.

[0060] Secondly, it is expected that the distance between the Li coordinate to be coordinated and other atoms (other atoms in the molecule to be coordinated with Li except the atom with the minimum electrostatic potential) should be greater than the distance between the Li coordinate to be coordinated and the atom with the minimum electrostatic potential, that is, the bond length between other atoms and the Li atom in the molecule to be coordinated with Li should be greater than the bond length between the atom with the minimum electrostatic potential and the Li atom.

[0061] This is because if the distance between the Li atom and other atoms in the molecule to be coordinated with Li is less than or equal to the bond length between the atom with the minimum electrostatic potential and the Li atom, it may lead to molecular structure distortion or side reactions that change the chemical properties of the molecule, and the chemical stability of the molecule is poor. And the atom with the minimum electrostatic potential has the strongest electrostatic attraction to Li+, which promotes Li+ to approach the atom with the minimum electrostatic potential preferentially and form a shorter bond length. Although other atoms in the molecule to be coordinated with Li also have electrostatic attraction to Li+, due to the weaker electrostatic attraction of other molecules, the bond length between Li+ and other atoms is naturally longer.

[0062] In this embodiment, the bond length between the Li atom and the atom with the minimum electrostatic potential is a preset bond length, and the preset bond length can be taken from 1.3 Å to 1.8 Å. This range is the typical range of the sum of the covalent radius and the van der Waals radius of common atoms (such as O, N, S, etc.) in organic or inorganic molecules with Li+. The bond length between the Li atom and the atom with the minimum electrostatic potential is relatively moderate between 1.3 Å and 1.8 Å. Among them, Å (angstrom), angstrom is a unit of length, commonly used to represent the size of atoms, molecules or crystals, and 1 angstrom is equal to 10 -10 meters (i.e., 0.1 nanometers).

[0063] It is feasible that the preset bond length can be 1.5 Å. Through experimental verification, 1.5 Å can balance the reasonable distance of the coordination bond and avoid excessive repulsion between atoms, ensuring the chemical stability of the generation site. Of course, the preset bond length can also be 1.4 Å, 1.6 Å, etc., and can be selected according to the actual situation, as long as the preset bond length is between 1.3 Å and 1.8 Å, which is not limited in this embodiment.

[0064] After determining the value of the preset bond length, on the spherical surface with the atomic coordinate corresponding to the atom with the minimum electrostatic potential as the center of the sphere and the preset bond length as the radius, the expected Li coordinate to be coordinated is determined.

[0065] Step S40, according to the expected Li coordinate to be coordinated and the molecular structure information, the expected molecular Li coordination structure information of the molecule to be coordinated with Li is obtained.

[0066] After obtaining the desired Li-coordinated coordinates, adding the desired Li-coordinated coordinates to the molecular structure information of the Li-to-be-coordinated molecule can yield the desired molecular Li-coordinated structure information of the Li-to-be-coordinated molecule. In this way, testers can conduct a series of experimental tests on the Li-coordinated molecular structure corresponding to the desired molecular Li-coordinated structure information to screen out molecular materials that can be used as anode materials or Li-containing molecular materials that can be used as lithium salts, which helps to quickly develop suitable anode materials and lithium salts.

[0067] In the embodiments of the present application, after inputting the molecular structure information of the Li-to-be-coordinated molecule, the desired molecular Li-coordinated structure information after molecular Li coordination can be automatically generated. Compared with manually adding the position information of Li atoms in the molecular structure file of the Li-to-be-coordinated molecule, the effectiveness and efficiency of generating the molecular Li-coordinated structure information are improved.

[0068] In a feasible implementation manner, referring to Figure 2 , the above step S10 includes the following steps S101 and S102:

[0069] Step S101, obtain the initial molecular structure information of the Li-to-be-coordinated molecule, where the initial molecular structure information includes the atoms and initial atomic coordinates in the Li-to-be-coordinated molecule.

[0070] The initial molecular structure information of the Li-to-be-coordinated molecule can be obtained from an online database, or the initial molecular structure information of the Li-to-be-coordinated molecule can be generated using chemical modeling software. The initial molecular structure information includes the atoms and initial atomic coordinates in the Li-to-be-coordinated molecule.

[0071] In this embodiment, the initial molecular structure information can also be stored using the Simplified molecular input line entry specification (SMILES) expression, or file types such as sdf, xyz, mol, etc. that can express the molecular structure for storing the initial molecular structure information.

[0072] Step S102, optimize the molecular structure corresponding to the initial molecular structure information using Gaussian quantum chemistry calculation software to obtain the molecular structure information of the Li-to-be-coordinated molecule.

[0073] Since the initial atomic coordinates in the initial molecular structure information may not be accurate, in order to provide accurate atomic coordinate data, the atomic positions of the Li-to-be-coordinated molecule are adjusted and optimized using Gaussian quantum chemistry calculation software, so that the energy of the optimized molecular structure converges. The atomic coordinates of the Li-to-be-coordinated molecule with converged energy are relatively accurate, thereby providing accurate atomic coordinate data for subsequent calculations.

[0074] It is achievable that the calculation keywords of the Gaussian quantum chemistry calculation software are: # freq opt b3lyp / 6-311++g(d,p) pop=reg. Among them, B3LYP is a functional, indicating that the B3LYP functional in density functional theory is selected for the calculation, which is applicable to the calculation of the electronic structure of the lithium system; 6-311G(d,p) is a basis set, including polarization functions and diffuse functions, which can accurately describe the valence electron behavior of Li; the opt keyword starts geometric optimization and automatically adjusts the atomic coordinates to the energy minimum point. The Gaussian quantum chemistry calculation software is used to optimize the atomic positions in the initial molecular structure information so that the energy of the optimized molecular structure converges.

[0075] The Gaussian quantum chemistry calculation software optimizes the molecular structure corresponding to the initial molecular structure information. After the self-consistent field iteration calculation converges, the most stable structure with the lowest energy is found. The selection of the functional and basis set for the calculation is: b3lyp / 6-311++g(d,p). The molecular structure information with the structure optimization completed is obtained, denoted as the R-xyz file. The atomic coordinates in the molecular structure information with the structure optimization completed are relatively accurate.

[0076] In a feasible implementation manner, referring to Figure 3 , the above step S102 includes the following steps S1021 and S1022.

[0077] Step S1021, generate an input file according to the initial molecular structure information and a preset input script.

[0078] Since the input file required by the Gaussian quantum chemistry calculation software needs to contain calculation keywords and the atomic and atomic coordinate information of the calculated molecule. Therefore, in this embodiment, an input file readable by the Gaussian quantum chemistry calculation software is automatically generated in batches according to the initial molecular structure information and a preset input script. Among them, the calculation keywords included in the preset input script are: # freq opt b3lyp / 6-311++g(d,p) pop=reg. If different Li molecules to be matched need to be calculated, only the initial molecular structure information in the input file needs to be replaced.

[0079] In this embodiment, the preset input script combined with the initial molecular structure information of different Li molecules to be matched can automatically generate an input file readable by Gaussian in batches, which can improve the calculation efficiency.

[0080] Step S1022, input the input file into the Gaussian quantum chemistry calculation software to obtain the molecular structure information of the Li molecule to be matched.

[0081] After automatically generating Gaussian-readable input files for all Li molecules to be matched in batches using a preset input script, the input files are input into Gaussian quantum chemistry calculation software to obtain the molecular structure information of the Li molecules to be matched after molecular structure optimization.

[0082] In a feasible implementation manner, referring to Figure 4 , the above step S20 includes the following steps S201 and S202:

[0083] Step S201, input the molecular structure information into a molecular surface electrostatic potential analysis software to obtain the electrostatic potential of each atom in the Li molecules to be matched.

[0084] In this embodiment, the molecular structure information of the Li molecules to be matched obtained in step S10 is input into a molecular surface electrostatic potential analysis software for molecular surface analysis to obtain the electrostatic potential (electrostatic potential, ESP) distribution, so as to obtain the electrostatic potential value of each atom.

[0085] Optionally, the molecular surface electrostatic potential analysis software can adopt Gaussian quantum chemistry calculation software, molecular dynamics simulation and visualization software (Visual Molecular Dynamics, VMD), quantum chemistry wave function analysis software (Multiwfn), etc.

[0086] It is worth noting that since the Multiwfn analysis software also requires the wave function information of atoms, therefore, if the quantum chemistry wave function analysis software (Multiwfn) is used to analyze the electrostatic potential of each atom in the Li molecules to be matched, the input molecular structure information also needs to include the wave function information of each atom in the Li molecules to be matched.

[0087] Specifically, input the molecular structure information (including the atoms, atomic coordinates, and wave function information of the atoms in the Li molecules to be matched) into the Multiwfn analysis software. The Multiwfn analysis software outputs a log file. By searching for the keyword "Total ESP without contribution" in the output log file, this keyword points to the ESP output value in the output log file. Therefore, by searching for this keyword, the ESP value and the atom corresponding to the ESP value can be extracted from the output log file. Storing the ESP value, the atom corresponding to the ESP value, and the atomic coordinates in an array, the electrostatic potential of each atom in the Li molecules to be matched is obtained.

[0088] Step S202, determine the atom with the minimum electrostatic potential and the corresponding atomic coordinates.

[0089] After determining the electrostatic potential of each atom in the Li molecule to be coordinated, the atom corresponding to the minimum ESP value and its atomic coordinates are found through a sorting algorithm.

[0090] In a feasible implementation, referring to Figure 5 , the above step S30 includes the following steps S301 and S305.

[0091] It should be noted that this embodiment is a specific implementation of step S30, and its purpose is to determine the expected Li coordination coordinates on the sphere with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center of the sphere and the preset bond length as the radius. The expected Li coordination coordinates need to meet condition 1: the distance between the expected Li coordination coordinates and the atom with the minimum electrostatic potential should be moderate; condition 2: the distance between the expected Li coordination coordinates and other atoms (other atoms in the Li molecule to be coordinated except the atom with the minimum electrostatic potential) should be greater than the distance between the expected Li coordination coordinates and the atom with the minimum electrostatic potential.

[0092] The following combines Figure 5 to elaborate in detail on the process of determining the expected Li coordination coordinates in this embodiment.

[0093] Step S301, randomly generate the first candidate coordinates on the sphere with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center of the sphere and the first preset bond length as the radius.

[0094] In this embodiment, the bond length between the Li atom and the atom with the minimum electrostatic potential is the first preset bond length. The first preset bond length can be taken from 1.3 Å to 1.8 Å, and this range is the typical range of the sum of the covalent radius and the van der Waals radius of Li+ and common atoms (such as O, N, S, etc.) in organic or inorganic molecules. The bond length between the Li atom and the atom with the minimum electrostatic potential is relatively moderate between 1.3 Å and 1.8 Å.

[0095] It is feasible that the first preset bond length can be 1.5 Å. Through experimental verification, 1.5 Å can balance the reasonable distance of the coordination bond and avoid excessive repulsion between atoms, ensuring the chemical stability of the generated site. Of course, the first preset bond length can also be 1.4 Å, 1.6 Å, etc., and can be selected according to the actual situation as long as the first preset bond length is between 1.3 Å and 1.8 Å. It is not limited in this embodiment.

[0096] Since the atom in the Li molecule to be coordinated that is most likely to bind to Li+ is the atom with the minimum electrostatic potential, it can be determined that the Li atom must be located on the sphere with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center of the sphere and the first preset bond length as the radius. Therefore, the first candidate coordinates can be randomly generated on this sphere (the first candidate coordinates meet the above condition 1), and then it is determined whether this candidate coordinate can be used as the expected Li coordination coordinates by verifying whether this candidate coordinate meets the above condition 2.

[0097] Step S302: Record the number of times the first candidate coordinates are randomly generated, and determine whether the number of times exceeds a preset number of times. If it exceeds the preset number of times, end the process; if it does not exceed the preset number of times, execute step S303.

[0098] To avoid the situation where the first candidate coordinates randomly generated multiple times cannot meet condition 2, resulting in the process entering an infinite loop. Therefore, record the number of times the first candidate coordinates are randomly generated, and determine whether the number of times the first candidate coordinates are randomly generated exceeds the preset number of times. If it exceeds the preset number of times, it indicates that the first candidate coordinates randomly generated multiple times cannot meet condition 2. At this time, the probability of finding coordinates that meet condition 2 on this spherical surface is relatively small, and the process can be directly ended, and the user can be prompted that the expected Li-matching coordinates are not found. If it does not exceed the preset number of times, execute step S303.

[0099] It is feasible that the preset number of times should not be too small. If the preset number of times is too small, it may lead to the inability to find the expected Li-matching coordinates. It is feasible that the preset number of times can be 100 times or 500 times, and can be selected according to actual needs, and is not limited in this embodiment.

[0100] Step S303: Determine whether the distances between the first candidate coordinates and the atoms other than the atom with the minimum electrostatic potential in the molecule to be Li-matched are all greater than the first preset bond length. If they are all greater, execute step S304; if they are not all greater, return to step S301.

[0101] In this embodiment, calculate the distances between the randomly generated first candidate coordinates and the atoms other than the atom with the minimum electrostatic potential in the molecule to be Li-matched. If the distance between any one of the other atoms and the first candidate coordinates is less than or equal to the first preset bond length, stop the calculation, determine that the first candidate coordinates do not meet condition 2. At this time, return to execute step S301 to regenerate the first candidate coordinates for calculation. If the distances between the other atoms and the first candidate coordinates are all greater than the first preset bond length, determine that the first candidate coordinates meet condition 2. At this time, execute step S304 to determine the first candidate coordinates that meet condition 2 as the expected Li-matching coordinates.

[0102] Step S304: Determine the first candidate coordinates as the expected Li-matching coordinates.

[0103] See Figure 6 , the following takes the atom with the minimum electrostatic potential as atom P, the coordinates of atom P are (x0, y0, z0), and the first preset bond length is 1.5 Å as an example to illustrate this embodiment:

[0104] Taking the coordinates (x0, y0, z0) of atom P as the center of the sphere and the radius R as 1.5 Å to form a spherical surface, the distance from any point on this spherical surface to atom P is 1.5 Å.

[0105] Generate a set of three-dimensional coordinates randomly on the sphere, denoted as point X1 (x 11 , y 11 , z 11 ). Taking point X1 as the center, calculate the distances between point X1 and other atoms in the Li molecule to be matched except atom P. Assume the coordinates of other atoms are represented by (x n , y n , z n ). Then the distance D between point X1 and other atoms can be calculated by the following formula (1):

[0106]

[0107] Judge whether the distance D between point X1 and other atoms is greater than 1.5 Å through the above formula (1). If the distance between any other atom and point X1 is less than or equal to 1.5 Å, return and execute the step of generating a set of three-dimensional coordinates randomly, and regenerate the coordinates of point X2 (x 12 , y 12 , z 12 ).

[0108] Calculate the distances between point X2 and other atoms in the Li molecule to be matched except atom P. If the distance between any other atom and point X2 is less than or equal to 1.5 Å, return and execute the step of generating a set of three-dimensional coordinates randomly, and regenerate the coordinates of point X3 (x 13 , y 13 , z 13 ). If the number of times of randomly generating coordinates exceeds the preset number of times (such as 500 times), end the process and prompt the user that the expected Li-coordinating coordinates are not found.

[0109] If only the distance between atom P and point X3 is equal to 1.5 Å, while the distances between other atoms and point X3 are greater than 1.5 Å, then the coordinates of point X3 generated are the expected Li-coordinating coordinates. At this time, end the entire process, save the coordinates of point X3 (x 13 , y 13 , z 13 ), and write the expected Li-coordinating coordinates (x 13 , y 13 , z 13 ) into the molecular structure information of the Li molecule to be matched.

[0110] In a feasible implementation manner, referring to Figure 7 , compared with the flowchart shown in Figure 5 , in step S302 of this embodiment, if it is judged that the number of times of randomly generating the first candidate coordinates exceeds the preset number of times, execute steps S305 to S309.

[0111] It should be noted that Figure 5In the illustrated embodiment, if the number of times of randomly generating the first candidate coordinates exceeds the preset number of times, the process is directly ended, resulting in the inability to determine the expected ligand coordinates. In this embodiment, an implementation method is proposed. Even when the number of times of randomly generating the first candidate coordinates exceeds the preset number of times, it is still possible to find the expected ligand coordinates through the implementation method of this embodiment.

[0112] The following combines Figure 7 to elaborate in detail on the process of determining the expected ligand coordinates in this embodiment when the number of times of randomly generating the first candidate coordinates exceeds the preset number of times.

[0113] Step S305: Determine a second preset bond length, where the second preset bond length is less than the first preset bond length.

[0114] Since randomly generating the first candidate coordinates multiple times on the sphere with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center and the first preset bond length as the radius cannot be used as the expected ligand coordinates. This situation may be due to the relatively large setting of the first preset bond length, resulting in the first candidate coordinates generated on this sphere not meeting condition 2. Therefore, determine the second preset bond length, and the second preset bond length is less than the first preset bond length.

[0115] It should be noted that the second preset bond length still takes values within the range of 1.3 Å to 1.8 Å, and both the second preset bond length and the first preset bond length are taken from this range. For example, if the first preset bond length is 1.5 Å, then the second preset bond length can be 1.4 Å.

[0116] Step S306: Randomly generate second candidate coordinates on the sphere with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center and the second preset bond length as the radius.

[0117] After adjusting the first preset bond length to the second preset bond length, a sphere is formed with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center and the second preset bond length as the radius. The distance from any point on this sphere to the center of the sphere is the second preset bond length.

[0118] Generate second candidate coordinates on this sphere (the second candidate coordinates meet the above condition 1), and then determine whether this second candidate coordinate can be used as the expected ligand coordinate by verifying whether this second candidate coordinate meets the above condition 2.

[0119] Step S307: Record the number of times of randomly generating the second candidate coordinates, and determine whether the number of times exceeds the preset number of times. If it exceeds the preset number of times, end the process; if it does not exceed the preset number of times, execute step S308.

[0120] To avoid the situation where the second candidate coordinates randomly generated multiple times fail to meet Condition 2, leading to an infinite loop in the process, the number of times the second candidate coordinates are randomly generated is recorded. It is determined whether the number of times the second candidate coordinates are randomly generated exceeds a preset number. If it exceeds the preset number, it indicates that the second candidate coordinates randomly generated multiple times cannot meet Condition 2. At this time, the probability of finding coordinates that meet Condition 2 on this spherical surface is relatively small, and the process can be directly terminated, and the user is prompted that the desired Li coordination coordinates are not found. If it does not exceed the preset number, step S308 is executed.

[0121] Step S308: Determine whether the distances between the second candidate coordinates and the atoms other than the atom with the minimum electrostatic potential in the Li molecule to be coordinated are all greater than the second preset bond length. If they are all greater, execute step S309; if not all greater, return to the said step S306.

[0122] In this embodiment, the distances between the randomly generated second candidate coordinates and the atoms other than the atom with the minimum electrostatic potential in the Li molecule to be coordinated are calculated. If the distance between any one of the other atoms and the second candidate coordinates is less than or equal to the second preset bond length, the calculation is stopped, and it is determined that the second candidate coordinates do not meet Condition 2. At this time, return to execute step S306 to regenerate the second candidate coordinates for calculation. If the distances between the other atoms and the second candidate coordinates are all greater than the second preset bond length, it is determined that the second candidate coordinates meet Condition 2. At this time, execute step S309 to determine the second candidate coordinates that meet Condition 2 as the desired Li coordination coordinates.

[0123] Step S309: Determine the second candidate coordinates as the desired Li coordination coordinates.

[0124] The following is an example of this embodiment with the atom with the minimum electrostatic potential being atom P, the coordinates of atom P being (x0, y0, z0), and the second preset bond length being 1.4 Å:

[0125] Taking the coordinates (x0, y0, z0) of atom P as the center of a sphere, a spherical surface with a radius R of 1.4 Å is formed. The distance from any point on this spherical surface to atom P is 1.4 Å.

[0126] A set of three-dimensional coordinates is randomly generated on this spherical surface, denoted as point Y (x 21 , y 21 , z 21 ). Taking point Y as the center, calculate the distances between point Y and the atoms other than atom P in the Li molecule to be coordinated. Assuming the coordinates of the other atoms are represented by (x n , y n , z n ), then the distance D between point Y and the other atoms can be calculated by the following formula (2):

[0127]

[0128] Judge whether the distance D between point Y and other atoms is greater than 1.4 Å through the above formula (2). If the distance between any other atom and point Y is less than or equal to 1.4 Å, return and execute the step of randomly generating a set of three-dimensional coordinates, and randomly generate the coordinates of point Y again (x 22 , y 22 , z 22 ), and recalculate the distances between point Y and other atoms except atom P in the Li molecule to be coordinated. If the number of times of randomly generating coordinates exceeds the preset number of times (such as 500 times), end the process and prompt the user that the expected coordinated Li coordinates are not found.

[0129] If only the distance between atom P and point Y is equal to 1.4 Å, while the distances between other atoms and point Y are greater than 1.4 Å, the generated coordinates of point Y are the expected coordinated Li coordinates. At this time, end the entire process and save the coordinates of point Y (x 21 , y 21 , z 21 ), and write the expected coordinated Li coordinates (x 21 , y 21 , z 21 ) into the molecular structure information of the Li molecule to be coordinated.

[0130] In some examples, if after adjusting the first preset bond length to the second preset bond length, randomly generating multiple second candidate coordinates on the sphere with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center and the second preset bond length as the radius cannot be used as the expected coordinated Li coordinates, at this time, the second preset bond length can be continuously reduced and rejudged. The number of times of adjusting the second preset bond length can be set as needed, and no matter how many times it is adjusted, the value of the reduced bond length should be within a moderate range of 1.3 Å to 1.8 Å.

[0131] In a feasible implementation manner, referring to Figure 8 , the above step S40 includes the following steps S401 and S402:

[0132] Step S401, add the expected coordinated Li coordinates to the molecular structure information to obtain the initial coordinated Li structure information.

[0133] After obtaining the expected coordinated Li coordinates, add the expected coordinated Li coordinates to the molecular structure information to obtain the initial coordinated Li structure information.

[0134] Step S402, use the Gaussian quantum chemistry calculation software to optimize the coordinated Li molecular structure of the initial coordinated Li structure information to obtain the expected molecular coordinated Li structure information.

[0135] Since the expected Li-coordination coordinates in the initial Li-coordinated structure information are obtained by theoretical calculations and may not be accurate, in order to provide accurate atomic coordinate data, the Gaussian quantum chemistry calculation software is used to adjust and optimize the atomic positions in the molecule after Li-coordination, so that the energy of the optimized molecular structure converges. The atomic coordinates in the Li-coordinated molecule with converged energy are relatively accurate and can be used as the basis for subsequent experimental tests.

[0136] It is achievable that the calculation keywords of the Gaussian quantum chemistry calculation software are: # freq opt b3lyp / 6-311++g(d,p) pop=reg. Among them, B3LYP is a functional, indicating that the B3LYP functional in density functional theory is selected for the calculation, which is applicable to the calculation of the electronic structure of the lithium system; 6-311G(d,p) is a basis set, including polarization functions and diffuse functions, which can accurately describe the valence electron behavior of Li; the opt keyword starts geometric optimization and automatically adjusts the atomic coordinates to the energy minimum point. The Gaussian quantum chemistry calculation software is used to optimize the atomic positions in the initial Li-coordinated structure information so that the energy of the optimized molecular structure converges.

[0137] The Gaussian quantum chemistry calculation software optimizes the molecular structure corresponding to the expected molecular Li-coordinated structure information. After the self-consistent field iteration calculation converges, the stable structure with the lowest energy is found. The selection of the functional and basis set for the calculation is: b3lyp / 6-311++g(d,p). The expected molecular Li-coordinated structure information with completed structure optimization is obtained. The atomic coordinates in the expected molecular Li-coordinated structure information with completed structure optimization are relatively accurate.

[0138] In a feasible implementation manner, the method for generating the molecular Li-coordinated structure further includes: if there are multiple atoms with the minimum electrostatic potential in the molecule to be Li-coordinated, the expected Li-coordination coordinates are determined respectively for each atom with the minimum electrostatic potential to obtain multiple expected Li-coordination coordinates; according to the expected Li-coordination coordinates and the molecular structure information, the expected molecular Li-coordinated structure information of the molecule to be Li-coordinated is obtained, including: according to the multiple expected Li-coordination coordinates and the molecular structure information, the candidate molecular Li-coordinated structure information corresponding to each expected Li-coordination coordinate is determined respectively to obtain multiple candidate molecular Li-coordinated structure information; the candidate molecular Li-coordinated structure information with the lowest molecular structure energy among the multiple candidate molecular Li-coordinated structure information is determined as the expected molecular Li-coordinated structure information of the molecule to be Li-coordinated.

[0139] In this embodiment, for the case where there are multiple atoms with the minimum electrostatic potential in the Li molecule to be coordinated, the expected Li-coordinating coordinates are determined respectively according to each atom with the minimum electrostatic potential, so as to obtain multiple expected Li-coordinating coordinates. Then, the candidate molecular Li-coordinating structure information corresponding to each expected Li-coordinating coordinate is determined respectively. Since the lower the energy of the molecular structure, the more stable the molecular structure energy and the better the chemical stability of the molecule after Li coordination, among the multiple candidate molecular Li-coordinating structure information, the candidate molecular Li-coordinating structure information with the lowest molecular structure energy is selected as the expected molecular Li-coordinating structure information of the Li molecule to be coordinated.

[0140] Assume that the atoms with the minimum electrostatic potential in the Li molecule to be coordinated include three atoms, namely atom P, atom Q, and atom W. Then, the expected Li-coordinating coordinates are determined respectively for these three atoms. The expected Li-coordinating coordinates of atom P are (x1, y1, z1), the expected Li-coordinating coordinates of atom Q are (x2, y2, z2), and the expected Li-coordinating coordinates of atom W are (x3, y3, z3). The expected Li-coordinating coordinates (x1, y1, z1) are added to the molecular structure information of the Li molecule to be coordinated to obtain the first candidate molecular Li-coordinating structure information. The expected Li-coordinating coordinates (x2, y2, z2) are added to the molecular structure information of the Li molecule to be coordinated to obtain the second candidate molecular Li-coordinating structure information. The expected Li-coordinating coordinates (x3, y3, z3) are added to the molecular structure information of the Li molecule to be coordinated to obtain the third candidate molecular Li-coordinating structure information. The energies of the molecular structures in the first candidate molecular Li-coordinating structure information, the second candidate molecular Li-coordinating structure information, and the third candidate molecular Li-coordinating structure information are calculated respectively. Since the lower the energy of the molecular structure, the more stable the molecular structure energy and the better the chemical stability of the molecule after Li coordination, the candidate molecular Li-coordinating structure information with the lowest energy is determined as the expected molecular Li-coordinating structure information of the Li molecule to be coordinated, so as to ensure the chemical stability of the molecular structure after Li coordination corresponding to the expected molecular Li-coordinating structure information.

[0141] As described above, it is only the specific implementation manner of the present application, but the protection scope of the present application is not limited thereto. Any person skilled in the art can easily think of changes or substitutions within the technical scope disclosed in the present application, and all should be covered by the protection scope of the present application. Therefore, the protection scope of the present application should be subject to the protection scope of the claims.

[0142] The present application also provides a device for generating a molecular Li-coordinating structure. Please refer to Figure 9 , the device for generating a molecular Li-coordinating structure includes:

[0143] An acquisition module 10, configured to acquire the molecular structure information of the Li molecule to be coordinated, where the molecular structure information includes the atoms and atomic coordinates in the Li molecule to be coordinated.

[0144] An analysis module 20, configured to determine an atom with the minimum electrostatic potential in the Li molecule to be coordinated and the corresponding atomic coordinates according to the molecular structure information.

[0145] A Li coordination module 30, configured to determine an expected Li coordination coordinate on a sphere centered at the atomic coordinate corresponding to the atom with the minimum electrostatic potential and with a preset bond length as the radius, where the distance between the expected Li coordination coordinate and other atoms except the atom with the minimum electrostatic potential is greater than the preset bond length.

[0146] A generation module 40, configured to obtain the expected molecular Li coordination structure information of the Li molecule to be coordinated according to the expected Li coordination coordinate and the molecular structure information.

[0147] The molecular Li coordination structure generation device provided by the present application adopts the molecular Li coordination structure generation method in the above-mentioned embodiment. After the acquisition module acquires the molecular structure information of the Li molecule to be coordinated, the molecule module, the Li coordination module, and the generation module can cooperate with each other to automatically generate the expected molecular Li coordination structure information after Li coordination. Compared with manually adding the position information of Li atoms in the molecular structure file of the Li molecule to be coordinated, the effectiveness and efficiency of generating the molecular Li coordination structure information are improved.

[0148] It should be noted that the molecular Li coordination structure generation device provided by the present application is used to implement the molecular Li coordination structure generation method in any of the above embodiments. To avoid repetition, it will not be described in detail in this embodiment.

[0149] The present application provides a molecular Li coordination structure generation device, which includes: at least one processor; and a memory communicatively connected to the at least one processor; wherein, the memory stores instructions executable by the at least one processor, and the instructions are executed by the at least one processor so that the at least one processor can execute the molecular Li coordination structure generation method in any of the above embodiments.

[0150] Refer to the following Figure 10 , which shows a schematic structural diagram of a molecular Li coordination structure generation device suitable for implementing the embodiments of the present application. The molecular Li coordination structure generation device in the embodiments of the present application may include, but is not limited to, mobile terminals such as mobile phones, laptop computers, digital broadcast receivers, PDAs (Personal Digital Assistants), PADs (Portable Application Descriptions), PMPs (Portable Media Players), vehicle-mounted terminals (such as vehicle-mounted navigation terminals), etc., and fixed terminals such as digital TVs, desktop computers, etc. Figure 10The illustrated molecular ligand structure generation device is merely an example and should not impose any limitations on the functions and usage scope of the embodiments of this application.

[0151] As Figure 10 shown, the molecular ligand structure generation device may include a processing device 1001 (such as a central processing unit, a graphics processing unit, etc.), which can perform various appropriate actions and processes according to a program stored in a read-only memory (ROM: Read Only Memory) 1002 or a program loaded from a storage device 1003 into a random access memory (RAM: Random Access Memory) 1004. In the RAM 1004, various programs and data required for the operation of the molecular ligand structure generation device are also stored. The processing device 1001, the ROM 1002, and the RAM 1004 are connected to each other through a bus 1005. An input / output (I / O) interface 1006 is also connected to the bus. Generally, the following systems may be connected to the I / O interface 1006: an input device 1007 including, for example, a touch screen, a touchpad, a keyboard, a mouse, an image sensor, a microphone, an accelerometer, a gyroscope, etc.; an output device 1008 including, for example, a liquid crystal display (LCD: Liquid Crystal Display), a speaker, a vibrator, etc.; a storage device 1003 including, for example, a magnetic tape, a hard disk, etc.; and a communication device 1009. The communication device 1009 may allow the molecular ligand structure generation device to communicate with other devices wirelessly or wiredly to exchange data. Although the figure shows a molecular ligand structure generation device having various systems, it should be understood that it is not required to implement or have all the shown systems. More or fewer systems may be alternatively implemented or had.

[0152] Specifically, according to the embodiments disclosed in this application, the processes described above with reference to the flowcharts can be implemented as computer software programs. For example, the embodiments disclosed in this application include a computer program product, which includes a computer program carried on a computer-readable medium, and the computer program contains program codes for executing the methods shown in the flowcharts. In such an embodiment, the computer program can be downloaded and installed from a network through the communication device, or installed from the storage device 1003, or installed from the ROM 1002. When the computer program is executed by the processing device 1001, the above-mentioned functions defined in the methods of the embodiments disclosed in this application are executed.

[0153] The beneficial effects of the molecular ligand structure generation device provided in this application are the same as those of the molecular ligand structure generation method provided in the above embodiments, and other technical features in the molecular ligand structure generation device are the same as the features disclosed in the method of the previous embodiment, and will not be elaborated herein.

[0154] It should be understood that each part disclosed in this application can be implemented by hardware, software, firmware, or a combination thereof. In the description of the above embodiments, specific features, structures, materials, or characteristics can be combined in a suitable manner in any one or more embodiments or examples.

[0155] As described above, the above are only specific embodiments of this application, but the protection scope of this application is not limited thereto. Any person skilled in the art can easily think of changes or substitutions within the technical scope disclosed in this application, and all should be covered by the protection scope of this application. Therefore, the protection scope of this application should be subject to the protection scope of the claims.

[0156] This application provides a computer-readable storage medium having computer-readable program instructions (i.e., computer programs) stored thereon, and the computer-readable program instructions are used to execute the molecular ligand structure generation method in the above embodiments.

[0157] The computer-readable storage medium provided by this application can be, for example, a USB flash drive, but is not limited to electrical, magnetic, optical, electromagnetic, infrared, or semiconductor systems, devices, or any combination of the above. More specific examples of computer-readable storage media can include, but are not limited to: electrical connections with one or more wires, portable computer disks, hard disks, random access memory (RAM: Random Access Memory), read-only memory (ROM: Read Only Memory), erasable programmable read-only memory (EPROM: Erasable Programmable Read Only Memory or flash memory), optical fibers, portable compact disk read-only memory (CD-ROM: CD-Read Only Memory), optical storage devices, magnetic storage devices, or any suitable combination of the above. In this embodiment, the computer-readable storage medium can be any tangible medium that contains or stores a program, and this program can be used by or combined with an instruction execution system, device, or device. The program code contained on the computer-readable storage medium can be transmitted by any appropriate medium, including but not limited to: wires, optical cables, RF (Radio Frequency), etc., or any suitable combination of the above.

[0158] The above computer-readable storage medium can be included in the molecular ligand structure generation device; it can also exist separately without being assembled into the molecular ligand structure generation device.

[0159] The above computer-readable storage medium carries one or more programs, which, when executed by a molecular ligand structure generation device, cause the molecular ligand structure generation device to: obtain the molecular structure information of a ligand molecule to be ligated, where the molecular structure information includes the atoms and atomic coordinates in the ligand molecule to be ligated; determine the atom with the minimum electrostatic potential and the corresponding atomic coordinates in the ligand molecule to be ligated according to the molecular structure information; determine the desired ligation coordinates on the spherical surface with the atomic coordinates corresponding to the atom with the minimum electrostatic potential as the center of the sphere and a preset bond length as the radius; and obtain the desired molecular ligand structure information of the ligand molecule to be ligated according to the desired ligation coordinates and the molecular structure information.

[0160] Computer program code for performing the operations of the present application may be written in one or more programming languages or combinations thereof. The programming languages include object-oriented programming languages such as Java, Smalltalk, C++, and also include conventional procedural programming languages such as the "C" language or similar programming languages. The program code may be executed entirely on the user's computer, partially on the user's computer, executed as a stand-alone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In the case of a remote computer, the remote computer may be connected to the user's computer through any type of network, including a local area network (LAN) or a wide area network (WAN), or may be connected to an external computer (for example, by connecting through an Internet service provider using the Internet).

[0161] The flowcharts and block diagrams in the accompanying drawings illustrate the possible architectures, functions, and operations of systems, methods, and computer program products according to various embodiments of the present application. In this regard, each block in the flowchart or block diagram may represent a module, a program segment, or a part of code that contains one or more executable instructions for implementing a specified logical function. It should also be noted that in some alternative implementations, the functions marked in the blocks may occur in a different order than marked in the accompanying drawings. For example, two consecutive blocks shown may actually be executed substantially in parallel, and they may sometimes be executed in the reverse order, depending on the functions involved. It should also be noted that each block in the block diagram and / or flowchart, and the combination of blocks in the block diagram and / or flowchart, may be implemented by a dedicated hardware-based system for performing the specified functions or operations, or may be implemented by a combination of dedicated hardware and computer instructions.

[0162] The modules involved in the embodiments described in this application can be implemented in software or in hardware. Among them, the name of the module does not constitute a limitation to the unit itself in some cases.

[0163] The beneficial effects of the computer-readable storage medium provided in this application are the same as those of the molecular ligand structure generation method provided in the above embodiments, and will not be elaborated here.

[0164] This application also provides a computer program product, including a computer program, and when the computer program is executed by a processor, it implements the steps of the molecular ligand structure generation method as described above. The beneficial effects of the computer program product provided in this application are the same as those of the molecular ligand structure generation method provided in the above embodiments, and will not be elaborated here.

[0165] The above are only some embodiments of this application, and do not limit the patent scope of this application. Any equivalent structural transformation made by using the content of the specification and drawings of this application under the technical concept of this application, or any direct / indirect application in other related technical fields, is included in the patent protection scope of this application.

Claims

1. A method for generating a molecular coordination structure, characterized in that: Applied to a molecular configuration structure generating device, the method comprises: Acquiring molecular structure information of the molecule to be coordinated, wherein the molecular structure information includes atoms and atomic coordinates in the molecule to be coordinated; Determine the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the Li molecule to be coordinated according to the molecular structure information; Determine the expected coordination coordinates on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the sphere center and the preset bond length as the radius, wherein the distance between the expected coordination coordinates and other atoms except the atom with the smallest electrostatic potential is greater than the preset bond length; According to the expected coordination coordinates and the molecular structure information, the expected molecular coordination structure information of the molecule to be coordinated is obtained.

2. The method according to claim 1, characterized in that The step of determining the desired coordination coordinates on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the sphere center and the preset bond length as the radius includes: Randomly generate first candidate coordinates on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the sphere center and the first preset bond length as the radius; If the distances between the first candidate coordinate and the atoms in the to-be-coordinated Li molecule except the atom with the smallest electrostatic potential are all greater than the first preset bond length, the first candidate coordinate is determined as the desired coordination coordinate; If the distance between the first candidate coordinate and any one of the other atoms is less than or equal to the first preset bond length, return to execute the step of randomly generating the first candidate coordinates until the distance between the first candidate coordinate and the other atoms is greater than the first preset bond length, or the number of times the step of randomly generating the first candidate coordinates is executed exceeds the preset number, the loop ends.

3. The method according to claim 2, characterized in that The method further includes: if the step of randomly generating the first candidate coordinates is performed more than the preset number of times, and the distance between the first candidate coordinates and the other atoms is still not greater than the first preset bond length; Determining a second preset bond length, wherein the second preset bond length is smaller than the first preset bond length; Randomly generate second candidate coordinates on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the sphere center and the second preset bond length as the radius; If the distances between the second candidate coordinates and the atoms in the to-be-coordinated Li molecule except the atom with the smallest electrostatic potential are all greater than the second preset bond length, the second candidate coordinates are determined as the desired coordination coordinates; If the distance between the second candidate coordinate and any one of the other atoms is less than or equal to the second preset bond length, return to the step of randomly generating the second candidate coordinates until the distance between the second candidate coordinate and the other atoms is greater than the second preset bond length, or the number of times the step of randomly generating the second candidate coordinates is executed exceeds the preset number, the loop ends.

4. The method according to claim 3, characterized in that The first preset bond length and the second preset bond length are both between 1.3Å and 1.8Å.

5. The method according to any one of claims 1 to 4, characterized in that The method further comprises: if there are multiple atoms with the smallest electrostatic potential in the to-be-coordinated molecule, determining the expected coordination coordinates for each atom with the smallest electrostatic potential, respectively, to obtain multiple expected coordination coordinates; The step of obtaining the expected molecular coordination structure information of the molecule to be coordinated according to the expected coordination coordinates and the molecular structure information includes: According to the plurality of the expected coordination coordinates and the molecular structure information, respectively determine the candidate molecular coordination structure information corresponding to each of the expected coordination coordinates to obtain a plurality of the candidate molecular coordination structure information; The candidate molecular coordination structure information with the lowest molecular structure energy among the plurality of candidate molecular coordination structure information is determined as the desired molecular coordination structure information of the molecule to be coordinated.

6. The method according to any one of claims 1 to 4, characterized in that The step of obtaining the expected molecular coordination structure information of the molecule to be coordinated according to the expected coordination coordinates and the molecular structure information includes: Adding the expected coordination coordinates to the molecular structure information to obtain initial coordination structure information; The Gaussian quantum chemical calculation software is used to optimize the molecular structure of the initial Li coordination structure information to obtain the desired molecular Li coordination structure information. The Gaussian quantum chemical calculation software is used to optimize the atomic positions in the initial Li coordination structure information so that the optimized molecular structure energy converges.

7. The method according to any one of claims 1 to 4, characterized in that The step of determining the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be coordinated with Li according to the molecular structure information includes: Inputting the molecular structure information into the molecular surface electrostatic potential analysis software to obtain the electrostatic potential of each atom in the Li molecule to be coordinated; Determine the atom with the smallest electrostatic potential and the corresponding atomic coordinates.

8. The method according to any one of claims 1 to 4, characterized in that The step of obtaining the molecular structure information of the molecule to be coordinated, wherein the molecular structure information includes atoms and atomic coordinates in the molecule to be coordinated, includes: Acquiring initial molecular structure information of the molecule to be coordinated, wherein the initial molecular structure information includes atoms and initial atomic coordinates in the molecule to be coordinated; Gaussian quantum chemical calculation software is used to optimize the molecular structure corresponding to the initial molecular structure information to obtain the molecular structure information of the molecule to be coordinated with Li.

9. The method according to claim 8, characterized in that The method of optimizing the molecular structure corresponding to the initial molecular structure information by using Gaussian quantum chemical calculation software to obtain the molecular structure information of the molecule to be coordinated with Li comprises: Generate an input file according to the initial molecular structure information and a preset input script; The input file is input into the Gaussian quantum chemical calculation software to obtain the molecular structure information of the molecule to be coordinated with Li. The Gaussian quantum chemical calculation software is used to optimize the atomic position of the molecule to be coordinated with Li so that the energy of the optimized molecular structure converges.

10. A molecular coordination structure generating device, characterized in that: The device comprises: An acquisition module, used to acquire molecular structure information of the molecule to be coordinated, wherein the molecular structure information includes atoms and atomic coordinates in the molecule to be coordinated; An analysis module, used to determine the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be coordinated according to the molecular structure information; A Li matching module, for determining expected Li matching coordinates on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the sphere center and a preset bond length as the radius, wherein the distance between the expected Li matching coordinates and other atoms except the atom with the smallest electrostatic potential is greater than the preset bond length; A generating module is used to obtain the expected molecular coordination structure information of the molecule to be coordinated according to the expected coordination coordinates and the molecular structure information.

11. A molecular coordination structure generating device, characterized in that: The device comprises: a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the computer program is configured to implement the steps of the molecular coordination structure generation method according to any one of claims 1 to 9.

12. A storage medium, characterized in that: The storage medium is a computer-readable storage medium, and a computer program is stored on the storage medium. When the computer program is executed by a processor, the steps of the molecular coordination structure generation method according to any one of claims 1 to 9 are implemented.

13. A computer program product, characterized in that The computer program product comprises a computer program, and when the computer program is executed by a processor, the steps of the molecular coordination structure generation method according to any one of claims 1 to 9 are implemented.

Images