Modeling methods and apparatus for battery material structures

Abstract

This application provides a method and apparatus for modeling battery material structures. The method includes: acquiring battery material structure data; mapping multiple atoms in the battery material structure data onto a planar mesh; calculating a first height value and a first RGB value of the mesh containing each atom in the planar mesh; adjusting the RGB value of the colored mesh based on the first RGB value when the first height value is greater than the height value of the colored mesh at the current position; determining the chemical bonds used to connect the multiple atoms; calculating a second height value and a second RGB value of the mesh containing each chemical bond; and adjusting the RGB value of the colored mesh based on the second RGB value when the second height value is greater than the height value of the colored mesh at the current position, to obtain a ball-and-stick model of the battery material. This achieves the construction of a ball-and-stick model of the battery material in a planar mesh, which has a pseudo-stereoscopic visual effect and is fast in modeling.

Description

Technical Field

[0001] This application relates to the field of battery technology, and in particular to a method, apparatus, computer device, computer-readable storage medium, and computer program product for modeling battery material structures. Background Technology

[0002] In the development of perovskite solar cells, materials simulation technology plays a crucial role, significantly improving material performance and device efficiency through multi-scale modeling and computational simulation. Existing technologies offer a scheme using polyhedral meshes to characterize ball-and-stick models. By abstracting the molecular structure into a polyhedral geometric framework, spheres at the vertices simulate atoms, and cylinders (sticks) on the edges represent chemical bonds. This approach retains the core advantage of the ball-and-stick model in intuitively displaying atoms and chemical bonds while leveraging the regular topological properties of polyhedral meshes to enhance structural symmetry and spatial hierarchy.

[0003] However, material simulation uses atomic-level models. As the model size increases, the number of atoms in the model increases. In molecular dynamics and other models, the number of atoms can reach hundreds of thousands or more. The traditional method of using polyhedral meshes to characterize ball-and-stick models is relatively slow.

[0004] It should be noted that the above content is not necessarily prior art, nor is it intended to limit the scope of patent protection of this application. Summary of the Invention

[0005] This application provides a method, apparatus, computer device, computer-readable storage medium, and computer program product for modeling battery material structures to solve or alleviate one or more of the technical problems mentioned above.

[0006] One aspect of this application provides a method for modeling battery material structures, the method comprising:

[0007] Obtain battery material structure data, and map multiple atoms in the battery material structure data onto a planar mesh;

[0008] Calculate the first height value and the first RGB value of the grid where each atom is located in the planar grid. When it is determined that the first height value is greater than the height value of the colored grid at the current position, adjust the RGB value of the colored grid according to the first RGB value.

[0009] The chemical bonds used to connect the multiple atoms are determined, the second height value and the second RGB value of the grid where each chemical bond is located are calculated, and when it is determined that the second height value is greater than the height value of the colored grid at the current position, the RGB value of the colored grid is adjusted according to the second RGB value to obtain the ball-and-stick model of the battery material.

[0010] Optionally, mapping multiple atoms in the battery material structure data to a planar mesh includes:

[0011] The coordinates of each atom are extracted from the battery material structure data;

[0012] The atoms are mapped onto a planar grid based on the coordinates corresponding to each atom.

[0013] Optionally, calculating the first height value of the grid containing each atom in the planar grid includes:

[0014] The square region of each atom in the planar grid is determined based on the coordinates corresponding to each atom.

[0015] Calculate the distance d from each grid in the square region to the center of the atom;

[0016] If the mesh is determined to be located within the circle enclosed by the atoms based on the distance d, the first height value of the mesh is calculated based on the distance d and the coordinates and radius corresponding to the atoms.

[0017] Optionally, calculating the first RGB value of the grid containing each atom in the planar grid includes:

[0018] The normal vector is calculated based on the first height value of the mesh, and the target RGB value of the atomic matching is obtained.

[0019] The first RGB value of the mesh is calculated based on the normal vector and the target RGB value.

[0020] Optionally, determining the chemical bonds used to connect the plurality of atoms includes:

[0021] The distance between every two atoms is calculated based on the coordinates of each atom.

[0022] The chemical bonds used to connect the plurality of atoms are determined based on the distance between each pair of atoms.

[0023] Optionally, calculating the second RGB value of the grid containing each chemical bond includes:

[0024] Based on the coordinates of the first and second atoms connected by each chemical bond, the square region of the chemical bond in the planar grid is determined;

[0025] Calculate the distance D1 from each grid in the square region to the center of the first atom and the distance D2 to the center of the second atom;

[0026] The color assignment of the grid is determined based on the distances D1 and D2.

[0027] The normal vector is calculated based on the second height value of the mesh.

[0028] The target RGB value is determined based on the color assignment of the grid.

[0029] The second RGB value of the mesh is calculated based on the normal vector and the target RGB value.

[0030] Optionally, determining the color assignment of the grid based on the distances D1 and D2 includes:

[0031] If the distance D1 is less than the distance D2 and the grid is inside the chemical bond, determine whether the second grid is located in end face A or end face B of the chemical bond; wherein, the cross section in the middle of the chemical bond is end face B, and the end face connecting the first atom is end face A;

[0032] If it is determined that the second grid is not located in end face A or end face B of the chemical bond, the distance D3 from the second grid to the central axis of the chemical bond is calculated; if the distance D3 is less than the radius of the atom, the color of the second grid is confirmed to belong to the first atom.

[0033] If it is determined that the second grid is located at the end face A of the chemical bond and the height value of the first atom is less than the height value of the second atom, then the color of the second grid is confirmed to belong to the first atom; or, if it is determined that the second grid is located at the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, then the color of the second grid is confirmed to belong to the second atom.

[0034] If the second grid is determined to be located at end face A of the chemical bond and the height value of the first atom is greater than the height value of the second atom, the second grid is discarded; or, if the second grid is determined to be located at end face B of the chemical bond and the height value of the first atom is greater than the height value of the second atom, the color of the second grid is confirmed to belong to the first atom.

[0035] Optionally, the method further includes:

[0036] If the distance D1 is greater than the distance D2 and the grid is inside the chemical bond, determine whether the second grid is located in the end face B or end face C of the chemical bond; wherein, the cross-section in the middle of the chemical bond is end face B, and the end face connecting the second atom is end face C;

[0037] If it is determined that the second grid is not located in end face B or end face C of the chemical bond, calculate the distance D4 from the second grid to the central axis of the chemical bond; if the distance D3 is less than the radius of the atom, confirm that the color of the second grid belongs to the second atom.

[0038] If it is determined that the second grid is located at the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, the color of the second grid is confirmed to belong to the second atom; or, if it is determined that the second grid is located at the end face C of the chemical bond and the height value of the first atom is less than the height value of the second atom, the second grid is discarded.

[0039] If it is determined that the second grid is located at the end face B of the chemical bond and the height value of the first atom is greater than the height value of the second atom, then the color of the second grid is confirmed to belong to the first atom; or, if it is determined that the second grid is located at the end face C of the chemical bond and the height value of the first atom is greater than the height value of the second atom, then the color of the second grid is confirmed to belong to the second atom.

[0040] Optionally, calculating the second height value of the grid where each chemical bond is located includes:

[0041] Identify the cross-section perpendicular to the end face of the chemical bond, and calculate the height of the center of the cross-section.

[0042] The second height value of the grid is calculated based on the height value of the center of the cross section.

[0043] Optionally, the method further includes:

[0044] Based on the ball-and-stick model of the battery material, determine the dimensions of the battery material's skeleton;

[0045] Based on the dimensions of the battery material's skeleton, a target material suitable for modification layer application on a three-dimensional perovskite surface is determined.

[0046] Another aspect of this application provides a modeling apparatus for battery material structures, the apparatus comprising:

[0047] The data acquisition module is used to acquire battery material structure data and map multiple atoms in the battery material structure data onto a planar mesh.

[0048] An atomic coloring module is used to calculate the first height value and the first RGB value of the grid where each atom is located in the planar grid. When it is determined that the first height value is greater than the height value of the colored grid at the current position, the RGB value of the colored grid is adjusted according to the first RGB value.

[0049] The chemical bond coloring module is used to determine the chemical bonds used to connect the multiple atoms, calculate the second height value and the second RGB value of the grid where each chemical bond is located, and adjust the RGB value of the colored grid according to the second RGB value when it is determined that the second height value is greater than the height value of the colored grid at the current position, so as to obtain the ball-and-stick model of the battery material.

[0050] Another aspect of this application provides a computer device, including:

[0051] At least one processor; and

[0052] A memory that is communicatively connected to the at least one processor;

[0053] Wherein: the memory stores instructions that can be executed by the at least one processor, the instructions being executed by the at least one processor to enable the at least one processor to perform the battery material structure modeling method as described above.

[0054] Another aspect of this application provides a computer-readable storage medium storing computer instructions that, when executed by a processor, implement the battery material structure modeling method described above.

[0055] Another aspect of this application provides a computer program product, including a computer program that, when executed by a processor, implements the battery material structure modeling method described above.

[0056] The technical solution adopted in this application embodiment may have the following advantages: by mapping the atoms of the battery material onto a planar mesh, and then coloring each atom, and further coloring the chemical bonds based on the atomic coloring, the height value of the atom or chemical bond in three-dimensional space is compared during the coloring process. Only when the height value is greater than the colored mesh will the original RGB value be covered, so that the ball-and-stick model of the battery material obtained by modeling has a pseudo-stereoscopic visual effect, which is conducive to observing the skeletal structure of the atoms. Compared with the traditional method of using polyhedral mesh to depict the ball-and-stick model, the modeling speed of this embodiment is faster. Attached Figure Description

[0057] The accompanying drawings exemplify embodiments and form part of the specification, serving together with the textual description to explain exemplary implementations of the embodiments. The illustrated embodiments are for illustrative purposes only and do not limit the scope of the claims. Throughout the drawings, the same reference numerals refer to similar but not necessarily identical elements.

[0058] Figure 1A This illustration shows a schematic diagram of the effect of coloring a planar mesh;

[0059] Figure 1B The illustration shows a schematic diagram of the effect of a traditional spatial grid-based 3D vision method;

[0060] Figure 2 The diagram schematically illustrates the operating environment of the battery material structure modeling method according to Embodiment 1 of this application;

[0061] Figure 3 A flowchart illustrating a modeling method for battery material structure according to Embodiment 1 of this application is shown schematically.

[0062] Figure 4 The illustration shows a schematic diagram of the effect of coloring a grid of atoms;

[0063] Figure 5A The schematic diagram shows the atomic pseudo-stereoscopic visual effect of the material in the FOLLIB01 file along the a, b, and c crystal axes, respectively.

[0064] Figure 5B This schematically illustrates the atomic pseudo-stereoscopic visual effect of the material along the a, b, and c crystal axes in the AKOBUY1 file.

[0065] Figure 5C The diagram illustrates the pseudo-stereoscopic visual effect of the atoms of the material in the NUGLOR1 file along the crystal axis directions a, b, and c, respectively.

[0066] Figure 6 The flowchart schematically illustrates a mesh coloring process for chemical bonds;

[0067] Figure 7 This diagram illustrates the color subtraction of various regions during a mesh coloring process for chemical bonds.

[0068] Figure 8 This schematically illustrates a flowchart of the steps for calculating the second RGB value of the grid containing each chemical bond;

[0069] Figure 9 This schematically illustrates a flowchart of the steps for determining the color assignment of a grid.

[0070] Figure 10 This schematically illustrates another step in confirming the color assignment of a grid.

[0071] Figure 11A This diagram illustrates a schematic representation of the assignment of end faces in a chemical bond.

[0072] Figure 11BA schematic diagram illustrating a pseudo-stereoscopic visual effect of grid coloring of chemical bonds is shown.

[0073] Figure 12A The diagram schematically illustrates the range of sine and cosine values ​​for different orientations;

[0074] Figure 12B A schematic diagram illustrating the geometric relationships used in calculating the height of a chemical bond surface mesh is shown.

[0075] Figure 13A This schematically illustrates a pseudo-stereoscopic visual effect of the atoms and chemical bonds of a material in a FOLLIB01 file along the a, b, and c crystal axes, respectively.

[0076] Figure 13B The illustration shows a pseudo-stereoscopic visual effect of the atoms and chemical bonds of a material in an AKOBUY1 file along the crystal axes a, b, and c, respectively.

[0077] Figure 13C This schematically illustrates a pseudo-stereoscopic visual effect of atoms and chemical bonds of a material in a NUGLOR1 file along the a, b, and c crystal axes, respectively.

[0078] Figure 14 A schematic diagram illustrating the visual effect of a ball-and-stick model is shown.

[0079] Figure 15 A block diagram schematically illustrates a battery material structure modeling apparatus according to Embodiment 2 of this application;

[0080] Figure 16 A schematic diagram of the hardware architecture of a computer device according to Embodiment 3 of this application is shown. Detailed Implementation

[0081] To make the objectives, technical solutions, and advantages of this application clearer, the following detailed description is provided in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative and not intended to limit the scope of this application. All other embodiments obtained by those skilled in the art based on the embodiments in this application without inventive effort are within the scope of protection of this application.

[0082] It should be noted that the descriptions involving "first," "second," etc., in the embodiments of this application are for descriptive purposes only and should not be construed as indicating or implying their relative importance or implicitly specifying the number of technical features indicated. Therefore, a feature defined with "first" or "second" may explicitly or implicitly include at least one of that feature. Furthermore, the technical solutions of the various embodiments can be combined with each other, but this must be based on the ability of those skilled in the art to implement them. If the combination of technical solutions is contradictory or impossible to implement, it should be considered that such a combination of technical solutions does not exist and is not within the scope of protection claimed in this application.

[0083] In the description of this application, it should be understood that the numerical labels before the steps do not indicate the order of the steps, but are only used to facilitate the description of this application and to distinguish each step, and therefore should not be construed as a limitation of this application.

[0084] First, a definition of the terminology used in this application is provided:

[0085] Density functional theory (DFT): A commonly used theoretical method for calculating the electronic structure of materials. It obtains the electronic properties of materials, such as band structure and density of states, by solving the Schrödinger equation for electrons.

[0086] Charge carriers, also known as charge particles, are charged particles that can move directionally and form an electric current under the influence of an electric field. In semiconductor materials, charge carriers mainly include two types: electrons and holes.

[0087] Drift-diffusion model: a commonly used model to describe the migration of charge carriers under the influence of electric field and concentration gradient.

[0088] XRD, or X-ray diffraction, is a non-destructive testing technique that uses the diffraction phenomenon of X-rays in crystals to analyze information such as the crystal structure, phase composition, grain size, and crystallinity of a substance.

[0089] Secondly, to facilitate understanding of the technical solutions provided in the embodiments of this application by those skilled in the art, the relevant technologies are described below:

[0090] In the development of perovskite solar cells, materials simulation technology plays a crucial role, significantly improving material performance and device efficiency through multi-scale modeling and computational simulation. Specifically, in material modification, simulation technology can optimize doping strategies and interface passivation effects, reducing carrier recombination losses; lattice dynamics and molecular dynamics simulations can accurately predict phase transition behavior and crystal structure stability. In electronic performance analysis, density functional theory (DFT) can calculate band structure and density of states distribution, guiding the modulation of light absorption range. For flexible devices, mechanical simulations can assess thin film stress distribution and fracture toughness. In carrier migration simulation, drift-diffusion models reveal the correlation mechanism between ion migration and current hysteresis. In stability studies, thermodynamic calculations can predict the environmental sensitivity and degradation pathways of materials. These simulation methods significantly reduce experimental trial-and-error costs, providing theoretical support for the rational design of perovskite solar cells.

[0091] Existing technologies provide a scheme for characterizing ball-and-stick models using polyhedral meshes. By abstracting the molecular structure into a polyhedral geometric skeleton, spheres at the vertices simulate atoms and cylinders (sticks) on the sides represent chemical bonds. This approach retains the core advantage of the ball-and-stick model in intuitively displaying atoms and chemical bonds, while also enhancing structural symmetry and spatial hierarchy by utilizing the regular topological properties of polyhedral meshes.

[0092] However, material simulation uses atomic-level models. As the model size increases, the number of atoms in the model increases. In molecular dynamics and other models, the number of atoms can reach hundreds of thousands or more. The traditional method of using polyhedral meshes to characterize ball-and-stick models is relatively slow.

[0093] like Figure 1A As shown, the plane is divided into a grid, and visual effects are created by coloring different grids, such as... Figure 1B The image shows a schematic diagram of the effect of a traditional spatial grid-based 3D vision method. From... Figure 1A and Figure 1B It is evident that ordinary coloring methods cannot create a three-dimensional visual effect; a three-dimensional visual effect can only be achieved within a spatial grid.

[0094] Therefore, this application provides a technical solution for modeling battery material structures. In this solution, battery material structure data is acquired, and multiple atoms in the data are mapped onto a planar mesh. A first height value and a first RGB value are calculated for each atom's mesh location. When the first height value is determined to be greater than the height value of a colored mesh at the current position, the RGB value of the colored mesh is adjusted based on the first RGB value. Chemical bonds connecting the multiple atoms are determined, and a second height value and a second RGB value are calculated for each chemical bond's mesh location. When the second height value is determined to be greater than the height value of a colored mesh at the current position, the RGB value of the colored mesh is adjusted based on the second RGB value to obtain a ball-and-stick model of the battery material. By mapping the atoms of the battery material onto a planar mesh, and then coloring each atom's location, and further coloring the chemical bonds based on the atomic coloring, the modeling process incorporates the height values ​​of the atoms or chemical bonds in three-dimensional space. Only when the height value is greater than the already colored mesh will the original RGB value be overwritten. This results in a ball-and-stick model of the battery material with a pseudo-stereoscopic visual effect, which is beneficial for observing the atomic skeleton structure. Compared to the traditional method of using polyhedral meshes to depict ball-and-stick models, this embodiment offers a faster modeling speed. See below for details.

[0095] Finally, for ease of understanding, an exemplary operating environment is provided below.

[0096] like Figure 2 As shown in the diagram, the environment includes a service platform 2, a network 6, and a client 4, wherein:

[0097] Service platform 2 can consist of one or more computing devices. These computing devices may include virtualized computing instances. Virtualized computing instances may include virtual machines, such as emulations of computer systems, operating systems, servers, etc. The computing devices can load virtual machines based on virtual images and / or other data that define specific software used for emulation (e.g., operating systems, dedicated applications, servers). As the demand for different types of processing services changes, different virtual machines can be loaded and / or terminated on one or more computing devices. A hypervisor can be implemented to manage the use of different virtual machines on the same computing device.

[0098] Service platform 2 can be configured to communicate with clients 4, etc., via network 6. Network 6 includes various network devices, such as routers, switches, multiplexers, hubs, modems, bridges, repeaters, firewalls, proxy devices, and / or similar devices. Network 6 may include physical links, such as coaxial cable links, twisted pair cable links, fiber optic links, or combinations thereof, or wireless links, such as cellular links, satellite links, Wi-Fi links, etc.

[0099] Service platform 2 can provide services such as storage, reading, writing, querying, and deleting, such as providing modeling services for battery material structures to clients.

[0100] Client 4 can be an electronic device running operating systems such as Windows, Android™, or iOS, including smartphones, tablets, laptops, virtual reality devices, gaming devices, set-top boxes, in-vehicle terminals, and smart TVs. Based on these operating systems, various applications can run, such as modeling battery material structures.

[0101] Client 4 can provide / configure user access pages, which can be used to control service platform 2 or upload objects, etc.

[0102] It should be noted that the above-mentioned equipment is exemplary, and the number and type of equipment can be adjusted in different scenarios or according to different needs.

[0103] The technical solution of this application will be described below through multiple embodiments, using service platform 2 as the implementing entity. It should be understood that these embodiments can be implemented in many different forms and should not be construed as being limited to the embodiments described herein.

[0104] Example 1

[0105] Figure 3 A flowchart illustrating a modeling method for battery material structure according to Embodiment 1 of this application is shown schematically.

[0106] like Figure 3 As shown, the modeling method for the battery material structure may include steps S301 to S303, wherein:

[0107] Step S301: Obtain battery material structure data and map multiple atoms in the battery material structure data onto a planar mesh;

[0108] Specifically, a connection is established with a database storing battery material structure data through a pre-defined data acquisition interface, or relevant data is read from pre-generated material structure files using a specific data reading tool. The acquired battery material structure data covers various attribute information of each atom in the battery material, including but not limited to the type of atom, its coordinate position, and chemical bond information. For example, in the research scenario of perovskite materials, there are three types of perovskite materials, stored in XRD parsing files AKOBUY.cif, FOLLIB01.cif, and NUGLOR1.cif, respectively. The perovskite material structure data can be obtained by reading these three files.

[0109] After successfully acquiring the battery material structure data, a planar mesh structure with specific dimensions and mesh density is constructed on a two-dimensional plane according to a preset planar mesh generation algorithm. Then, based on the coordinate information of each atom in the battery material structure data, a coordinate transformation algorithm is used to map the atomic coordinates in three-dimensional space to the two-dimensional plane, and each atom is accurately mapped to the corresponding mesh node or mesh region of the planar mesh, thereby completing the arrangement of multiple atoms in the planar mesh.

[0110] Step S302: Calculate the first height value and the first RGB value of the grid where each atom is located in the planar grid. When it is determined that the first height value is greater than the height value of the colored grid at the current position, adjust the RGB value of the colored grid according to the first RGB value.

[0111] Specifically, by analyzing the vertical coordinates of atoms in three-dimensional space and the height range of the planar mesh in three-dimensional space, a specific mathematical algorithm (such as a calculation method based on a height mapping function) is used to determine the height value of each atom in the first mesh in three-dimensional space. This height value reflects the relative position information of the atom in the vertical direction of the battery material, which is of great significance for the subsequent mesh coloring process.

[0112] When calculating the RGB value of the first grid cell containing each atom, a specific base RGB color value is pre-assigned to each atom type. This value can be determined experimentally or preset based on the physicochemical properties of the material. Then, based on the correspondence between atom types and colors in the battery material, the color value corresponding to that atom is determined, and the RGB value of the first grid cell is calculated using a light and shadow projection algorithm.

[0113] By precisely comparing the height of the first mesh with the height of the currently colored mesh, if the height of the first mesh is higher than the height of the currently colored mesh, it indicates that the first mesh is positioned higher in the 3D spatial structure. The RGB values ​​of the colored mesh can then be adjusted based on the RGB values ​​of the first mesh; that is, the colored mesh is recolored using the calculated RGB values ​​of the first mesh. Finally, the height of the colored mesh is modified to facilitate determining whether the original RGB values ​​need to be overwritten when coloring meshes of other atoms.

[0114] Step S303: Determine the chemical bonds used to connect the multiple atoms, calculate the second height value and the second RGB value of the grid where each chemical bond is located, and when it is determined that the second height value is greater than the height value of the colored grid at the current position, adjust the RGB value of the colored grid according to the second RGB value to obtain the ball-and-stick model of the battery material.

[0115] Building upon the initial coloring of atoms, the coloring process for chemical bonds is further processed. First, the distance between each pair of atoms is calculated based on their coordinates. It is then determined whether this distance falls within the bonding range. If it does, a chemical bond is formed between these two atoms.

[0116] After successfully identifying the chemical bonds between atoms, the height and RGB value of the second grid cell containing each chemical bond are calculated. The calculation of the RGB values ​​for the second grid cell takes into account factors such as the type and strength of the chemical bond, as well as the color information of surrounding atoms. Different base RGB color values ​​are assigned to different types of chemical bonds based on their type; for example, ionic bonds can be assigned a specific cool color tone, while covalent bonds are assigned a warm color tone.

[0117] By precisely comparing the height of the second grid with the height of the currently colored grid, if the height of the second grid is higher than that of the currently colored grid, it indicates that the second grid is positioned higher in the 3D spatial structure. The RGB values ​​of the colored grid can then be adjusted based on the RGB values ​​of the second grid; that is, the colored grid is recolored using the calculated RGB values ​​of the first grid. Finally, modifying the height of the colored grid facilitates determining whether to overwrite the original RGB values ​​when coloring grids containing other atoms or chemical bonds.

[0118] In this embodiment, after coloring all atoms and chemical bonds, a ball-and-stick model of the battery material can be obtained. This ball-and-stick model has a pseudo-stereoscopic visual effect, which facilitates the observation of the atomic skeleton structure.

[0119] In one optional embodiment of this application, mapping multiple atoms in the battery material structure data to a planar mesh includes:

[0120] The coordinates of each atom are extracted from the battery material structure data; the atoms are then mapped onto a planar grid based on their coordinates.

[0121] In this embodiment, the battery material structure data contains coordinate information corresponding to each atom. This coordinate information usually corresponds to three-dimensional space and is represented as (x, y, z). By using a coordinate transformation algorithm, the atomic coordinates in three-dimensional space are mapped to a two-dimensional plane, and each atom is accurately mapped to the corresponding grid node or grid area of ​​the planar grid, thereby completing the arrangement of multiple atoms in the planar grid.

[0122] In an optional embodiment of this application, calculating the first height value of the grid containing each atom in the planar grid includes:

[0123] The square region of the atom in the planar grid is determined according to the coordinates of each atom; the distance d from each grid in the square region to the center of the atom is calculated; if the grid is determined to be located within the circle enclosed by the atom according to the distance d, the first height value of the grid is calculated according to the distance d, the coordinates of the atom, and the radius.

[0124] Specifically, taking the x-axis and z-axis coordinates (atom[k].x, atom[k].z) of the k-th atom as the center, and atom_R as the radius of the atom, the square region of the atom in the planar grid is as follows: the region from (atom[k].x-atom_R, atom[k].z-atom_R) to (atom[k].x+atom_R, atom[k].z+atom_R). The distance d from each grid to the center is calculated as follows:

[0125]

[0126] Where i and j are the number of rows and columns of the grid.

[0127] The region of the circle can be determined by checking if the distance d from each grid cell to the center of the circle is less than the atomic radius atom_R: d <atom_R。

[0128] If, based on the distance d, the grid is determined to be within the circle enclosed by the atom, then the grid is confirmed as the first grid containing the atom; the height of the first grid is calculated based on the radius, distance d, and the coordinates corresponding to the atom, using the following formula:

[0129]

[0130] In an optional embodiment of this application, calculating the first RGB value of the grid containing each atom in the planar grid includes:

[0131] The normal vector is calculated based on the first height value of the mesh, and the target RGB value of the atomic matching is obtained; the first RGB value of the mesh is calculated based on the normal vector and the target RGB value.

[0132] Specifically, the calculation formula is as follows:

[0133]

[0134]

[0135]

[0136] The angle between the mesh normal vector and the light source vector is the reflection angle, calculated as follows:

[0137]

[0138] in, is the light source vector, representing the incident light angle.

[0139] The color that each atom can see under illumination, i.e., the light and shadow effect, is calculated using the following formula:

[0140]

[0141]

[0142]

[0143] Where R[i].[j] is the red channel value of the grid in the i-th row and j-th column, G[i].[j] is the green channel value of the grid in the i-th row and j-th column, B[i].[j] is the blue channel value of the grid in the i-th row and j-th column, and atom[k].R, atom[k].G, and atom[k].B are the red, green, and blue values ​​of the atom itself, that is, the target RGB value determined according to the type of atom.

[0144] After processing all the meshes, a pseudo-stereoscopic vision generation result with atomic mesh coloring can be obtained. For example... Figure 4 A schematic diagram of mesh coloring for atoms is shown, where (A) represents the region where the mesh for an atom is located. (B) The height of the mesh representing an atom is calculated. (C) The normal vector of the mesh representing an atom is calculated. (D) A schematic diagram of the relationship between incident light, reflected light, and mesh orientation quantities. (E) The pseudo-stereoscopic vision generation result of mesh coloring for N atoms.

[0145] As an example, based on the above method of atomic coloring, three material structure files can be read for modeling: AKOBUY.cif, FOLLIB01.cif, and NUGLOR1.cif. These files contain perovskite material structure data, and the H (hydrogen), N (nitrogen), C (carbon), Pb (lead), and I (iodine) atoms are colored respectively to achieve pseudo-stereoscopic vision generation results. Figure 5A These are schematic diagrams of the pseudo-3D atomic visual effect of the material along the a, b, and c crystal axes in the FOLLIB01 file, as shown below. Figure 5B These are schematic diagrams of the pseudo-3D visual effect of atoms along the a, b, and c crystal axes of the material in the AKOBUY1 file, as shown below. Figure 5C These are schematic diagrams of the pseudo-stereoscopic visual effect of atoms along the a, b, and c crystal axes of the material in the NUGLOR1 file.

[0146] In this embodiment, by adding chemical bond mesh coloring to the atomic mesh coloring, a ball-and-stick model with a pseudo-stereoscopic visual effect can be obtained. For example... Figure 6 The flowchart illustrates the mesh coloring process for chemical bonds. It calculates the distance between two atoms and determines if this distance falls within the bond length; if so, it maps the distance onto a bitmap. The process iterates through the square region defined by the two atoms (atom[k] and atom[m]), determining if the mesh is on one side of atom[k]. The color assignment of the half-bond is then determined based on the distance between the mesh and the atom. If the mesh is on the end face region of the chemical bond, its color assignment is determined based on the height comparison between the two atoms. Finally, the mesh height is calculated. If the mesh height is higher than the height of the already colored mesh, the mesh normal vector is calculated, and the mesh's lighting effect is calculated before applying the color.

[0147] like Figure 7 A schematic diagram of color subtraction for each region during the mesh coloring process of chemical bonds is shown. (A) indicates the region where the chemical bond mesh is located. (B) determines the affiliation of the chemical bond. (C) subtracts the region outside the chemical bond. (D) subtracts the end face region of the chemical bond. (E) subtracts the outer region of the chemical bond.

[0148] In an optional embodiment of this application, determining the chemical bonds used to connect the plurality of atoms includes:

[0149] The distance between each pair of atoms is calculated based on the coordinates of each atom; the chemical bonds used to connect the multiple atoms are determined based on the distance between each pair of atoms.

[0150] Specifically, the coordinates of the kth atom are read, the distance between the atom and the atoms from the 1st to the k-1th atom and from the k+1th atom to the Nth atom (where N is the total number of atoms) is calculated, and then it is determined whether the distance is within the bonding range. If so, a chemical bond is formed.

[0151] In one optional embodiment of this application, such as Figure 8 As shown, the calculation of the second RGB value of the grid where each chemical bond is located includes:

[0152] Step S801: Determine the square region of the chemical bond in the planar grid based on the coordinates of the first and second atoms connected by each chemical bond;

[0153] Step S802: Calculate the distance D1 from each grid in the square region to the center of the first atom and the distance D2 to the center of the second atom.

[0154] Step S803: Determine the color assignment of the grid based on the distances D1 and D2;

[0155] Step S804: Calculate the normal vector based on the second height value of the mesh;

[0156] Step S805: Determine the target RGB value based on the color assignment of the mesh; calculate the second RGB value of the mesh based on the normal vector and the target RGB value.

[0157] Specifically, considering a rectangle formed by the k-th atom[k] (i.e., the first atom) and the bonding atom[m] (i.e., the second atom), where atom_R is the radius of the atom, the square region of the chemical bond in the planar grid is the region from (atom[k].x-atom_R, atom[k].z-atom_R) to (atom[m].x+atom_R, [atom[m].z+atom_R).

[0158] Calculate the distance D1 from the grid in row i and column j to (atom[k].x, atom[k].z), and the distance D2 from the grid to (atom[m].x, atom[m].z). By comparing D1 and distance D2, the color assignment of the grid can be determined. That is, for half-bonds where the chemical bond is divided into two parts, the grid color is assigned to the atom on the closer side.

[0159] After determining the atom to which the color of the mesh belongs, the normal vector is calculated based on the second height value of the mesh. Then, the target RGB value is determined based on the color belonging to the mesh. For example, if the color belongs to the first atom, the target RGB value matching the first atom is obtained. Finally, the second RGB value of the mesh is calculated using a shading algorithm based on the normal vector and the target RGB value. The process of calculating the shading effect of the mesh in the chemical bond in this step is the same as the process of calculating the shading effect of the mesh in the atom described above, and will not be repeated here.

[0160] In one optional embodiment of this application, such as Figure 9 As shown, determining the color assignment of the grid based on the distances D1 and D2 includes:

[0161] Step S901: If the distance D1 is less than the distance D2 and the mesh is inside the chemical bond, determine whether the second mesh is located in end face A or end face B of the chemical bond; wherein, the cross section in the middle of the chemical bond is end face B, and the end face connecting the first atom is end face A.

[0162] In this embodiment, the planar projection vector from the first atom to the second atom and the vector from the first atom to the grid are calculated to determine whether the grid is inside the chemical bond.

[0163] Specifically, calculate the planar projection vector from atom[k] to atom[m], and the vector from atom[k] to the grid in the i-th row and j-th column. If the vector directions are opposite (the dot product is negative), discard them to remove the region outside the chemical bond ends. The calculation formula is as follows:

[0164]

[0165]

[0166]

[0167] in, Let atom[k] be the plane projection vector from atom[m]. Let atom[k] be the vector from the i-th row and j-th column of the grid.

[0168] The process of determining whether the mesh is on end face A or end face B is as follows:

[0169] Chemical bonds have spatial vectors in space:

[0170]

[0171] A chemical bond is a cylinder whose end face is a circle in space, and this circle must be perpendicular to a spatial vector. Therefore, in the plane containing the spatial circle, two mutually perpendicular vectors can be found. , These two vectors are also related to Vertical, assuming From the view plane, i.e., the y-component is 0:

[0172]

[0173] Then at this time The line containing the vector can also be determined, take:

[0174]

[0175] At this point, the spatial circle can be represented by parametric equations:

[0176]

[0177]

[0178]

[0179]

[0180]

[0181]

[0182] At this time, in the visual plane, the projection of the spatial circle is an ellipse with a major axis of 2bond_R, and the analytical formula of the ellipse is:

[0183]

[0184] The center of the end face A is (atom[k].x, atom[k].z), and it is judged that the grid in the i-th row and j-th column satisfies:

[0185]

[0186] The end face area can be deducted. Deduct the end face B and the end face C in turn.

[0187] Step S902, when it is determined that the second grid is not in the end face A or the end face B of the chemical bond, calculate the distance D3 from the second grid to the central axis of the chemical bond; when the distance D3 is less than the radius of the atom, confirm that the color attribution of the second grid is the first atom;

[0188] In addition, if the distance D3 is greater than the radius of the atom, it means that the grid is not within the grids included in the chemical bond, and this grid can be discarded without performing the subsequent grid coloring process. The radii of the first atom and the second atom are the same.

[0189] Specifically, the process of judging whether the distance between the grid and the central axis of the chemical bond is within bond_R is as follows:

[0190] Deduct the area outside the chemical bond by calculating the vectors and the vector of the cosine value, and then calculate the distance d from the grid in the i-th row and j-th column to the central axis of the chemical bond:

[0191]

[0192]

[0193] When d < bond_R, it can be judged that the grid is within the projection range of the chemical bond.

[0194] Step S903, when it is determined that the second grid is in the end face A of the chemical bond and the height value of the first atom is less than the height value of the second atom, confirm that the color attribution of the second grid is the first atom; or, when it is determined that the second grid is in the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, confirm that the color attribution of the second grid is the second atom;

[0195] Step S904: If it is determined that the second grid is located in the end face A of the chemical bond and the height value of the first atom is greater than the height value of the second atom, discard the second grid; or, if it is determined that the second grid is located in the end face B of the chemical bond and the height value of the first atom is greater than the height value of the second atom, confirm that the color of the second grid belongs to the first atom.

[0196] At this point, end face C is discarded.

[0197] In one optional embodiment of this application, such as Figure 10 As shown, the method further includes:

[0198] Step S1001: If the distance D1 is greater than the distance D2 and the grid is inside the chemical bond, determine whether the second grid is located in the end face B or end face C of the chemical bond; wherein, the cross section in the middle of the chemical bond is end face B, and the end face connecting the second atom is end face C.

[0199] Step S1002: If it is determined that the second grid is not located in the end face B or end face C of the chemical bond, calculate the distance D4 from the second grid to the central axis of the chemical bond; if the distance D3 is less than the radius of the atom, confirm that the color of the second grid belongs to the second atom.

[0200] Furthermore, if the distance from D4 is greater than the radius of the atom, it indicates that the grid is not within the grid contained by the chemical bond, and this grid can be discarded without proceeding with the subsequent grid coloring process. The first and second atoms have the same radius.

[0201] Step S1003: If it is determined that the second grid is located in the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, the color of the second grid is confirmed to belong to the second atom; or, if it is determined that the second grid is located in the end face C of the chemical bond and the height value of the first atom is less than the height value of the second atom, the second grid is discarded.

[0202] Step S1004: If it is determined that the second grid is located in the end face B of the chemical bond and the height of the first atom is greater than the height of the second atom, the color of the second grid is confirmed to belong to the first atom; or, if it is determined that the second grid is located in the end face C of the chemical bond and the height of the first atom is greater than the height of the second atom, the color of the second grid is confirmed to belong to the second atom.

[0203] At this point, end face A is discarded.

[0204] like Figure 11AAs shown, the end face assignment is as follows: when atom[k].high > atom[m].high, end face A is assigned to half-bond A region, end face B is assigned to half-bond B region, and end face C is discarded; conversely, end face A is discarded, end face B is assigned to half-bond A region, and end face C is assigned to half-bond B region. The height and normal vector of the pixels in the end face are calculated according to the algorithm of the corresponding half-bond. Figure 11B The image shown is a schematic diagram of a pseudo-stereoscopic visual effect achieved by coloring a grid of chemical bonds.

[0205] In an optional embodiment of this application, calculating the second height value of the grid where each chemical bond is located includes:

[0206] Identify the cross-section perpendicular to the end face of the chemical bond and calculate the height value of the center of the cross-section; calculate the second height value of the mesh based on the height value of the center of the cross-section.

[0207] Specifically, the normal vector is derived from the distance *d* from the grid to the central axis of the chemical bond. This involves determining the sign of the sine and cosine values. Taking end face A as an example, observing end face A at different angles reveals that the surface is within the range of *w* (π, 2π). In this case, the sine value can be directly taken as negative, while the cosine value needs to be expressed as a piecewise function. Therefore, the normal vector can be expressed as:

[0208]

[0209]

[0210]

[0211] like Figure 12A As shown, this illustrates the range of sine and cosine values ​​for different orientations. Figure 12B As shown, the geometric relationship used to calculate the height of the chemical bond surface mesh is illustrated.

[0212] To calculate the height of a given grid cell in row i and column j, a cross-section perpendicular to the end face of the chemical bond can be found on the cylinder. The projected length of the grid cell in row i and column j onto the bond axis is easily obtained by calculating the vector. sum vector The cosine value is then used to calculate the projection length of the grid in the i-th row and j-th column onto the key axis:

[0213]

[0214]

[0215] At this point, the vector from the center of the cross-section to the grid in the i-th row and j-th column is:

[0216]

[0217]

[0218]

[0219] In the elliptical projection onto the view plane, this vector is:

[0220]

[0221]

[0222] Projected length on the key shaft:

[0223]

[0224]

[0225] The height of the center of the cross-section is obtained using interpolation:

[0226]

[0227] The second height value of the grid in row i and column j is:

[0228]

[0229] After calculating the mesh height, it is determined whether the mesh height is higher than the height of the colored mesh. If not, it is discarded. If it is, the normal vector is further calculated, and then the RGB value of the mesh is calculated using a shading algorithm. The calculated RGB value is then used to overwrite the original RGB value in the colored mesh. Furthermore, the height of the colored mesh can be further modified for height comparison when coloring atoms and chemical bonds in other meshes.

[0230] After coloring all the atoms and chemical bonds, a ball-and-stick model of the battery material can be obtained. This ball-and-stick model has a pseudo-stereoscopic visual effect, which makes it easy to observe the atomic skeleton structure.

[0231] In an optional embodiment of this application, the method further includes:

[0232] Based on the ball-and-stick model of the battery material, the dimensions of the battery material's skeleton are determined; based on the dimensions of the battery material's skeleton, a target material that can be used for modification layering on a three-dimensional perovskite surface is determined.

[0233] By generating a pseudo-stereoscopic view based on the chemical bond mesh coloring on top of the atomic vision generation, the overall pseudo-stereoscopic view of the ball-and-stick model in the three files can be obtained. For example... Figure 13AThe FOLLIB01 file contains pseudo-3D visual representations of atoms and chemical bonds along the a, b, and c crystal axes, as shown below. Figure 13B The AKOBUY1 file contains pseudo-3D visual representations of atoms and chemical bonds along the a, b, and c crystal axes, as shown below. Figure 13C The NUGLOR1 file contains pseudo-stereoscopic visual representations of the atoms and chemical bonds of the material along the a, b, and c crystal axes, respectively.

[0234] As can be seen from the pseudo-stereoscopic vision results of atoms and chemical bonds generated along the a, b, and c crystal axes of FOLLIB01, the perovskite groups are isolated and discontinuous, indicating that the perovskite framework in FOLLIB01 is 0-dimensional. For AKOBUY1, the pseudo-stereoscopic vision results along the a and b crystal axes show a 1-dimensional perovskite framework, while the framework along the c crystal axis is 2-dimensional. Therefore, the perovskite framework of AKOBUY1 is 2-dimensional and can be used as a modification layer on a 3D perovskite surface. Similarly, for NUGLOR1, the pseudo-stereoscopic vision results along the a and c crystal axes show a 1-dimensional perovskite framework, while the framework along the b crystal axis is 0-dimensional. Therefore, the perovskite framework of NUGLOR1 is 1-dimensional. Neither FOLLIB01 nor NUGLOR1 can be used as a modification layer on a 3D perovskite surface.

[0235] In this embodiment, the atoms of the battery material are mapped onto a planar mesh, and then each atom is colored. Based on the atomic coloring, the chemical bonds are further colored. During the coloring process, the height values ​​of the atoms or chemical bonds in three-dimensional space are compared. Only when the height value is greater than the colored mesh will the original RGB value be covered. This makes the ball-and-stick model of the battery material have a pseudo-stereoscopic visual effect, which is beneficial for observing the skeletal structure of the atoms. Compared with the traditional method of using polyhedral meshes to depict ball-and-stick models, the modeling speed of this embodiment is faster. Figure 14 The diagram illustrates the visual effects of a baseball bat model, where (A) is a rendering of the baseball bat model using a common method presented by commercial software (1.9 seconds), and (B) is a rendering of the pseudo-stereoscopic effect generated using mesh coloring (0.03 seconds).

[0236] Example 2

[0237] Figure 15A block diagram schematically illustrates a battery material structure modeling apparatus according to Embodiment 2 of this application. This apparatus can be divided into one or more program modules. One or more program modules are stored in a storage medium and executed by one or more processors to complete the embodiment of this application. The program module referred to in the embodiments of this application refers to a series of computer program instruction segments capable of performing a specific function. The following description will specifically introduce the function of each program module in this embodiment. For example... Figure 15 As shown, the modeling device 1500 for the battery material structure may include: a data acquisition module 1501, an atomic coloring module 1502, and a chemical bond coloring module 1503, wherein:

[0238] Data acquisition module 1501 is used to acquire battery material structure data and map multiple atoms in the battery material structure data onto a planar grid.

[0239] The atomic coloring module 1502 is used to calculate the first height value and the first RGB value of the grid where each atom is located in the planar grid. When it is determined that the first height value is greater than the height value of the colored grid at the current position, the RGB value of the colored grid is adjusted according to the first RGB value.

[0240] The chemical bond coloring module 1503 is used to determine the chemical bonds used to connect the multiple atoms, calculate the second height value and the second RGB value of the grid where each chemical bond is located, and adjust the RGB value of the colored grid according to the second RGB value when it is determined that the second height value is greater than the height value of the colored grid at the current position, so as to obtain the ball-and-stick model of the battery material.

[0241] In one optional embodiment of this application, the data acquisition module 1501 is specifically used for:

[0242] The coordinates of each atom are extracted from the battery material structure data;

[0243] The atoms are mapped onto a planar grid based on the coordinates corresponding to each atom.

[0244] In one optional embodiment of this application, the atomic coloring module 1502 includes:

[0245] The first height value calculation submodule is used to determine the square region of the atom in the planar grid according to the coordinates of each atom; calculate the distance d from each grid in the square region to the center of the atom; and, if it is determined that the grid is located within the circle surrounded by the atom according to the distance d, calculate the first height value of the grid according to the distance d, the coordinates of the atom, and the radius.

[0246] In one optional embodiment of this application, the atomic coloring module 1502 includes:

[0247] The first RGB value calculation submodule is used to calculate the normal vector based on the first height value of the mesh and obtain the target RGB value of the atomic matching; and to calculate the first RGB value of the mesh based on the normal vector and the target RGB value.

[0248] In one optional embodiment of this application, the chemical bond coloring module 1503 includes:

[0249] The chemical bond determination submodule is used to calculate the distance between every two atoms based on the coordinates of each atom; and to determine the chemical bonds used to connect the multiple atoms based on the distance between every two atoms.

[0250] In one optional embodiment of this application, the chemical bond coloring module 1503 includes:

[0251] The second RGB value calculation submodule is used to determine the square region of the chemical bond in the planar grid based on the coordinates of the first and second atoms connected by each chemical bond; calculate the distance D1 from each grid in the square region to the center of the first atom and the distance D2 from the center of the second atom; confirm the color assignment of the grid based on the distances D1 and D2; calculate the normal vector based on the second height value of the grid; confirm the target RGB value based on the color assignment of the grid; and calculate the second RGB value of the grid based on the normal vector and the target RGB value.

[0252] In an optional embodiment of this application, the second RGB value calculation submodule is specifically used for:

[0253] If the distance D1 is less than the distance D2 and the grid is inside the chemical bond, determine whether the second grid is located in end face A or end face B of the chemical bond; wherein, the cross section in the middle of the chemical bond is end face B, and the end face connecting the first atom is end face A;

[0254] If it is determined that the second grid is not located in end face A or end face B of the chemical bond, the distance D3 from the second grid to the central axis of the chemical bond is calculated; if the distance D3 is less than the radius of the atom, the color of the second grid is confirmed to belong to the first atom.

[0255] If it is determined that the second grid is located at the end face A of the chemical bond and the height value of the first atom is less than the height value of the second atom, then the color of the second grid is confirmed to belong to the first atom; or, if it is determined that the second grid is located at the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, then the color of the second grid is confirmed to belong to the second atom.

[0256] If the second grid is determined to be located at end face A of the chemical bond and the height value of the first atom is greater than the height value of the second atom, the second grid is discarded; or, if the second grid is determined to be located at end face B of the chemical bond and the height value of the first atom is greater than the height value of the second atom, the color of the second grid is confirmed to belong to the first atom.

[0257] In an optional embodiment of this application, the second RGB value calculation submodule is further configured to:

[0258] If the distance D1 is greater than the distance D2 and the grid is inside the chemical bond, determine whether the second grid is located in the end face B or end face C of the chemical bond; wherein, the cross-section in the middle of the chemical bond is end face B, and the end face connecting the second atom is end face C;

[0259] If it is determined that the second grid is not located in end face B or end face C of the chemical bond, calculate the distance D4 from the second grid to the central axis of the chemical bond; if the distance D3 is less than the radius of the atom, confirm that the color of the second grid belongs to the second atom.

[0260] If it is determined that the second grid is located at the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, the color of the second grid is confirmed to belong to the second atom; or, if it is determined that the second grid is located at the end face C of the chemical bond and the height value of the first atom is less than the height value of the second atom, the second grid is discarded.

[0261] If it is determined that the second grid is located at the end face B of the chemical bond and the height value of the first atom is greater than the height value of the second atom, then the color of the second grid is confirmed to belong to the first atom; or, if it is determined that the second grid is located at the end face C of the chemical bond and the height value of the first atom is greater than the height value of the second atom, then the color of the second grid is confirmed to belong to the second atom.

[0262] In one optional embodiment of this application, the chemical bond coloring module 1503 includes:

[0263] The second height value calculation submodule is used to identify the cross section perpendicular to the end face of the chemical bond and calculate the height value of the center of the cross section; and calculate the second height value of the mesh based on the height value of the center of the cross section.

[0264] In an optional embodiment of this application, the apparatus further includes:

[0265] The target material determination module is used to determine the dimensions of the skeleton of the battery material based on the ball-and-stick model of the battery material; and to determine the target material that can be used for modification layer on the three-dimensional perovskite surface based on the dimensions of the skeleton of the battery material.

[0266] Example 3

[0267] Figure 16 This illustration schematically shows a hardware architecture diagram of a computer device 10000 suitable for implementing a modeling method for battery material structures according to Embodiment 3 of this application. In some embodiments, the computer device 10000 may be a terminal device such as a smartphone, wearable device, tablet computer, personal computer, in-vehicle terminal, game console, virtual device, workbench, digital assistant, set-top box, robot, etc. In other embodiments, the computer device 10000 may be a rack server, blade server, tower server, or cabinet server (including independent servers or server clusters composed of multiple servers), etc. Figure 16 As shown, the computer device 10000 includes, but is not limited to: a memory 10010, a processor 10020, and a network interface 10030 that can communicate and be linked with each other via a system bus. Wherein:

[0268] The memory 10010 includes at least one type of computer-readable storage medium, including flash memory, hard disk, multimedia card, card-type memory (e.g., SD or DX memory), random access memory (RAM), static random access memory (SRAM), read-only memory (ROM), electrically erasable programmable read-only memory (EEPROM), programmable read-only memory (PROM), magnetic memory, magnetic disk, optical disk, etc. In some embodiments, the memory 10010 may be an internal storage module of a computer device 10000, such as the hard disk or memory of the computer device 10000. In other embodiments, the memory 10010 may also be an external storage device of the computer device 10000, such as a plug-in hard disk, smart media card (SMC), secure digital (SD) card, flash card, etc., equipped on the computer device 10000. Of course, the memory 10010 may also include both the internal storage module and the external storage device of the computer device 10000. In this embodiment, the memory 10010 is typically used to store the operating system and various application software installed on the computer device 10000, such as program code for modeling methods of battery material structures. In addition, the memory 10010 can also be used to temporarily store various types of data that have been output or will be output.

[0269] In some embodiments, processor 10020 may be a central processing unit (CPU), controller, microcontroller, microprocessor, or other chip. Processor 10020 is typically used to control the overall operation of computer device 10000, such as performing control and processing related to data interaction or communication with computer device 10000. In this embodiment, processor 10020 is used to run program code stored in memory 10010 or process data.

[0270] Network interface 10030 may include a wireless network interface or a wired network interface, which is typically used to establish a communication link between computer device 10000 and other computer devices. For example, network interface 10030 is used to connect computer device 10000 to an external terminal via a network, establishing a data transmission channel and communication link between computer device 10000 and the external terminal. The network may be an intranet, the Internet, Global System for Mobile Communication (GSM), Wideband Code Division Multiple Access (WCDMA), 4G network, 5G network, Bluetooth, Wi-Fi, or other wireless or wired networks.

[0271] It should be pointed out that, Figure 16 Only computer devices with components 10010-10030 are shown; however, it should be understood that it is not required to implement all of the shown components, and more or fewer components may be implemented instead.

[0272] In this embodiment, the battery material structure modeling method stored in memory 10010 can also be divided into one or more program modules and executed by one or more processors (such as processor 10020) to complete the embodiment of this application.

[0273] Example 4

[0274] This application also provides a computer-readable storage medium storing a computer program thereon, wherein the computer program, when executed by a processor, implements the steps of the battery material structure modeling method in the embodiments.

[0275] In this embodiment, the computer-readable storage medium includes flash memory, hard disk, multimedia card, card-type memory (e.g., SD or DX memory), random access memory (RAM), static random access memory (SRAM), read-only memory (ROM), electrically erasable programmable read-only memory (EEPROM), programmable read-only memory (PROM), magnetic memory, magnetic disk, optical disk, etc. In some embodiments, the computer-readable storage medium can be an internal storage unit of a computer device, such as the hard disk or memory of the computer device. In other embodiments, the computer-readable storage medium can also be an external storage device of the computer device, such as a plug-in hard disk, smart media card (SMC), secure digital (SD) card, flash card, etc., equipped on the computer device. Of course, the computer-readable storage medium can also include both the internal storage unit and the external storage device of the computer device. In this embodiment, the computer-readable storage medium is typically used to store the operating system and various application software installed on the computer device, such as the program code of the battery material structure modeling method in this embodiment. In addition, the computer-readable storage medium can also be used to temporarily store various types of data that have been output or will be output.

[0276] Example 5

[0277] This application also provides a computer program product, including a computer program that, when executed by a processor, implements the methods described in the above embodiments.

[0278] Obviously, those skilled in the art should understand that the modules or steps of the embodiments of this application described above can be implemented using general-purpose computer devices. They can be centralized on a single computer device or distributed across a network of multiple computer devices. Optionally, they can be implemented using computer-executable program code, thereby storing them in a storage device for execution by a computer device. In some cases, the steps shown or described can be performed in a different order than those presented here, or they can be fabricated as separate integrated circuit modules, or multiple modules or steps can be fabricated as a single integrated circuit module. Thus, the embodiments of this application are not limited to any particular combination of hardware and software.

[0279] It should be noted that the above are merely preferred embodiments of this application and do not limit the scope of patent protection of this application. Any equivalent structural or procedural changes made using the content of this application's specification and drawings, or direct or indirect applications in other related technical fields, are similarly included within the scope of patent protection of this application.

Claims

1. A method of modeling a battery material structure, the method comprising: The method comprises: acquiring battery material structure data, mapping a plurality of atoms in the battery material structure data to a plane grid; calculating a first height value and a first RGB value of a grid where each atom in the plane grid is located, adjusting an RGB value of a colored grid at a current position according to the first RGB value when it is determined that the first height value is greater than a height value of the colored grid at the current position; determining a chemical bond for connecting the plurality of atoms, calculating a second height value and a second RGB value of a grid where each chemical bond is located, and adjusting an RGB value of a colored grid at a current position according to the second RGB value when it is determined that the second height value is greater than a height value of the colored grid at the current position, to obtain a stick model of the battery material; wherein the calculation of the first height value of the grid where each atom in the plane grid is located comprises: determining a square area of the atom in the plane grid according to the coordinates corresponding to each atom; calculating a distance d of each grid in the square area to the center of the atom; and when it is determined that the grid is located within a circle surrounded by the atom according to the distance d, calculating the first height value of the grid according to the distance d and the coordinates and radius corresponding to the atom. wherein the calculation of the second height value of the grid where each chemical bond is located comprises: confirming a cross section perpendicular to an end face of the chemical bond, and calculating a height value of the center of the cross section; and calculating the second height value of the grid according to the height value of the center of the cross section.

2. The method of modeling a battery material structure of claim 1, wherein, The mapping of the plurality of atoms in the battery material structure data to the plane grid comprises: extracting coordinates corresponding to each atom from the battery material structure data; mapping the atom to the plane grid according to the coordinates corresponding to each atom.

3. The method of modeling a battery material structure of claim 1, wherein, The calculation of the first RGB value of the grid where each atom in the plane grid is located comprises: calculating a normal vector according to the first height value of the grid, and obtaining a target RGB value matched with the atom; calculating the first RGB value of the grid according to the normal vector and the target RGB value.

4. The method of modeling a battery material structure of claim 1, wherein, The determination of the chemical bond for connecting the plurality of atoms comprises: calculating a distance between each two atoms according to the coordinates corresponding to each atom; determining the chemical bond for connecting the plurality of atoms according to the distance between each two atoms.

5. The method of modeling a battery material structure of claim 1, wherein, The calculation of the second RGB value of the grid where each chemical bond is located comprises: determining a square area of the chemical bond in the plane grid according to the coordinates of a first atom and a second atom connected by the chemical bond; calculating a distance D1 of each grid in the square area to the center of the first atom, and a distance D2 to the center of the second atom; confirming a color attribution of the grid according to the distance D1 and the distance D2; calculating a normal vector according to the second height value of the grid; confirming a target RGB value according to the color attribution of the grid; calculating the second RGB value of the grid according to the normal vector and the target RGB value.

6. The method of modeling a battery material structure of claim 5, wherein, The color attribution of the grid is confirmed according to the distance D1 and the distance D2, including: In the case that the distance D1 is less than the distance D2 and the grid is inside the chemical bond, it is determined whether the second grid is in the end face A or the end face B of the chemical bond; wherein the cross section in the middle of the chemical bond is the end face B, and the end face connected to the first atom is the end face A; In the case that it is determined that the second grid is not in the end face A or the end face B of the chemical bond, the distance D3 from the second grid to the central axis of the chemical bond is calculated; in the case that the distance D3 is less than the radius of the atom, it is confirmed that the color attribution of the second grid is the first atom; In the case that it is determined that the second grid is in the end face A of the chemical bond and the height value of the first atom is less than the height value of the second atom, it is confirmed that the color attribution of the second grid is the first atom; or, in the case that it is determined that the second grid is in the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, it is confirmed that the color attribution of the second grid is the second atom; In the case that it is determined that the second grid is in the end face A of the chemical bond and the height value of the first atom is greater than the height value of the second atom, the second grid is discarded; or, in the case that it is determined that the second grid is in the end face B of the chemical bond and the height value of the first atom is greater than the height value of the second atom, it is confirmed that the color attribution of the second grid is the first atom.

7. The method of modeling a battery material structure according to claim 5 or 6, wherein, The color attribution of the grid is confirmed according to the distance D1 and the distance D2, further including: In the case that the distance D1 is greater than the distance D2 and the grid is inside the chemical bond, it is determined whether the second grid is in the end face B or the end face C of the chemical bond; wherein the cross section in the middle of the chemical bond is the end face B, and the end face connected to the second atom is the end face C; In the case that it is determined that the second grid is not in the end face B or the end face C of the chemical bond, the distance D4 from the second grid to the central axis of the chemical bond is calculated; in the case that the distance D3 is less than the radius of the atom, it is confirmed that the color attribution of the second grid is the second atom; In the case that it is determined that the second grid is in the end face B of the chemical bond and the height value of the first atom is less than the height value of the second atom, it is confirmed that the color attribution of the second grid is the second atom; or, in the case that it is determined that the second grid is in the end face C of the chemical bond and the height value of the first atom is less than the height value of the second atom, the second grid is discarded; In the case that it is determined that the second grid is in the end face B of the chemical bond and the height value of the first atom is greater than the height value of the second atom, it is confirmed that the color attribution of the second grid is the first atom; or, in the case that it is determined that the second grid is in the end face C of the chemical bond and the height value of the first atom is greater than the height value of the second atom, it is confirmed that the color attribution of the second grid is the second atom.

8. The method of modeling a battery material structure of claim 1, wherein, The method further includes: determine a dimension of a skeleton of the battery material according to the ball-and-stick model of the battery material; determine a target material for decoration on a three-dimensional perovskite surface according to the dimension of the skeleton of the battery material.

9. A modeling apparatus of a battery material structure, characterized by, The device comprises: a data acquisition module configured to acquire battery material structure data and map a plurality of atoms in the battery material structure data to a planar grid; an atom coloring module configured to calculate a first height value and a first RGB value of a grid in which each atom in the planar grid is located, and adjust an RGB value of a colored grid at a current position according to the first RGB value when the first height value is determined to be greater than a height value of the colored grid at the current position; a chemical bond coloring module configured to determine chemical bonds for connecting the plurality of atoms, calculate a second height value and a second RGB value of a grid in which each chemical bond is located, and adjust an RGB value of a colored grid at a current position according to the second RGB value when the second height value is determined to be greater than a height value of the colored grid at the current position, to obtain a ball-and-stick model of the battery material; wherein the calculation of the first height value of the grid in which each atom in the planar grid is located comprises determining a square area of the atom in the planar grid according to coordinates corresponding to the atom, calculating a distance d of each grid in the square area to a center of the atom, and calculating the first height value of the grid according to the distance d, coordinates corresponding to the atom, and a radius when the grid is determined to be located within a circle surrounded by the atom according to the distance d; wherein the calculation of the second height value of the grid in which each chemical bond is located comprises confirming a cross section perpendicular to an end face of the chemical bond, and calculating a height value of a center of the cross section, and calculating the second height value of the grid according to the height value of the center of the cross section.

10. A computer device, comprising: comprise: at least one processor; and a memory in communication connection with 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 to enable the at least one processor to perform the modeling method of the battery material structure according to any one of claims 1 to 8.

11. A computer readable storage medium, characterized in that, The computer readable storage medium stores computer instructions, and the computer instructions are executed by the processor to implement the modeling method of the battery material structure according to any one of claims 1 to 8.

12. A computer program product comprising a computer program, characterized in that, The computer program is executed by the processor to implement the steps of the modeling method of the battery material structure according to any one of claims 1 to 8.

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