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

Abstract

The invention discloses a molecular matching Li structure generation method, device, equipment, medium and product, and relates to the technical field of lithium battery materials, after molecular structure information of to-be-matched Li molecules is input, expected molecular matching Li structure information after molecular matching Li can be automatically generated, and the method and the device can be applied to the field of lithium battery materials. Compared with a method of manually adding the position information of the Li atoms in the molecular structure file of the Li molecules to be prepared, the method has the advantage that the effectiveness and the efficiency of generating the molecular Li structure information are improved.

Description

Technical Field

[0001] The present application relates to the technical field of lithium battery materials, and in particular to methods, devices, equipment, media and products for generating molecular coordination Li structures. Background Art

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

[0003] The usual method of Li matching is for engineers to 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 matched, which is inefficient and less effective. Summary of the invention The main purpose of this application is to provide a method, device, equipment, medium and product for generating molecular coordination structure, aiming to propose a method for automatically generating molecular coordination structure information after molecular coordination, so as to improve the effectiveness and efficiency of generating molecular coordination structure information.

[0004] To achieve the above-mentioned purpose, the present application proposes a method for generating a molecular coordination structure, the method comprising: obtaining molecular structure information of a molecule to be coordinated, the molecular structure information comprising atoms and atomic coordinates in the molecule to be coordinated; determining the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be coordinated according to the molecular structure information; determining 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 a preset bond length as the radius, the distance between the expected coordination coordinates and other atoms except the atom with the smallest electrostatic potential being greater than the preset bond length; obtaining the expected molecular coordination structure information of the molecule to be coordinated according to the expected coordination coordinates and the molecular structure information.

[0005] In this embodiment, the molecular structure information of the molecule to be matched with Li is input, and then the molecular structure of the molecule to be matched with Li is analyzed to determine the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be matched with Li; since the atom with the lowest electrostatic potential means that the 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 atoms with lower electrostatic potential, thereby forming a stable combination. Therefore, on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the center of the sphere and the preset bond length as the radius, the expected coordination coordinates are determined so that the molecule to be matched with Li can be stably combined with Li. After that, the expected molecular coordination Li structure information of the molecule to be matched with Li is obtained according to the expected coordination coordinates and the molecular structure information. In this embodiment, after the molecular structure information of the molecule to be matched with Li is input, the expected molecular coordination Li structure information after the molecular coordination can be automatically generated, which improves the effectiveness and efficiency of generating molecular coordination Li structure information compared to manually adding the position information of Li atoms in the molecular structure file of the molecule to be matched with Li.

[0006] In one embodiment, the obtaining of molecular structure information of the molecule to be coordinated with Li, wherein the molecular structure information includes atoms and atomic coordinates in the molecule to be coordinated with Li, comprises: obtaining initial molecular structure information of the molecule to be coordinated with Li, wherein the initial molecular structure information includes atoms and initial atomic coordinates in the molecule to be coordinated with Li; and optimizing the molecular structure corresponding to the initial molecular structure information using Gaussian quantum chemical calculation software to obtain the molecular structure information of the molecule to be coordinated with Li.

[0007] In this embodiment, 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 molecules to be matched with Li are adjusted and optimized using Gaussian quantum chemical calculation software, so that the energy of the optimized molecular structure converges, and the atomic coordinates of the molecules to be matched with Li with converged energy are more accurate, thereby providing accurate atomic coordinate data for subsequent calculations.

[0008] In one embodiment, the use of Gaussian quantum chemical calculation software 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 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 chemical calculation software to obtain the molecular structure information of the molecule to be coordinated with Li, and the Gaussian quantum chemical calculation software is used to optimize the atomic position of the molecule to be coordinated with Li so that the optimized molecular structure energy converges.

[0009] In this embodiment, the preset input script combines the initial molecular structure information of different molecules to be matched, and can automatically generate Gaussian readable input files in batches, thereby improving the calculation efficiency.

[0010] In one embodiment, the determination of 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 generating the 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 distance between the first candidate coordinates and the atoms other than the atom with the smallest electrostatic potential in the molecule to be coordinated is greater than the first preset bond length, the first candidate coordinates are determined as the desired coordination coordinates; if the distance between the first candidate coordinates and any of the other atoms is less than or equal to the first preset bond length, the step of randomly generating the first candidate coordinates is returned to execute until the distance between the first candidate coordinates and the other atoms is greater than the first preset bond length, or the step of randomly generating the candidate coordinates exceeds the preset number of times. This embodiment provides a specific implementation method for determining the desired coordination coordinates.

[0011] In one embodiment, the method also includes: if there are multiple atoms with the smallest electrostatic potential in the molecule to be coordinated, then the expected coordination coordinates are determined for each atom with the smallest electrostatic potential to obtain multiple expected coordination coordinates; obtaining the expected molecular coordination structure information of the molecule to be coordinated based on the expected coordination coordinates and the molecular structure information, including: determining the candidate molecular coordination structure information corresponding to each expected coordination coordinate based on the multiple expected coordination coordinates and the molecular structure information to obtain multiple candidate molecular coordination structure information; determining the candidate molecular coordination structure information with the lowest molecular structure energy among the multiple candidate molecular coordination structure information as the expected molecular coordination structure information of the molecule to be coordinated.

[0012] 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, in view of the fact that there are multiple atoms with the smallest electrostatic potential in the molecule to be coordinated, the expected coordination coordinates are determined according to each atom with the smallest electrostatic potential, thereby obtaining multiple expected coordination coordinates, and then the candidate molecular coordination structure information corresponding to each expected coordination coordinate is determined respectively. Among the multiple candidate molecular coordination structure information, the candidate molecular coordination structure information with the lowest molecular structure energy is selected as the expected molecular coordination structure information of the molecule to be coordinated. In one embodiment, 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; optimizing the coordination molecular structure of the initial coordination structure information using Gaussian quantum chemical calculation software to obtain the expected molecular coordination structure information, wherein the Gaussian quantum chemical calculation software is used to optimize the atomic positions in the initial coordination structure information so that the optimized molecular structure energy converges.

[0013] In this embodiment, since the expected Li 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 chemical calculation software is used to adjust and optimize the atomic positions in the molecules after Li coordination, so that the energy of the optimized molecular structure converges. The atomic coordinates in the molecules after Li coordination with converged energy are more accurate and can be used as the basis for subsequent experimental tests.

[0014] In addition, to achieve the above-mentioned purpose, the present application also proposes a molecular coordination structure generation device, which includes: an acquisition module, used to obtain molecular structure information of the molecule to be coordinated, and 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 coordination module, used to determine the expected coordination coordinates on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the center and a preset bond length as the radius, and 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; a generation module, 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.

[0015] In addition, to achieve the above objectives, the present application also proposes a molecular coordination structure generation device, which includes: 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 as described above.

[0016] In addition, to achieve the above objectives, the present application also proposes a storage medium, which is a computer-readable storage medium, on which a computer program is stored, and when the computer program is executed by a processor, the steps of the molecular coordination structure generation method described above are implemented.

[0017] In addition, to achieve the above-mentioned purpose, the present application also provides a computer program product, which includes a computer program, and when the computer program is executed by a processor, the steps of the molecular coordination structure generation method as described above are implemented. BRIEF DESCRIPTION OF THE DRAWINGS

[0018] The accompanying drawings, which are incorporated in and constitute a part of this specification, illustrate embodiments consistent with the present application and, together with the description, serve to explain the principles of the present application.

[0019] In order to more clearly illustrate the embodiments of the present application or the technical solutions in the prior art, the drawings required for use in the embodiments or the description of the prior art will be briefly introduced below. Obviously, for ordinary technicians in this field, other drawings can be obtained based on these drawings without paying any creative labor.

[0020] Figure 1 A schematic diagram of a process flow diagram provided for Example 1 of the method for generating a molecular coordination structure of the present application; Figure 2 The schematic diagram of the process provided in Example 2 of the molecular coordination structure generation method of the present application; Figure 3 Schematic diagram of the process provided in Example 3 of the method for generating a molecular coordination structure of the present application; Figure 4 Schematic diagram of the process provided in Example 4 of the method for generating a molecular coordination structure of the present application; Figure 5 Schematic diagram of the process provided in Example 5 of the molecular coordination structure generation method of the present application; Figure 6 A schematic diagram of determining the desired coordination coordinates in the Li molecule to be coordinated in this application; Figure 7 Schematic diagram of the process provided in Example 6 of the method for generating a molecular coordination structure of the present application; Figure 8 Schematic diagram of the process provided in Example 7 of the method for generating a molecular coordination structure of the present application; Fig. 9 This is a schematic diagram of the module structure of the molecular coordination structure generation device of the embodiment of the present application; Fig.10 Schematic diagram of the device structure of the hardware operating environment involved in the molecular coordination structure generation method in the embodiment of the present application.

[0021] The purpose, features and advantages of this application will be further described in conjunction with the embodiments and with reference to the accompanying drawings. DETAILED DESCRIPTION

[0022] The following embodiments of the technical solution of the present application are described in detail in conjunction with the accompanying drawings. The following embodiments are only used to more clearly illustrate the technical solution of the present application, and are therefore only used as examples, and cannot be used to limit the scope of protection of the present application.

[0023] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by technicians 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" in the specification and claims of this application and the above-mentioned figure descriptions and any variations thereof are intended to cover non-exclusive inclusions.

[0024] In the description of the embodiments of the present application, the technical terms "first", "second", etc. are only used to distinguish different objects, and cannot be understood as indicating or implying relative importance or implicitly indicating the number, specific order or primary and secondary relationship of the indicated technical features. In the description of the embodiments of the present application, the meaning of "multiple" is more than two, unless otherwise clearly and specifically defined.

[0025] Reference to "embodiments" herein means that a particular feature, structure, or characteristic described in conjunction with the embodiments may be included in at least one embodiment of the present application. The appearance of the phrase in various locations in the specification does not necessarily refer to the same embodiment, nor is it an independent or alternative embodiment that is mutually exclusive with other embodiments. It is explicitly and implicitly understood by those skilled in the art that the embodiments described herein may be combined with other embodiments.

[0026] Currently, when doing computational analysis of lithium-ion battery-related materials, it often involves a large number of molecular structures combined with Li atoms for various types of computational analysis, in order to develop anode materials with better Li binding performance, or develop lithium salts with stable performance.

[0027] The usual method of Li matching is for engineers to 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 matched, which is inefficient and less effective.

[0028] In view of this, a method for generating a molecular coordination structure is proposed in an embodiment of the present application, the method comprising: obtaining molecular structure information of a molecule to be coordinated, the molecular structure information comprising atoms and atomic coordinates in the molecule to be coordinated; determining the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be coordinated according to the molecular structure information; determining expected coordination coordinates on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the center and a preset bond length as the radius, the distance between the expected coordination coordinates and other atoms except the atom with the smallest electrostatic potential being greater than the preset bond length; obtaining the expected molecular coordination structure information of the molecule to be coordinated according to the expected coordination coordinates and the molecular structure information.

[0029] In this embodiment, the molecular structure information of the molecule to be matched with Li is input, and then the molecular structure of the molecule to be matched with Li is analyzed to determine the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be matched with Li; since the atom with the lowest electrostatic potential means that the 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 atoms with lower electrostatic potential, thereby forming a stable combination. Therefore, on a spherical surface with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the center of the sphere and the preset bond length as the radius, the expected coordination coordinates are determined so that the molecule to be matched with Li can be stably combined with Li. After that, the expected molecular coordination Li structure information of the molecule to be matched with Li is obtained according to the expected coordination coordinates and the molecular structure information. In this embodiment, after the molecular structure information of the molecule to be matched with Li is input, the expected molecular coordination Li structure information after the molecular coordination can be automatically generated, which improves the effectiveness and efficiency of generating molecular coordination Li structure information compared to manually adding the position information of Li atoms in the molecular structure file of the molecule to be matched with Li.

[0030] It should be noted that the execution subject of this embodiment may 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 realizing the above functions, etc. The following takes an electronic device as an example to illustrate this embodiment and the following embodiments.

[0031] Based on the above content, the present application embodiment provides a method for generating a molecular coordination structure, referring to Figure 1 , Figure 1 Schematic diagram of the process of the first embodiment of the method for generating a molecular coordination structure of the present application.

[0032] In this embodiment, the molecular coordination structure generation method includes steps S10 to S40: It should be noted that the molecular Li-coordinated structure generation method in the embodiment of the present application can find the reasonable site for binding with Li+ in the molecule to be coordinated with Li, ensuring good chemical stability after the combination. Afterwards, a series of experimental tests can be carried out on the molecules after Li coordination 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 is helpful to quickly develop suitable anode materials and lithium salts.

[0033] Step S10, obtaining the molecular structure information of the molecule to be coordinated with Li, wherein the molecular structure information includes the atoms and atomic coordinates in the molecule to be coordinated with Li.

[0034] The molecules to be coordinated with Li in the embodiments of the present application may be organic molecules or inorganic molecules. The molecular structure information of the molecules to be coordinated with Li includes at least: the type of each atom in the molecules to be coordinated with Li and the three-dimensional coordinates of each atom.

[0035] Molecular structure information can be stored in the simplified molecular input line entry specification (SMILES) expression or in file types such as sdf, xyz, mol, etc. that can express molecular structure.

[0036] Among them, SMILES is a specification that uses ASCII strings to clearly describe molecular structures. SMILES uses a series of characters to represent the structure of a molecule, including the atoms of the molecule, the type of bonds (single bonds, double bonds, triple bonds, etc.), ring structures, branch structures, and optical isomers. SMILES uses short text strings to represent molecular structures, which is easy to store and transmit, and is suitable for database queries and input to machine learning models.

[0037] ‌SDF file (Structure Data File) is a common format for storing chemical structure information. It contains the structural data of multiple compounds and can record the connection mode of molecules, the spatial position of atoms, the type of bonds, and other molecular properties. ‌ Each molecular structure in the SDF file is stored in the form of a block, which supports the storage and exchange of batch molecular data and is suitable for processing by chemical informatics software.

[0038] XYZ files are a simple text format used to represent the three-dimensional structure of a molecule. XYZ files only contain the atomic type and coordinate information of the molecule, but not the bond connection information. The format is simple and easy to parse, making them suitable for molecular dynamics simulations and quantum chemistry calculations.

[0039] Mol files are a text file format that contains molecular structure information and are usually generated by chemical drawing software. Mol files contain the atomic coordinates, bond connection information, and molecular properties of the molecule, and support two-dimensional (2D) and three-dimensional (3D) molecular representations, so they are suitable for use in chemical drawing software and chemical informatics software.

[0040] In practical applications, the molecular structure information of the molecules to be coordinated can be stored in a SMILES string or in a file type such as sdf, xyz, or mol, which is not limited in this embodiment.

[0041] Step S20, determining the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be matched with Li according to the molecular structure information.

[0042] Electrostatic Potential (ESP) is a physical quantity that describes the ability of each point in the space around a molecule to attract or repel positive charges. It is defined as the work done when a unit positive charge is moved from infinity to a point around the molecule. Positive values ​​indicate repulsion, and negative values ​​indicate attraction. Electrostatic potential is an extremely important real-space function in quantum chemistry. It 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 based on electrostatic potential to predict system condensed phase properties.

[0043] The lowest ESP point corresponds to the area with higher electron density in the molecule, which has a strong attraction to positive charges. Li+, as a positively charged cation, will spontaneously migrate to the area with the lowest ESP (i.e., the strongest negative potential). Therefore, the atom with the lowest ESP point is the atom in the Li molecule to be coordinated that is most likely to bind to Li+.

[0044] In this embodiment, the surface electrostatic potential of the to-be-coordinated Li molecule is analyzed according to the molecular structure information of the to-be-coordinated Li molecule to find the atom with the lowest electrostatic potential in the to-be-coordinated Li molecule. The atom with the lowest electrostatic potential is the atom in the to-be-coordinated Li molecule that is most likely to bind to Li+.

[0045] Step S30, 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.

[0046] After determining the atom in the Li molecule that is most likely to bind to Li+, that is, the atom with the smallest electrostatic potential, it is necessary to determine the atomic coordinates of the Li atom in the molecule, that is, the expected coordination Li coordinates. The distance between the expected coordination Li coordinates and other atoms except the atom with the smallest electrostatic potential is greater than the preset bond length.

[0047] First, it is expected that the distance between the Li coordinate and the atom with the smallest electrostatic potential should be kept moderate, that is, the bond length between the Li atom and the atom with the smallest electrostatic potential should be kept moderate. If the bond length is too short, it will cause kinetic hysteresis and side reactions; if the bond length is too long, it will weaken the binding stability.

[0048] Secondly, the distance between the desired Li coordinates and other atoms (other atoms in the Li molecule to be coordinated except the atom with the smallest electrostatic potential) needs to be greater than the distance between the desired Li coordinates and the atom with the smallest electrostatic potential, that is, the bond length between other atoms in the Li molecule to be coordinated and the Li atom needs to be greater than the bond length between the atom with the smallest electrostatic potential and the Li atom.

[0049] This is because if the distance between the Li atom and other atoms in the Li molecule to be coordinated is less than or equal to the bond length between the atom with the smallest electrostatic potential and the Li atom, it may cause the molecular structure to be distorted, or side reactions may occur, causing changes in the chemical properties of the molecule, and the chemical stability of the molecule to be poor. In addition, the atom with the smallest electrostatic potential has the strongest electrostatic attraction to Li+, which prompts Li+ to preferentially approach the atom with the smallest electrostatic potential and form a shorter bond length. Although other atoms in the Li molecule to be coordinated also have electrostatic attraction to Li+, the electrostatic attraction of other molecules is weaker, so the bond length between Li+ and other atoms is naturally longer.

[0050] The bond length between the Li atom and the atom with the smallest electrostatic potential in this embodiment is a preset bond length, which can be taken from 1.3Å to 1.8Å, which 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 smallest electrostatic potential is moderately between 1.3Å and 1.8Å. Among them, angstrom (Å) is a unit of length, commonly used to indicate the size of atoms, molecules or crystals, and 1 angstrom is equal to 10 -10 meter (i.e. 0.1 nanometer).

[0051] The preset bond length can be 1.5Å, which can be realized by experiments. It is verified that 1.5Å 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 preset bond length can also be 1.4Å, 1.6Å, etc., which can be selected according to the actual situation, as long as the preset bond length is between 1.3Å and 1.8Å, which is not limited in this embodiment.

[0052] After determining the value of the preset bond length, the expected coordination coordinates are determined 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.

[0053] Step S40, obtaining the expected molecular coordination structure information of the molecule to be coordinated according to the expected coordination coordinates and the molecular structure information.

[0054] After obtaining the expected Li coordinates, the expected Li coordinates are added to the molecular structure information of the molecule to be Li-coordinated, and the expected molecular Li structural information of the molecule to be Li-coordinated can be obtained. In this way, the tester can perform a series of experimental tests based on the molecular structure after Li coordination corresponding to the expected molecular Li structural 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 is helpful for the rapid development of suitable anode materials and lithium salts.

[0055] In the embodiment of the present application, after inputting the molecular structure information of the molecule to be matched, the expected molecular matching structure information after the molecular matching can be automatically generated, which improves the effectiveness and efficiency of generating the molecular matching structure information compared to manually adding the position information of the Li atom in the molecular structure file of the molecule to be matched.

[0056] In one possible implementation, refer to Figure 2 , the above step S10 includes the following steps S101 and S102: Step S101, obtaining initial molecular structure information of the molecule to be coordinated with Li, wherein the initial molecular structure information includes atoms in the molecule to be coordinated with Li and initial atomic coordinates.

[0057] The initial molecular structure information of the molecule to be coordinated with Li can be obtained from an online database, or the initial molecular structure information of the molecule to be coordinated with Li can be generated by using chemical modeling software, and the initial molecular structure information includes atoms in the molecule to be coordinated with Li and initial atomic coordinates.

[0058] In this embodiment, a simplified molecular input line entry specification (SMILES) expression may be used to store the initial molecular structure information, or a file type such as sdf, xyz, mol, etc. that can express a molecular structure may be used to store the initial molecular structure information.

[0059] Step S102, using Gaussian quantum chemical calculation software 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.

[0060] Since the initial atomic coordinates in the initial molecular structure information may not be accurate, in order to provide accurate atomic coordinate data, the Gaussian quantum chemical calculation software is used to adjust and optimize the atomic positions of the molecules to be coordinated with Li, so that the energy of the optimized molecular structure converges. The atomic coordinates of the molecules to be coordinated with Li with converged energy are more accurate, thereby providing accurate atomic coordinate data for subsequent calculations.

[0061] The calculation keywords of Gaussian quantum chemical calculation software are: # freq opt b3lyp / 6-311++g(d,p) pop=reg, where B3LYP is a functional, indicating that the calculation uses the B3LYP functional in density functional theory, which is suitable for the calculation of the electronic structure of lithium system; 6-311G(d,p) is a basis set, including polarization function and diffusion function, which can accurately describe the valence electron behavior of Li; opt keyword starts geometry optimization and automatically adjusts the atomic coordinates to the energy minimum point. Gaussian quantum chemical 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.

[0062] Gaussian quantum chemistry calculation software optimizes the molecular structure corresponding to the initial molecular structure information, and finds the lowest energy stable structure after the self-consistent field iterative calculation converges. The calculation functional and basis set selection are: b3lyp / 6-311++g(d,p), and the molecular structure information after structural optimization is obtained, which is recorded as R-xyz file. The atomic coordinates in the molecular structure information after structural optimization are relatively accurate.

[0063] In one possible implementation, refer to Figure 3 , the above step S102 includes the following steps S1021 and S1022.

[0064] Step S1021, generating an input file according to the initial molecular structure information and a preset input script.

[0065] Since the input file required by Gaussian quantum chemical calculation software needs to contain calculation keywords and atoms and atomic coordinate information of the calculated molecules. Therefore, in this embodiment, the input files readable by Gaussian quantum chemical calculation software are automatically generated in batches according to the initial molecular structure information and the preset input script. Among them, the preset input script includes the calculation keywords: # freq opt b3lyp / 6-311++g(d,p) pop=reg. If different molecules to be coordinated need to be calculated, it is only necessary to replace the initial molecular structure information in the input file.

[0066] In this embodiment, the preset input script combines the initial molecular structure information of different molecules to be matched, and can automatically generate Gaussian readable input files in batches, thereby improving the calculation efficiency.

[0067] Step S1022, input the input file into Gaussian quantum chemical calculation software to obtain the molecular structure information of the Li molecule to be matched.

[0068] After using the preset input script to automatically batch generate Gaussian-readable input files for all molecules to be matched with Li, the input files are input into Gaussian quantum chemical calculation software to obtain the molecular structure information of the molecules to be matched with Li after molecular structure optimization.

[0069] In one possible implementation, refer to Figure 4 , the above step S20 includes the following steps S201 and S202: Step S201, input the molecular structure information into the molecular surface electrostatic potential analysis software to obtain the electrostatic potential of each atom in the molecule to be matched with Li.

[0070] In this embodiment, the molecular structure information of the to-be-coordinated Li molecule obtained in step S10 is input into a molecular surface electrostatic potential analysis software for molecular surface analysis to obtain the molecular electrostatic potential (ESP) distribution, thereby obtaining the electrostatic potential value of each atom.

[0071] Optionally, the molecular surface electrostatic potential analysis software may include Gaussian quantum chemical calculation software, molecular dynamics simulation and visualization software (Visual Molecular Dynamics, VMD), quantum chemical wave function analysis software (Multiwfn), and the like.

[0072] It is worth noting that since the Multiwfn analysis software also needs to use the wave function information of atoms, if the quantum chemistry wave function analysis software (Multiwfn) is used to analyze the electrostatic potential of each atom in the molecule to be coordinated with Li, the input molecular structure information must also include the wave function information of each atom in the molecule to be coordinated with Li.

[0073] Specifically, the molecular structure information (including the atoms, atomic coordinates, and atomic wave function information of the molecule to be coordinated with Li) is input into the Multiwfn analysis software. The Multiwfn analysis software outputs a log file. By searching the "Total ESP without contribution" keyword 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. The ESP value, the atom corresponding to the ESP value, and the atomic coordinates are stored in an array, and the electrostatic potential of each atom in the molecule to be coordinated with Li is obtained.

[0074] Step S202, determining the atom with the smallest electrostatic potential and the corresponding atomic coordinates.

[0075] After determining the electrostatic potential of each atom in the Li molecule to be coordinated, the atom and atomic coordinates corresponding to the smallest ESP value are found through a sorting algorithm.

[0076] In one possible implementation, refer to Figure 5 , the above step S30 includes the following steps S301 and S305.

[0077] It should be noted that this embodiment is a specific implementation of step S30, and its purpose is to 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. The expected coordination coordinates must meet condition 1: the distance between the expected coordination coordinates and the atom with the smallest electrostatic potential must be kept moderate; condition 2: the distance between the expected coordination coordinates and other atoms (other atoms in the molecule to be coordinated except the atom with the smallest electrostatic potential) must be greater than the distance between the expected coordination coordinates and the atom with the smallest electrostatic potential.

[0078] Combine the following Figure 5 The process of determining the desired configuration coordinates in this embodiment is described in detail.

[0079] Step S301 , randomly generating 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.

[0080] In this embodiment, the bond length between the Li atom and the atom with the smallest electrostatic potential is the first preset bond length, which can be selected from 1.3Å to 1.8Å, which 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 smallest electrostatic potential is moderately between 1.3Å and 1.8Å.

[0081] The first preset bond length can be 1.5Å, which can be verified by experiments to balance the reasonable distance of the coordination bond and avoid excessive repulsion between atoms, thereby ensuring the chemical stability of the generated site. Of course, the first preset bond length can also be 1.4Å, 1.6Å, etc., which can be selected according to actual conditions, as long as the first preset bond length is between 1.3Å and 1.8Å, which is not limited in this embodiment.

[0082] Since the atom in the Li molecule to be coordinated that is most likely to bind to Li+ is the atom with the smallest electrostatic potential, it can be determined that the Li atom must be located 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. Therefore, the first candidate coordinates can be randomly generated on this spherical surface (the first candidate coordinates satisfy the above condition 1), and then whether this candidate coordinate satisfies the above condition 2 is verified to determine whether the first candidate coordinate can be used as the expected Li coordination coordinate.

[0083] Step S302, record the number of times the first candidate coordinates are randomly generated, and determine whether the number exceeds a preset number. If it exceeds the preset number, the process ends; if it does not exceed the preset number, execute step S303.

[0084] In order to avoid the process entering an infinite loop due to the failure of the first candidate coordinates randomly generated for multiple times to meet condition 2, the number of times the first candidate coordinates are randomly generated is recorded, and it is determined whether the number of times the first candidate coordinates are randomly generated exceeds the preset number. If it exceeds the preset number, it indicates that the first candidate coordinates randomly generated for multiple times cannot meet condition 2. At this time, the probability of finding coordinates that meet condition 2 on this spherical surface is small, and the process can be terminated directly, and the user is prompted that the expected coordinates are not found. If it does not exceed the preset number, step S303 is executed.

[0085] It is feasible that the preset number of times should not be too small, as a too small preset number of times may result in failure to find the desired coordinates. It is feasible that the preset number of times can be 100 times or 500 times, which can be selected according to actual needs and is not limited in this embodiment.

[0086] Step S303, determining whether the distances between the first candidate coordinate and the atoms in the to-be-matched Li molecule except the atom with the smallest electrostatic potential are all greater than the first preset bond length, if so, executing step S304; if not, returning to step S301.

[0087] In this embodiment, the distance between the randomly generated first candidate coordinate and other atoms in the to-be-matched Li molecule except the atom with the smallest electrostatic potential is calculated. If the distance between any of the other atoms and the first candidate coordinate is less than or equal to the first preset bond length, the calculation is stopped, and it is determined that the first candidate coordinate does not meet condition 2. At this time, the process returns to step S301 and the first candidate coordinate is regenerated for calculation. If the distance between other atoms and the first candidate coordinate is greater than the first preset bond length, the first candidate coordinate is determined to meet condition 2. At this time, step S304 is executed to determine the first candidate coordinate that meets condition 2 as the desired coordination Li coordinate.

[0088] Step S304: determine the first candidate coordinates as the desired matching coordinates.

[0089] See also Figure 6 , the present embodiment is described below by taking the atom with the smallest electrostatic potential as atom P, the coordinates of atom P as (x0, y0, z0), and the first preset bond length as 1.5 Å: A spherical surface is formed with the coordinates of atom P (x0, y0, z0) as the center and a radius R of 1.5Å. The distance between any point on the spherical surface and atom P is 1.5Å.

[0090] A set of three-dimensional coordinates is randomly generated on the sphere, denoted as point X1 (x11 ,y 11 , z 11 ), with point X1 as the center, calculate the distance between point X1 and other atoms in the Li molecule to be coordinated except atom P, assuming that the coordinates of other atoms are expressed as (x n ,y n , z n ), then the distance D between point X1 and other atoms can be calculated by the following formula (1):

[0091] The above formula (1) is used to determine whether the distance D between point X1 and other atoms is greater than 1.5Å. If the distance between any other atom and point X1 is less than or equal to 1.5Å, the process returns to the step of randomly generating a set of three-dimensional coordinates and randomly generates the coordinates of point X2 (x 12 ,y 12 , z 12 ).

[0092] Calculate the distance between point X2 and other atoms in the molecule to be coordinated with Li except atom P. If the distance between any other atom and point X2 is less than or equal to 1.5Å, return and execute the step of randomly generating a set of three-dimensional coordinates to randomly generate the coordinates of point X3 (x 13 ,y 13 , z 13 ). If the number of times the coordinates are randomly generated exceeds the preset number (such as 500 times), the process ends and the user is prompted that the expected coordinates are not found.

[0093] If only the distance between atom P and point X3 is equal to 1.5Å, and the distance between other atoms and point X3 is greater than 1.5Å, then the generated coordinates of point X3 are the expected coordinates. At this time, the whole process ends and the coordinates of point X3 (x 13 ,y 13 , z 13 ), and write the expected coordination coordinates (x 13 ,y 13 , z 13 ).

[0094] In one possible implementation, refer to Figure 7 ,and Figure 5 Compared with the flowchart shown in FIG. 1 , in this embodiment, if it is determined in step S302 that the number of times of randomly generating the first candidate coordinates exceeds the preset number, steps S305 to S309 are executed.

[0095] It should be noted that Figure 5In the illustrated embodiment, if the number of times the first candidate coordinates are randomly generated exceeds the preset number, the process is directly terminated, resulting in the inability to determine the desired matching coordinates. In this embodiment, an implementation method is proposed. Even if the number of times the first candidate coordinates are randomly generated exceeds the preset number, it is still possible to find the desired matching coordinates through the implementation method of this embodiment.

[0096] Combine the following Figure 7 The process of determining the expected configuration coordinates when the number of times the first candidate coordinates are randomly generated exceeds the preset number in this embodiment is described in detail.

[0097] Step S305: determining a second preset bond length, where the second preset bond length is smaller than the first preset bond length.

[0098] Since the atomic coordinates corresponding to the atom with the smallest electrostatic potential are the center of the sphere and the first preset bond length is the radius, the first candidate coordinates randomly generated multiple times cannot be used as the expected coordination coordinates. This situation may be due to the fact that the first preset bond length is set too large, resulting in the first candidate coordinates generated on this sphere not meeting condition 2. Therefore, the second preset bond length is determined, and the second preset bond length is smaller than the first preset bond length.

[0099] It should be noted that the second preset bond length is still in the range of 1.3Å~1.8Å, and the second preset bond length and the first preset bond length are both taken from this range. For example, if the first preset bond length is 1.5Å, then the second preset bond length can be 1.4Å.

[0100] Step S306: 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.

[0101] After the first preset bond length is adjusted to the second preset bond length, a spherical surface is formed with the atomic coordinates corresponding to the atom with the smallest electrostatic potential as the center of the sphere and the second preset bond length as the radius. The distance between any point on the spherical surface and the center of the sphere is the second preset bond length.

[0102] A second candidate coordinate is generated on this spherical surface (the second candidate coordinate satisfies the above condition 1), and then whether the second candidate coordinate satisfies the above condition 2 is verified to determine whether the second candidate coordinate can be used as the desired matching coordinate.

[0103] Step S307: Record the number of times the second candidate coordinates are randomly generated, and determine whether the number exceeds a preset number. If it exceeds the preset number, the process ends; if it does not exceed the preset number, execute step S308.

[0104] In order to avoid the process entering an infinite loop due to the multiple randomly generated second candidate coordinates failing to meet condition 2, the number of times the second candidate coordinates are randomly generated is recorded, and it is determined whether the number of times the second candidate coordinates are randomly generated exceeds the preset number. If it exceeds the preset number, it indicates that the multiple randomly generated second candidate coordinates fail to meet condition 2. At this time, the probability of finding coordinates that meet condition 2 on this spherical surface is small, and the process can be terminated directly, and the user is prompted that the expected coordinates are not found. If it does not exceed the preset number, step S308 is executed.

[0105] Step S308, determining whether the distances between the second candidate coordinate and the atoms in the to-be-matched Li molecule except the atom with the smallest electrostatic potential are all greater than the second preset bond length, if so, executing step S309; ​​if not, returning to step S306.

[0106] In this embodiment, the distance between the randomly generated second candidate coordinates and the atoms in the to-be-matched Li molecule other than the atom with the smallest electrostatic potential is calculated. If the distance between any 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, the process returns to step S306 and the second candidate coordinates are regenerated for calculation. If the distances between the other atoms and the second candidate coordinates are all greater than the second preset bond length, the second candidate coordinates are determined to meet condition 2. At this time, step S309 is executed to determine the second candidate coordinates that meet condition 2 as the desired coordination coordinates.

[0107] Step S309: determine the second candidate coordinates as the desired matching coordinates.

[0108] The present embodiment is described below by taking the atom with the smallest electrostatic potential as atom P, the coordinates of atom P as (x0, y0, z0), and the second preset bond length as 1.4 Å: A spherical surface is formed with the coordinates (x0, y0, z0) of atom P as the center and a radius R of 1.4Å. The distance between any point on the spherical surface and atom P is 1.4Å.

[0109] A set of three-dimensional coordinates is randomly generated on the sphere, denoted as point Y (x 21 ,y 21 , z 21 ), with point Y as the center, calculate the distance between point Y and other atoms in the Li molecule to be coordinated except atom P, assuming that the coordinates of other atoms are expressed as (x n ,y n , z n ), then the distance D between point Y and other atoms can be calculated by the following formula (2):

[0110] The above formula (2) is used to determine whether the distance D between point Y and other atoms is greater than 1.4Å. If the distance between any other atom and point Y is less than or equal to 1.4Å, the process returns to the step of randomly generating a set of three-dimensional coordinates and randomly generates the coordinates of point Y (x 22 ,y 22 , z 22 ), and recalculate the distance between point Y and the atoms in the molecule to be matched except atom P. If the number of randomly generated coordinates exceeds the preset number (such as 500 times), the process ends and the user is prompted that the expected matching coordinates have not been found.

[0111] If only atom P is at a distance of 1.4Å from point Y, and the distances of other atoms from point Y are greater than 1.4Å, then the generated coordinates of point Y are the expected coordinates. At this point, the entire process ends and the coordinates of point Y (x 21 ,y 21 , z 21 ), and write the expected coordination coordinates (x 21 ,y 21 , z 21 ).

[0112] In some examples, if the first preset bond length is adjusted to the second preset bond length, the second candidate coordinates randomly generated multiple times on the 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 cannot be used as the expected coordination coordinates. At this time, the second preset bond length can be further reduced and re-judged. The number of times the second preset bond length is adjusted can be set as needed, and no matter how many times it is adjusted, the value of the bond length after reduction should be within the moderate range of 1.3Å~1.8Å.

[0113] In one possible implementation, refer to Figure 8 , the above step S40 includes the following steps S401 and S402: Step S401, adding the expected coordination coordinates to the molecular structure information to obtain the initial coordination structure information.

[0114] After obtaining the expected coordination coordinates, the expected coordination coordinates are added to the molecular structure information to obtain the initial coordination structure information.

[0115] Step S402, using Gaussian quantum chemical calculation software to optimize the Li molecular structure of the initial Li structural information to obtain the desired molecular Li structural information.

[0116] Since the expected Li 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 chemical calculation software is used to adjust and optimize the atomic positions in the molecules after Li coordination, so that the energy of the optimized molecular structure converges. The atomic coordinates in the molecules after Li coordination with converged energy are more accurate and can be used as the basis for subsequent experimental tests.

[0117] The calculation keywords of Gaussian quantum chemical calculation software are: # freq opt b3lyp / 6-311++g(d,p) pop=reg, where B3LYP is a functional, indicating that the calculation uses the B3LYP functional in density functional theory, which is suitable for the calculation of the electronic structure of lithium system; 6-311G(d,p) is a basis set, including polarization function and diffusion function, which can accurately describe the valence electron behavior of Li; opt keyword starts geometry optimization and automatically adjusts the atomic coordinates to the energy minimum point. Gaussian quantum chemical calculation software is used to optimize the atomic positions in the initial Li structure information so that the energy of the optimized molecular structure converges.

[0118] Gaussian quantum chemistry calculation software optimizes the molecular structure corresponding to the expected molecular coordination structure information, and finds the lowest energy stable structure after the self-consistent field iterative calculation converges. The calculation functional and basis set selection are: b3lyp / 6-311++g(d,p), and the expected molecular coordination structure information after structural optimization is obtained. The atomic coordinates in the expected molecular coordination structure information after structural optimization are relatively accurate.

[0119] In a feasible embodiment, the molecular coordination structure generation method also includes: if there are multiple atoms with the smallest electrostatic potential in the molecule to be coordinated, then determining the expected coordination coordinates for each atom with the smallest electrostatic potential to obtain multiple expected coordination coordinates; obtaining the expected molecular coordination structure information of the molecule to be coordinated based on the expected coordination coordinates and the molecular structure information, including: determining the candidate molecular coordination structure information corresponding to each expected coordination coordinate based on the multiple expected coordination coordinates and the molecular structure information to obtain multiple candidate molecular coordination structure information; determining the candidate molecular coordination structure information with the lowest molecular structure energy among the multiple candidate molecular coordination structure information as the expected molecular coordination structure information of the molecule to be coordinated.

[0120] In this embodiment, in view of the fact that there are multiple atoms with the smallest electrostatic potential in the molecule to be coordinated, the expected coordination coordinates are determined according to each atom with the smallest electrostatic potential, thereby obtaining multiple expected coordination coordinates. Then, the candidate molecular coordination structure information corresponding to each expected coordination coordinate is determined. 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 coordination, the candidate molecular coordination structure information with the lowest molecular structure energy is selected from the multiple candidate molecular coordination structure information as the expected molecular coordination structure information of the molecule to be coordinated. Assuming that the atoms with the smallest electrostatic potential in the molecule to be coordinated include atoms P, Q and W, the expected coordination coordinates are determined for these three atoms respectively. The expected coordination coordinates of atom P are (x1, y1, z1), the expected coordination coordinates of atom Q are (x2, y2, z2), and the expected coordination coordinates of atom W are (x3, y3, z3). The expected coordination coordinates (x1, y1, z1) are added to the molecular structure information of the molecule to be coordinated to obtain the first candidate molecular coordination structure information, the expected coordination coordinates (x2, y2, z2) are added to the molecular structure information of the molecule to be coordinated to obtain the second candidate molecular coordination structure information, and the expected coordination coordinates (x3, y3, z3) are added to the molecular structure information of the molecule to be coordinated to obtain the third candidate molecular coordination structure information. The energy of the molecular structures in the first candidate molecular coordination structure information, the second candidate molecular coordination structure information, and the third candidate molecular coordination structure information are calculated respectively. Since the lower the energy of the molecular structure, the more stable the molecular structure energy is, and the better the chemical stability of the molecule after coordination, the candidate molecular coordination structure information with the lowest energy is determined as the expected molecular coordination structure information of the molecule to be coordinated, thereby ensuring the chemical stability of the molecular structure after coordination corresponding to the expected molecular coordination structure information.

[0121] The above is only a specific implementation of the present application, but the protection scope of the present application is not limited thereto. Any person skilled in the art who is familiar with the present technical field can easily think of changes or substitutions within the technical scope disclosed in the present application, which should be included in the protection scope of the present application. Therefore, the protection scope of the present application should be based on the protection scope of the claims.

[0122] This application also provides a molecular structure generation device, please refer to Fig. 9 , the molecular coordination structure generating device comprises: The acquisition module 10 is used to acquire the molecular structure information of the molecule to be coordinated, and the molecular structure information includes the atoms and atomic coordinates in the molecule to be coordinated.

[0123] The analysis module 20 is used to determine the atom with the smallest electrostatic potential and the corresponding atomic coordinates in the molecule to be matched with Li according to the molecular structure information.

[0124] The Li matching module 30 is used to determine the 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 the preset bond length as the radius. 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.

[0125] The generating module 40 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.

[0126] The molecular coordination structure generation device provided in the present application adopts the molecular coordination structure generation method in the above-mentioned embodiment. After the acquisition module obtains the molecular structure information of the molecule to be coordinated, the molecular module, the coordination module and the generation module can cooperate with each other to automatically generate the expected molecular coordination structure information after the molecular coordination. Compared with manually adding the position information of Li atoms in the molecular structure file of the molecule to be coordinated, the effectiveness and efficiency of generating the molecular coordination structure information are improved.

[0127] It is worth noting that the molecular coordination structure generation device provided in the present application is used to implement the molecular coordination structure generation method in any of the above embodiments. To avoid repetition, they are not described one by one in this embodiment.

[0128] The present application provides a molecular 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 coordination structure generation method in any of the above embodiments.

[0129] Reference below Fig.10 , which shows a schematic diagram of the structure of a molecular structure generation device suitable for implementing the embodiments of the present application. The molecular 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. Fig.10The molecular configuration structure generation device shown is merely an example and should not bring any limitation to the functions and scope of use of the embodiments of the present application.

[0130] like Fig.10 As shown, the molecular coordination structure generating device may include a processing device 1001 (such as a central processing unit, a graphics processor, etc.), which can perform various appropriate actions and processes according to the program stored in the read-only memory (ROM: Read Only Memory) 1002 or the program loaded from the storage device 1003 to the random access memory (RAM: Random Access Memory) 1004. In RAM1004, various programs and data required for the operation of the molecular coordination structure generating device are also stored. The processing device 1001, ROM1002 and RAM1004 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 can be connected to the I / O interface 1006: an input device 1007 including, for example, a touch screen, a touch pad, 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. Communication device 1009 can allow the molecular configuration structure generation device to communicate wirelessly or wired with other devices to exchange data. Although the molecular configuration structure generation device with various systems is shown in the figure, it should be understood that it is not required to implement or have all the systems shown. More or fewer systems can be implemented or have alternatively.

[0131] In particular, according to the embodiments disclosed in the present application, the process described above with reference to the flowchart can be implemented as a computer software program. For example, the embodiments disclosed in the present application include a computer program product, which includes a computer program carried on a computer-readable medium, and the computer program includes a program code for executing the method shown in the flowchart. In such an embodiment, the computer program can be downloaded and installed from a network through a communication device, or installed from a storage device 1003, or installed from a ROM 1002. When the computer program is executed by the processing device 1001, the above-mentioned functions defined in the method of the embodiment disclosed in the present application are executed.

[0132] The beneficial effects of the molecular coordination structure generation device provided in the present application are the same as the beneficial effects of the molecular coordination structure generation method provided in the above embodiment, and other technical features in the molecular coordination structure generation device are the same as the features disclosed in the method of the previous embodiment, which will not be repeated here.

[0133] It should be understood that the various parts 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 any one or more embodiments or examples in a suitable manner.

[0134] The above is only a specific implementation of the present application, but the protection scope of the present application is not limited thereto. Any person skilled in the art who is familiar with the present technical field can easily think of changes or substitutions within the technical scope disclosed in the present application, which should be included in the protection scope of the present application. Therefore, the protection scope of the present application should be based on the protection scope of the claims.

[0135] The present application provides a computer-readable storage medium having computer-readable program instructions (ie, computer programs) stored thereon, and the computer-readable program instructions are used to execute the molecular coordination structure generation method in the above-mentioned embodiment.

[0136] The computer-readable storage medium provided in the present application may be, for example, a USB flash drive, but is not limited to electrical, magnetic, optical, electromagnetic, infrared, or semiconductor systems, systems or devices, or any combination of the above. More specific examples of computer-readable storage media may include, but are not limited to: an electrical connection with one or more wires, a portable computer disk, a hard disk, a random access memory (RAM: Random Access Memory), a read-only memory (ROM: Read Only Memory), an erasable programmable read-only memory (EPROM: Erasable Programmable Read Only Memory or flash memory), an optical fiber, a portable compact disk read-only memory (CD-ROM: CD-Read Only Memory), an optical storage device, a magnetic storage device, or any suitable combination of the above. In this embodiment, the computer-readable storage medium may be any tangible medium containing or storing a program, which may be used by or in combination with an instruction execution system, system or device. The program code contained on the computer-readable storage medium may be transmitted using any appropriate medium, including but not limited to: wires, optical cables, RF (Radio Frequency: Radio Frequency), etc., or any suitable combination of the above.

[0137] The computer-readable storage medium may be included in the molecular configuration structure generating device; or may exist independently without being assembled into the molecular configuration structure generating device.

[0138] The above-mentioned computer-readable storage medium carries one or more programs. When the above-mentioned one or more programs are executed by the molecular coordination structure generation device, the molecular coordination structure generation device is enabled to: obtain molecular structure information of the molecule to be coordinated, the molecular structure information including 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 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 a preset bond length as the radius; obtain the expected molecular coordination structure information of the molecule to be coordinated according to the expected coordination coordinates and the molecular structure information.

[0139] Computer program code for performing the operations of the present application may be written in one or more programming languages ​​or a combination thereof, including object-oriented programming languages ​​such as Java, Smalltalk, C++, and conventional procedural programming languages ​​such as "C" or similar programming languages. The program code may be executed entirely on the user's computer, partially on the user's computer, as a separate 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 (e.g., via the Internet using an Internet service provider).

[0140] The flow chart and block diagram in the accompanying drawings illustrate the possible architecture, function and operation of the system, method and computer program product according to various embodiments of the present application. In this regard, each square box in the flow chart or block diagram can represent a module, a program segment or a part of a code, and the module, the program segment or a part of the code contains one or more executable instructions for realizing the specified logical function. It should also be noted that in some alternative implementations, the functions marked in the square box can also occur in a sequence different from that marked in the accompanying drawings. For example, two square boxes represented in succession can actually be executed substantially in parallel, and they can sometimes be executed in the opposite order, depending on the functions involved. It should also be noted that each square box in the block diagram and / or flow chart, and the combination of the square boxes in the block diagram and / or flow chart can be implemented with a dedicated hardware-based system that performs a specified function or operation, or can be implemented with a combination of dedicated hardware and computer instructions.

[0141] The modules involved in the embodiments described in this application may be implemented by software or hardware, wherein the name of the module does not constitute a limitation on the unit itself in some cases.

[0142] The beneficial effects of the computer-readable storage medium provided in the present application are the same as the beneficial effects of the molecular coordination structure generation method provided in the above embodiment, and will not be described in detail here.

[0143] The present application also provides a computer program product, including a computer program, which implements the steps of the molecular coordination structure generation method as described above when the computer program is executed by a processor. The beneficial effects of the computer program product provided by the present application are the same as the beneficial effects of the molecular coordination structure generation method provided by the above embodiment, and will not be repeated here.

[0144] The above descriptions are only some embodiments of the present application, and are not intended to limit the patent scope of the present application. All equivalent structural changes made using the contents of the present application specification and drawings under the technical concept of the present application, or direct / indirect applications in other related technical fields are included in the patent protection scope of the present application.

Claims

1. A method for generating a molecular coordination structure, characterized in that: 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 step of randomly generating the candidate coordinates is executed more than the preset number of times.

3. The method according to claim 2, characterized in that The method further comprises: if the step of randomly generating candidate coordinates is performed more than the preset number of times, and the distance between the 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 step of randomly generating the candidate coordinates is executed more than the preset number of times.

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