A browser-based interactive visualization modeling system and method for material structure

Abstract

This invention discloses a browser-based interactive visualization modeling system and method for material structure, relating to the technical fields of material design and 3D material structure modeling. The system comprises a material structure interactive design module, a structure data reading module, a material structure storage center, a temporary modeling data storage center, and a final modeling data storage module. The invention 1) utilizes a cloud-based modeling method based on a B-S architecture. Users only need to log in to a browser to build a material structure model, helping them complete their desired material design and achieve their design goals. 2) Furthermore, the invention allows users to directly export the completed material structure model into a format suitable for simulation calculations. 3) Once the structure is built, material calculation simulations can be directly carried out, or further adjustments can be made to perform high-throughput computational screening.

Description

Technical Field

[0001] The present invention relates to the technical fields of material design and 3D material structure model building, and in particular to a browser-based material structure interactive visualization modeling system and method. Background Art

[0002] In fields such as computational chemistry and computational materials, building accurate structural models is the first step in research and also an important foundation. Depending on the research direction, the methods for building structural models vary. Research on semiconductors and heterojunction materials often requires building interface structures; catalyst research requires building different adsorption structures to study the adsorption and catalytic properties of the substrate material; and polymer materials require specialized building methods to establish polymer models.

[0003] In the field of materials computing, model building involves several steps: constructing the structure, designing it, and exporting it for computational simulation. After building the initial structural model, the initial material structure is modified and redesigned through methods such as doping, cell expansion, surface sectioning, and interface analysis. Finally, the new material structure is used in computational simulations.

[0004] The shortcomings of existing material structure modeling are: the most common method is to use foreign modeling software, such as Materials Studio (MS) and VESTA. Although most software provides a visual interface that facilitates real-time understanding of structural information, many still require users to download and install the installation package. The installation package is also large and slow to download. Software must be reinstalled when changing computers. Some software is paid and requires a copyright to use, which also restricts its use for some people. Most importantly, these models are not built in the cloud and require uploading, importing, and even format conversion before they can be used for cloud-based material calculation simulations, which is very inconvenient. Furthermore, as non-Chinese modeling software, some functions are prohibited in some Chinese fields (such as military industry), posing a serious threat. Many operating instructions are presented in English, which does not meet the usage habits of Chinese people. In actual simulation calculations, it is often necessary to combine multiple software programs to convert the structure file format before calculation, which is very time-consuming and inconvenient.

[0005] Therefore, it is an urgent problem for those skilled in the art to propose a browser-based interactive visualization modeling system and method for material structure to solve the difficulties existing in the prior art. Summary of the Invention

[0006] In view of this, the present invention provides a browser-based interactive visualization modeling system and method for material structure. Users only need to log in to the browser to build the material structure model. The system supports users to directly export the completed material structure model into a format that can be used for simulation calculations. The system is safe, convenient and efficient.

[0007] In order to achieve the above object, the present invention adopts the following technical solutions:

[0008] A browser-based material structure interactive visual modeling system, comprising: a material structure interactive design module, a structure data reading module, a material structure storage center, a modeling data temporary storage center, and a final modeling data storage module;

[0009] The material structure interactive design module is an online cloud-based structure display page used to create and display material structures, modify material structures, read structures, and issue structure reading commands.

[0010] A structure data reading module is connected to the material structure interactive design module, and is used to receive a structure reading command issued by the material structure interactive design module, transmit the structure reading command to the material structure storage center through a reading operation, and transmit the structure data required for the reading command to the material structure interactive design module;

[0011] The material structure storage center is connected to the structure data reading module, and is used to receive the structure reading command transmitted by the structure data reading module, and transmit the structure data required by the structure reading command to the structure data reading module;

[0012] A modeling data temporary storage center is connected to the material structure interactive design module and is used to receive the material structure change operation of the material structure interactive design module through the modeling operation temporary data request and store the current operation;

[0013] The final modeling data storage module is connected to the modeling data temporary storage center and is used to receive and store the final change operation.

[0014] In the above system, the material structure interactive design module optionally includes but is not limited to creating new crystal structure and molecular structure units, adding and deleting atomic units, replacing and modifying atomic types to implement doping design units, section structure construction units and interface structure construction.

[0015] In the above system, optionally, the material-structure interactive design module further includes a structure model export unit, and the export formats include but are not limited to pictures and cif formats.

[0016] Optionally, the above system can read structural data required for the command, including but not limited to atomic species, lattice point group information, atomic number, lattice information, atomic coordinates, and atomic charges.

[0017] In the above system, optionally, the material structure storage center stores the structural model designed by the user.

[0018] Optionally, the final modeling data storage module of the above system is also used to record and save the real-time modification operations performed by the user on the web page, and transmit the final structure data to the data writing module.

[0019] A browser-based interactive visual modeling method for material structure, using any of the above-mentioned browser-based interactive visual modeling systems for material structure, comprises the following steps:

[0020] S101 The user enters the material structure interactive design module, and the material structure model is created or displayed in the material structure interactive design module;

[0021] S201 performs a structure reading request operation in the material structure interactive design module, and the structure data reading module receives the structure reading command;

[0022] S301 The structure data reading module transmits the structure reading command to the material structure storage center through a reading operation;

[0023] S401 The material structure storage center receives the structure reading command and transmits the structure data required by the user to the structure data reading module;

[0024] S501 The material data reading module transmits the structural data required by the user to the material structure interactive design module;

[0025] S601 Material structure interactive design module uses the acquired structure data to create or modify the material structure;

[0026] S701 transmits the structure creation or modification operation of the material structure interactive design module to the modeling data temporary storage center through the modeling operation temporary data request;

[0027] S801 After the material structure is created or changed, the modeling data temporary storage center saves the final changed data to the final modeling data storage module through the final modeling data storage request.

[0028] In the above method, optionally, the material structure model in S101 is displayed in the material structure interactive design module in 3D, 2D, or zero-dimensional modes.

[0029] It can be seen from the above technical solution that compared with the existing technology, the present invention provides a browser-based material structure interactive visualization modeling system and method: 1) The modeling method of the present invention is a cloud operation method based on the BS architecture. Users only need to log in to the browser to build a material structure model. It has commonly used functions such as creating new crystal structures and molecular structures, adding or deleting atoms, replacing atomic types, expanding supercells, cutting surfaces, building interface structures, polymer building, high entropy alloy model building, and solvent model building. It can help users complete the required material design and achieve the user's design goals; 2) In addition, the patent of the present invention supports users to directly export the completed material structure model into a format that can be used for simulation calculations; 3) After the structure is built, material calculation simulation can be carried out directly, or further regulation can be carried out to carry out high-throughput calculation screening. BRIEF DESCRIPTION OF THE DRAWINGS

[0030] In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the following briefly introduces the drawings required for use in the embodiments or the description of the prior art. Obviously, the drawings described below are merely embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on the provided drawings without paying any creative work.

[0031] Figure 1 A structural block diagram of a browser-based material structure interactive visual modeling system provided by the present invention;

[0032] Figure 2 A schematic diagram of the command flow and data flow of a browser-based material structure interactive visual modeling system provided by the present invention;

[0033] Figure 3 This is a flow chart of a browser-based material structure interactive visualization modeling method provided by the present invention. DETAILED DESCRIPTION

[0034] The following will clearly and completely describe the technical solutions in the embodiments of the present invention in conjunction with the accompanying drawings. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without making creative efforts are within the scope of protection of the present invention.

[0035] In this application, relational terms such as first and second are used only to distinguish one entity or operation from another entity or operation, and do not necessarily require or imply any actual relationship or order between these entities or operations. The terms "include", "comprises" or any other variations thereof are intended to cover non-exclusive inclusion, so that a process, method, article or apparatus comprising a series of elements includes not only those elements, but also other elements not explicitly listed, or elements inherent to such process, method, article or apparatus. In the absence of further limitations, an element defined by the phrase "comprising a ..." does not exclude the presence of other identical elements in the process, method, article or apparatus comprising the element.

[0036] The present invention is a model building software in the form of a web page. Users do not need to download the software, but only need to log in to the browser. When users change computers, there is no need to repeat the software installation operation, which helps users save time and costs. The present invention realizes the seamless connection between structural model building and computational simulation. After the model is built, subsequent calculations can be carried out without file format conversion, reducing unnecessary operations and accelerating material design and research and development.

[0037] Reference Figure 1 As shown, the present invention discloses a browser-based material structure interactive visual modeling system, comprising: a material structure interactive design module, a structure data reading module, a material structure storage center, a modeling data temporary storage center and a final modeling data storage module;

[0038] The material structure interactive design module is an online cloud-based structure display page used to create and display material structures, modify material structures, read structures, and issue structure reading commands.

[0039] A structure data reading module is connected to the material structure interactive design module, and is used to receive a structure reading command issued by the material structure interactive design module, transmit the structure reading command to the material structure storage center through a reading operation, and transmit the structure data required for the reading command to the material structure interactive design module;

[0040] The material structure storage center is connected to the structure data reading module, and is used to receive the structure reading command transmitted by the structure data reading module, and transmit the structure data required by the structure reading command to the structure data reading module;

[0041] A modeling data temporary storage center is connected to the material structure interactive design module and is used to receive the material structure change operation of the material structure interactive design module through the modeling operation temporary data request and store the current operation;

[0042] The final modeling data storage module is connected to the modeling data temporary storage center and is used to receive and store the final change operation.

[0043] Furthermore, the material structure interactive design module includes but is not limited to creating new crystal structure and molecular structure units, adding and deleting atomic units, replacing and modifying atomic types to achieve doping design units, cross-section structure construction units and interface structure construction.

[0044] Furthermore, the material structure interaction design module also includes a structural model export unit, and the export formats include but are not limited to pictures and cif formats.

[0045] Furthermore, the structural data required for the read command includes but is not limited to atomic species, lattice point group information, atomic number, lattice information, atomic coordinates, and atomic charges.

[0046] Furthermore, the material structure storage center stores the structural models designed by users.

[0047] Furthermore, the final modeling data storage module is also used to record and save the real-time modification operations performed by the user on the web page, and transmit the final structure data to the data writing module.

[0048] Specifically, the material structure interactive design module: an online cloud-based structure display page, where users can operate the material structure model through a browser, such as expanding supercells, cutting surfaces, replacing atoms for doping modification, etc., and can also view structural changes in real time;

[0049] Structural data reading module: transmits the user's "structure reading request" command on the web page to the database storage center and helps the user retrieve the structural data in the database so that it can be displayed in the "material structure interaction design module";

[0050] Material structure storage center: a data storage module that saves the structural models designed by users;

[0051] Modeling data temporary storage center: transmits the user's final results of the material structure model to the database storage center;

[0052] Final modeling data storage module: records and saves the real-time changes made by users on the web page, and transfers the final structure data to the data writing module.

[0053] Reference Figure 2 As shown, the present invention discloses a schematic diagram of command flow and data flow of a browser-based material structure interactive visual modeling system.

[0054] Reference Figure 3As shown, the present invention discloses a browser-based material structure interactive visual modeling method, using the above-mentioned browser-based material structure interactive visual modeling system, including the following steps:

[0055] S101 The user enters the material structure interactive design module, and the material structure model is created or displayed in the material structure interactive design module;

[0056] S201 performs a structure reading request operation in the material structure interactive design module, and the structure data reading module receives the structure reading command;

[0057] S301 The structure data reading module transmits the structure reading command to the material structure storage center through a reading operation;

[0058] S401 The material structure storage center receives the structure reading command and transmits the structure data required by the user to the structure data reading module;

[0059] S501 The material data reading module transmits the structural data required by the user to the material structure interactive design module;

[0060] S601 Material structure interactive design module uses the acquired structure data to create or modify the material structure;

[0061] S701 transmits the structure creation or modification operation of the material structure interactive design module to the modeling data temporary storage center through the modeling operation temporary data request;

[0062] S801 After the material structure is created or changed, the modeling data temporary storage center saves the final changed data to the final modeling data storage module through the final modeling data storage request.

[0063] Furthermore, the material structure model in S101 is displayed in 3D, 2D, and zero-dimensional modes in the material structure interactive design module.

[0064] In a specific embodiment, the method is as follows:

[0065] Step 1. Enter the "Material Structure Interaction Design Module". The Material Structure Interaction Design Module is an online visual 3D structure display page. All material structure models are displayed in 3D mode in this module, which can help users understand the structure more intuitively, such as obtaining the point group, lattice constant, bond length, bond angle and other information of the material structure. In this module, the various function buttons displayed on the page can be used to modify the material structure. The functions in the "Material Structure Interaction Design Module" include: creating new crystal structures and molecular structures, adding and deleting atoms, replacing and modifying atomic types to achieve doping design, sectioning, interface structure construction, etc.; for example, metal materials can be designed with doping elements through the "Replace Atom" command in the interface to obtain higher physical properties such as hardness or toughness; and support display control design, such as modifying the material structure to ball-and-stick display, CPK display, point-line display, etc.; the "Material Structure Interaction Design Module" supports the export of structural models as pictures or cif formats;

[0066] Step 2: Perform the "Structure Read Request" operation in the "Material Structure Interaction Design Module". The "Material Structure Interaction Design Module" supports users to create new materials or read from existing structures to modify material structures. When users choose to read the basic structure from the database in the "Material Structure Interaction Design Module", the "Structure Data Reading Module" will implement this command;

[0067] Step 3: The "Material Structure Data Reading Module" transmits the data to the "Material Structure Storage Center" through the "Read Request" operation, including the atomic type, lattice point group information, atomic number, lattice information, atomic coordinates, atomic charge, etc. of the read structure;

[0068] Step 4: After receiving the command, the "Material Structure Storage Center" transmits the user's required data, including atomic type, lattice point group information, atomic number, lattice information, atomic coordinates, atomic charge, etc., to the "Structure Data Reading Module";

[0069] Step 5: The "material data reading module" transmits the structural data required by the user to the "material structure interactive design module";

[0070] Step 6: After obtaining the structural data (lattice information, atomic types, atomic positions, etc.) in the "Material Structure Interactive Design Module", perform material design. For example, operations such as adding or deleting atoms, replacing atoms to implement doping design, cutting surfaces, and building surface structures can be performed to change the material structure.

[0071] Step 7: Transmitting the structural modification operations such as adding or deleting atoms, replacing atoms to implement doping design, cutting surfaces, building surface structures, etc. through the "temporary data request for modeling operations" to the "temporary storage center for modeling data";

[0072] Step 8: After the material structure change is completed, the "modeling data temporary storage center" saves the final changed data to the "final modeling data storage module" through the "final modeling data storage request".

[0073] In a specific embodiment, the user performs doping modeling operations on the alloy material:

[0074] For researchers of alloy materials, pure metals cannot meet certain performance requirements, and pure metals need to be doped and other structural designs. For example, substitutional doping is a commonly used method in material modification research. By replacing one or more sites of one or more elements in the crystal structure, the effects of different elements / different doping concentrations on the physical properties of the material, such as hardness and toughness, are studied. At this time, the user needs to build the structure under the premise of known crystal information. Substitutional doping is a commonly used method in material modification research. By replacing one or more sites of one or more elements in the crystal structure, the effects of different elements / different doping concentrations on the physical properties of the material are studied. The MatCloud+ platform can realize the construction of specified doping concentration models and high-throughput doping models within a certain doping concentration range. Users need to enter the URL http: / / www.matcloudplus.com in the browser, and then enter the "Material Structure Interactive Design Module" in the database.

[0075] For the doping design of metal materials, the "Import from Database" command in the "Material Structure Interaction Design Module" is first used to transmit the "Structure Read Request" to the "Structure Data Read Module". Then, the "Read Request" is used to transfer the unit cell, atom, and other information of the basic material Fe unit cell from the "Material Structure Storage Center" through the "Structure Data Read Module" and finally return to the "Material Structure Interaction Design Module". The "Material Structure Interaction Design Module" will display the obtained structure in 3D, facilitating the user to view and analyze the structure in detail. After that, the user can replace the atoms in the structure in the "Material Structure Interaction Design Module" according to the requirements of the experiment or literature. First, click the "Select" command in the "Material Structure Interaction Design Module" to select the Fe atom to be replaced, and then use the "Modify Atom" command to select the element to replace it to complete the replacement doping operation. The modifications to the structure will be transmitted in real time to the "Modeling Operation Temporary Data Request" to temporarily store the data in the "Modeling Data Temporary Storage Center". After the final atom replacement is completed, the "Modeling Data Temporary Storage Center" writes the final modeling data storage request to the "Final Modeling Data Storage Module" for final storage of the structural data.

[0076] In another specific embodiment, the user performs interface modeling operations on the composite material:

[0077] Composite materials are new materials created by optimizing the combination of different material components using advanced material preparation technologies. Composite materials must consist of two or more components with different chemical and physical properties, combined in a designed form, proportion, and distribution, with distinct interfaces between the components. Composite materials not only maintain the advantages of each component material, but also, through the complementary and interrelated properties of each component, achieve comprehensive performance that cannot be achieved by a single component material. This patented invention allows for the easy construction of a composite material's interface structure model using parameters.

[0078] First, the "Import from Database" command in the "Material Structure Interaction Design Module" is used to transmit a "Structure Read Request" to the "Structure Data Read Module". The "Read Request" is then used to transfer the unit cell, atomic information, and other information of the basic materials used to form the composite material from the "Material Structure Storage Center" via the "Structure Data Read Module" and finally back to the "Material Structure Interaction Design Module". The "Material Structure Interaction Design Module" displays the obtained structure in 3D, facilitating the user to view and analyze the structure in detail. The user can then replace atoms in the structure in the "Material Structure Interaction Design Module" according to experimental or literature requirements. First, in the "Material Structure Interaction Design Module", click "Create" - "Interface Structure" to set relevant parameters of the interface structure, such as component selection, volume change, and vacuum layer size. The content of the present invention is different from traditional interface modeling methods. Only the "Interface Structure" operation is required to complete the construction of the interface structure for constructing composite materials. Modifications to the structure are transmitted in real time to the "Modeling Data Temporary Storage Center" via the "Modeling Operation Temporary Data Request" for temporary data storage. After the final composite material is constructed, the "Modeling Data Temporary Storage Center" writes the final modeling data storage request to the "Final Modeling Data Storage Module" for final storage of the structural data.

[0079] The above description of the disclosed embodiments is intended to enable one skilled in the art to implement or use the present invention. Various modifications to these embodiments will be readily apparent to one skilled in the art, and the general principles defined herein may be implemented in other embodiments without departing from the spirit or scope of the present invention. Therefore, the present invention is not limited to the embodiments shown herein but is intended to conform to the widest scope consistent with the principles and novel features disclosed herein.

Claims

1. A browser-based material structure interactive visualization modeling system, characterized by: include: Material structure interactive design module, structure data reading module, material structure storage center, modeling data temporary storage center and final modeling data storage module; The material structure interactive design module is an online cloud-based structure display page used to create and display material structures, modify material structures, read structures, and issue structure reading commands. A structure data reading module is connected to the material structure interactive design module, and is used to receive a structure reading command issued by the material structure interactive design module, transmit the structure reading command to the material structure storage center through a reading operation, and transmit the structure data required by the structure reading command to the material structure interactive design module; Specifically, the structure data reading module transmits the structure reading request command of the user on the web page to the database storage center and helps the user retrieve the structure data in the database so that it can be displayed in the material structure interaction design module; The material structure storage center is connected to the structure data reading module, and is used to receive the structure reading command transmitted by the structure data reading module, and transmit the structure data required by the structure reading command to the structure data reading module; A modeling data temporary storage center is connected to the material structure interactive design module and is used to receive the material structure change operation of the material structure interactive design module through the modeling operation temporary data request and store the current operation; The final modeling data storage module is connected to the modeling data temporary storage center and is used to receive the final modeling data from the modeling data temporary storage center through the final modeling data storage request and store the current final modeling data; it is also used to record and save the real-time change operations performed by the user on the web page and transmit the final structure data to the data writing module; The material structure storage center module is connected to the final modeling data storage module. The material structure storage center issues a final modeling data storage command to store the final modeling data in the material structure storage center for storage; The material structure interactive design module includes creating new crystal structure and molecular structure units, adding and deleting atomic units, replacing and modifying atomic types to achieve doping design units, cross-section structure construction units and interface structure construction.

2. A browser-based material structure interactive visual modeling system according to claim 1, characterized in that: The material structure interactive design module also includes a structural model export unit, and the export formats include pictures and cif formats.

3. The browser-based material structure interactive visualization modeling system according to claim 1, characterized in that: The structural data required for the read command includes atomic species, lattice point group information, atomic number, lattice information, atomic coordinates, and atomic charges.

4. The browser-based material structure interactive visualization modeling system according to claim 1, characterized in that: The material structure storage center stores the structural models designed by users.

5. A browser-based interactive visualization modeling method for material structure, characterized in that: Utilizing the browser-based material structure interactive visualization modeling system according to any one of claims 1 to 4, comprising the following steps: S101 The user enters the material structure interactive design module, and the material structure model is created or displayed in the material structure interactive design module; S201 performs a structure reading request operation in the material structure interactive design module, and the structure data reading module receives the structure reading command; S301: The structure data reading module transmits the structure reading command to the material structure storage center through a reading operation; S401 The material structure storage center receives a structure reading command and transmits the structure data required by the user to a structure data reading module; S501 The material data reading module transmits the structural data required by the user to the material structure interactive design module; S601 The material structure interactive design module uses the acquired structure data to create or modify the material structure; S701 transmits the structure creation or modification operation of the material structure interactive design module to the modeling data temporary storage center through a modeling operation temporary data request; S801 After the material structure is created or modified, the modeling data temporary storage center saves the final modified data to the final modeling data storage module through the final modeling data storage request; S901 The material structure storage center sends a final modeling data storage read command to the final modeling data storage module, and stores the final modeling data required by the final modeling data read command.

6. The browser-based material structure interactive visualization modeling method according to claim 5, characterized in that: The material structure model in S101 is displayed in 3D, 2D, and 0D modes in the material structure interactive design module.

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