Crystal form generation method, apparatus and computer equipment based on virtual display technology

Abstract

This application relates to a method, apparatus, and computer device for crystal form generation based on virtual display technology. The method includes acquiring atomic trajectories and initial molecular structures related to crystal form generation; displaying the atomic trajectories in a virtual space; collecting parameters from user adjustments to the atomic trajectories; constructing an optimized crystal form force field model based on these parameters; generating an initial crystal form based on the initial molecular structure; importing the initial crystal form into the crystal form force field model to generate sample crystal forms; and screening the sample crystal forms to obtain target crystal forms with a precision threshold. The method transfers the numerous key data adjustments involved in obtaining the target crystal form to the virtual space, allowing users familiar with the basic principles of crystal form generation to participate in the adjustment of atomic trajectories and the selection of initial crystal forms within the virtual space. This allows users' professional, high-precision operations to replace massive, unnecessary machine calculations, thereby shortening the crystal form development cycle and accelerating the development progress.

Description

Technical Field

[0001] This application belongs to the field of software engineering, and in particular relates to a method, apparatus and computer equipment for generating crystal forms based on virtual display technology. Background Technology

[0002] Crystal form design is a high-tech field in the national economy with high technological content, low error tolerance, and high correlation with other industries. It is widely used in cutting-edge technology fields such as drug development, new materials, and new energy, and has broad application prospects and huge potential market demand.

[0003] Traditional crystal form design mainly consists of three steps: crystal form search, ranking, and room temperature stability calculation. Crystal form search relies on computing power, employing algorithms, including artificial intelligence, to search for all possible crystal forms. The second step involves performing physicochemical calculations on all possible crystal forms to determine their thermodynamic stability and then classifying and ranking them. Methods include first-principles calculations, molecular dynamics, and semi-empirical algorithms based on artificial intelligence, such as deep potential analysis. For crystal forms with high stability, researchers will conduct experiments to determine their stability and carry out in-depth studies on their synthesis and pharmacology.

[0004] Traditional crystal form design relies on extensive experimental verification and physicochemical calculations to evaluate and screen crystal forms, which has the drawbacks of long development cycles and slow development progress. Summary of the Invention

[0005] Therefore, it is necessary to provide a crystal form generation method, apparatus, and computer equipment based on virtual display technology to address the above-mentioned technical problems, thereby introducing a large number of professional users to assist in the crystal form generation process through virtual reality technology.

[0006] In a first aspect, this application provides a method for generating crystal forms based on virtual display technology, comprising:

[0007] Collect atomic trajectories and initial molecular structures related to crystal formation;

[0008] The atomic trajectories are displayed in a virtual space, and the parameters that the user adjusts for the atomic trajectories are collected. Based on the parameters, an optimized crystal force field model is constructed.

[0009] An initial crystal form is generated based on the initial molecular structure. The initial crystal form is then imported into the crystal form force field model to generate a sample crystal form. The sample crystal forms are then screened to obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0010] In one embodiment, displaying the atomic trajectory in a virtual space, collecting parameters for user adjustments to the atomic trajectory, and constructing an optimized crystal force field model based on the parameters includes:

[0011] The atomic trajectories are displayed in a virtual space with random orientations;

[0012] Collect process parameters of how the user gradually adjusts the atomic trajectory to the correct geometry;

[0013] An optimized crystal force field model is constructed based on the process parameters.

[0014] In one embodiment, displaying the atomic trajectory in a random orientation within a virtual space includes:

[0015] Based on historical experimental data, generate atomic coordinates corresponding to the atomic trajectories;

[0016] Map the atomic coordinates to the virtual space;

[0017] Based on the mapped coordinate data, the atomic trajectories are displayed in the virtual space with random orientations.

[0018] In one embodiment, the process parameters for collecting the user's gradual adjustment of the atomic trajectory to the correct geometry include:

[0019] Construct the force field matrix corresponding to the atomic trajectory;

[0020] When the user adjusts the geometry of the atomic trajectory, the parameters of the force field matrix are updated according to the variables in the adjustment process;

[0021] Based on the updated force field matrix, process parameters for gradually adjusting the atomic trajectory to the correct direction are determined.

[0022] In one embodiment, the diagonal terms of the force field matrix are the initial force field, and the off-diagonal terms of the initial force field matrix are 0.

[0023] In one embodiment, constructing the optimized crystal force field model based on the process parameters includes:

[0024] Construct an initial crystal form force field model;

[0025] The initial crystal form force field model is adjusted according to the process parameters to obtain the sample crystal form force field model;

[0026] Molecular dynamics simulations were performed on the sample crystal force field model to obtain the accuracy values ​​of the sample crystal force field model;

[0027] The sample crystal force field model with a precision value higher than the force field precision threshold is used as the optimized crystal force field model.

[0028] In one embodiment, the step of generating an initial crystal form based on the initial molecular structure, importing the initial crystal form into the crystal form force field model to generate a sample crystal form, and screening the sample crystal forms to obtain a target crystal form higher than a precision threshold includes:

[0029] Random crystal forms are generated based on the initial molecular structure data;

[0030] The random crystal form is displayed in the virtual space, and the crystal form after the user adjusts the random crystal form is collected as the initial crystal form;

[0031] The initial crystal form is imported into the crystal form force field model to generate a sample crystal form;

[0032] The sample crystal forms are screened to obtain target crystal forms that are higher than the crystal form precision threshold.

[0033] In one embodiment, displaying the random crystal form within the virtual space includes:

[0034] Based on historical experimental data, generate crystal form coordinates corresponding to the random crystal form;

[0035] Map the crystal form coordinates to virtual space;

[0036] Based on the mapped coordinate data, the random crystal form is displayed in the virtual space.

[0037] Secondly, this application also provides a crystal form generation apparatus based on virtual display technology, the apparatus comprising:

[0038] The data acquisition module is used to collect atomic trajectories and initial molecular structures related to crystal formation.

[0039] The force field construction module is used to display the atomic trajectory in a virtual space, collect the parameters that the user adjusts for the atomic trajectory, and construct an optimized crystal force field model based on the parameters.

[0040] The crystal form generation module is used to generate an initial crystal form based on the initial molecular structure, import the initial crystal form into the crystal form force field model to generate a sample crystal form, and screen the sample crystal forms to obtain a target crystal form that is higher than the accuracy threshold.

[0041] Thirdly, this application also provides a computer device. The computer device includes a memory and a processor, the memory storing a computer program, and the processor executing the computer program to perform the following steps:

[0042] Collect atomic trajectories and initial molecular structures related to crystal formation;

[0043] The atomic trajectories are displayed in a virtual space, and the parameters that the user adjusts for the atomic trajectories are collected. Based on the parameters, an optimized crystal force field model is constructed.

[0044] An initial crystal form is generated based on the initial molecular structure. The initial crystal form is then imported into the crystal form force field model to generate a sample crystal form. The sample crystal forms are then screened to obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0045] Fourthly, this application also provides a computer-readable storage medium. The computer-readable storage medium stores a computer program thereon, which, when executed by a processor, performs the following steps:

[0046] Collect atomic trajectories and initial molecular structures related to crystal formation;

[0047] The atomic trajectories are displayed in a virtual space, and the parameters that the user adjusts for the atomic trajectories are collected. Based on the parameters, an optimized crystal force field model is constructed.

[0048] An initial crystal form is generated based on the initial molecular structure. The initial crystal form is then imported into the crystal form force field model to generate a sample crystal form. The sample crystal forms are then screened to obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0049] Fifthly, this application also provides a computer program product. The computer program product includes a computer program that, when executed by a processor, performs the following steps:

[0050] Collect atomic trajectories and initial molecular structures related to crystal formation;

[0051] The atomic trajectories are displayed in a virtual space, and the parameters that the user adjusts for the atomic trajectories are collected. Based on the parameters, an optimized crystal force field model is constructed.

[0052] An initial crystal form is generated based on the initial molecular structure. The initial crystal form is then imported into the crystal form force field model to generate a sample crystal form. The sample crystal forms are then screened to obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0053] The aforementioned crystal form generation method, apparatus, computer equipment, storage medium, and computer program products based on virtual display technology transfer the operations involving the adjustment of a large amount of key data in obtaining the target crystal form to a virtual space. This allows users who understand the basic principles of crystal forms to participate in the adjustment of atomic trajectories and the selection of the initial crystal form in a virtual space. This enables users' professional, high-precision operations to replace massive, unnecessary machine calculations, thereby shortening the crystal form development cycle and accelerating the crystal form development process. Attached Figure Description

[0054] The accompanying drawings, which are included to provide a further understanding of this application and form part of this application, illustrate exemplary embodiments of this application and are used to explain this application, but do not constitute an undue limitation of this application. In the drawings:

[0055] Figure 1 This is an application environment diagram of a crystal form generation method based on virtual display technology in one embodiment;

[0056] Figure 2 This is a flowchart illustrating a crystal form generation method based on virtual display technology in one embodiment;

[0057] Figure 3 This is a simplified flowchart illustrating the process of obtaining the target crystal form in one embodiment;

[0058] Figure 4 This is a structural block diagram of a crystal form generation device based on virtual display technology in one embodiment;

[0059] Figure 5 This is an internal structural diagram of a computer device in one embodiment. Detailed Implementation

[0060] 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 provided in this application without inventive effort are within the scope of protection of this application.

[0061] Obviously, the accompanying drawings described below are merely some examples or embodiments of this application. Those skilled in the art can apply this application to other similar scenarios based on these drawings without any inventive effort. Furthermore, it is understood that although the efforts made in this development process may be complex and lengthy, for those skilled in the art related to the content disclosed in this application, any changes to design, manufacturing, or production based on the technical content disclosed in this application are merely conventional technical means and should not be construed as insufficient disclosure of the content of this application.

[0062] In this application, the reference to "embodiment" means that a specific feature, structure, or characteristic described in connection with an embodiment may be included in at least one embodiment of this application. The appearance of this phrase in various places in the specification does not necessarily refer to the same embodiment, nor is it a separate or alternative embodiment that is mutually exclusive with other embodiments. It will be explicitly and implicitly understood by those skilled in the art that the embodiments described in this application may be combined with other embodiments without conflict.

[0063] Unless otherwise defined, the technical or scientific terms used in this application shall have the ordinary meaning understood by one of ordinary skill in the art to which this application pertains. The terms “a,” “an,” “an,” “the,” and similar words used in this application do not indicate quantity limitation and may indicate singular or plural. The terms “comprising,” “including,” “having,” and any variations thereof used in this application are intended to cover non-exclusive inclusion; for example, a process, method, system, product, or device that includes a series of steps or modules (units) is not limited to the listed steps or units, but may also include steps or units not listed, or may include other steps or units inherent to these processes, methods, products, or devices. The terms “connected,” “linked,” “coupled,” and similar words used in this application are not limited to physical or mechanical connections, but may include electrical connections, whether direct or indirect. “Multiple” used in this application refers to two or more. “And / or” describes the relationship between related objects, indicating that three relationships may exist; for example, “A and / or B” can represent: A alone, A and B simultaneously, and B alone. The character " / " generally indicates that the preceding and following objects are in an "or" relationship. The terms "first," "second," and "third" used in this application are merely to distinguish similar objects and do not represent a specific ordering of the objects.

[0064] The method embodiments provided in this example can be executed on a terminal, computer, or similar computing device. For example, it can run on a terminal. Figure 1 This is a hardware structure block diagram of the terminal for the crystal form generation method based on virtual display technology in this embodiment. For example... Figure 1 As shown, a terminal may include one or more ( Figure 1 Only one is shown in the diagram. A processor 102 and a memory 104 for storing data are also included. The processor 102 may be, but is not limited to, a microprocessor (MCU) or a programmable logic device (FPGA). The terminal may also include a transmission device 106 for communication functions and an input / output device 108. Those skilled in the art will understand that… Figure 1 The structure shown is for illustrative purposes only and does not limit the structure of the terminal described above. For example, the terminal may also include components that are larger than... Figure 1The more or fewer components shown, or having the same Figure 1 The different configurations shown are illustrated.

[0065] The memory 104 can be used to store computer programs, such as application software programs and modules, like the computer program corresponding to the crystal form generation method based on virtual display technology in this embodiment. The processor 102 executes various functional applications and data processing by running the computer programs stored in the memory 104, thereby implementing the above-described method. The memory 104 may include high-speed random access memory, and may also include non-volatile memory, such as one or more magnetic storage devices, flash memory, or other non-volatile solid-state memory. In some instances, the memory 104 may further include memory remotely located relative to the processor 102, and these remote memories can be connected to the terminal via a network. Examples of such networks include, but are not limited to, the Internet, corporate intranets, local area networks, mobile communication networks, and combinations thereof.

[0066] The transmission device 106 is used to receive or send data via a network. This network includes a wireless network provided by the terminal's communication provider.

[0067] This embodiment provides a crystal form generation method based on virtual display technology. Figure 2 This is a flowchart of the crystal form generation method based on virtual display technology in this embodiment, as shown below. Figure 2 As shown, the process includes the following steps:

[0068] Step S20: Collect atomic trajectories and initial molecular structures related to crystal formation.

[0069] The initial molecular structure is the basic unit for generating crystal forms. To construct the desired crystal form, the initial molecular structure needs to be collected in the initial stage. To correctly combine the initial molecular structures to obtain the desired crystal form, a thorough understanding of the atomic trajectories within the initial molecular structure is necessary. Only after fully understanding each atomic trajectory can the combination characteristics between the initial molecular structures be grasped, thus completing the construction of the crystal form.

[0070] Step S40: Display the atomic trajectory in the virtual space, collect the parameters that the user adjusts for the atomic trajectory, and construct an optimized crystal force field model based on the parameters.

[0071] In order to address the shortcomings of existing technologies in terms of the difficulty of crystal form construction, this embodiment combines the emerging concept of virtual reality and extends the necessary steps of "atomic trajectory adjustment" and "crystal force field construction" to the virtual space. By uniting users who have a full understanding of crystal form construction, the complex process of crystal form construction is transformed into a virtual space similar to a multi-user online game mode. Based on the power of the group, the massive amount of data required for crystal form construction is processed to adjust the atomic trajectories, and then the crystal force field model is constructed based on the parameters obtained from the adjustment process.

[0072] Step S60: Generate an initial crystal form based on the initial molecular structure, import the initial crystal form into the crystal form force field model to generate a sample crystal form, screen the sample crystal forms, and obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0073] The crystal form generation process is as follows: initial molecular structure - initial crystal form - sample crystal form - target crystal form. Obtaining the initial crystal form requires the participation of a crystal form force field model, while selecting the target crystal form requires screening based on a crystal form accuracy threshold. Since the initial crystal form is a crucial basis for selecting the sample crystal form, and the number of initial crystal forms is enormous, selecting the initial crystal form also requires user assistance in a virtual space.

[0074] In the aforementioned crystal form generation method based on virtual display technology, the operations involving the adjustment of a large number of key data in obtaining the target crystal form are transferred to virtual space. This allows users who understand the basic principles of crystal forms to participate in the adjustment of atomic trajectories and the selection of the initial crystal form in virtual space. This enables users' professional, high-precision operations to replace massive, unnecessary machine calculations, thereby shortening the crystal form development cycle and accelerating the development progress.

[0075] In one embodiment, the atomic trajectories are displayed in a virtual space, parameters for user adjustments to the atomic trajectories are collected, and an optimized crystal force field model is constructed based on the parameters, i.e., step S40, which includes:

[0076] Step S42: Display the atomic trajectories in a random orientation within the virtual space.

[0077] Step S44: Collect the process parameters of the user gradually adjusting the atomic trajectory to the correct geometry.

[0078] Step S46: Construct an optimized crystal force field model based on process parameters.

[0079] In practice, atomic trajectories record the changes in the positions of all atoms in an atomic system over time during molecular dynamics simulations, presented as a time series. The initial atomic trajectories only contain the position information of each atom at the initial time point.

[0080] The target users of the virtual space used in this embodiment are crystal form design engineers and science enthusiasts who have some understanding of crystal geometry, including chemical bond lengths, average intermolecular distances, hydrogen bond lengths, etc. In an immersive virtual environment, users can easily determine whether these parameters are correct by observing the trajectories of atoms.

[0081] In the initial stage, the collected atomic trajectories are displayed in a virtual space. Since the specific parameters for the final crystal force field model are uncertain, the orientation of the atomic trajectories is random at this point. Next, the system receives adjustments made by each user to the atomic trajectories and extracts the process parameters.

[0082] Taking the water molecule system as an example, hydrogen bonds are a crucial interaction between water molecules. By closely observing the orientation and geometry of these molecules, users can easily identify discrepancies between the current model and the actual model. By adjusting the force field matrix, users can gradually adjust the molecular geometry to match the geometry measured in real experiments, thus optimizing the force field in the process.

[0083] In the water molecule system, besides the common liquid, gas, and hexagonal ice crystals (denoted as Ih), a total of 19 ice crystal forms have been discovered under different temperature and pressure conditions. Previous academic papers proposed molecular dynamics force fields for water that could only simulate the properties of some crystal phases and lacked universality. The force field matrix in this embodiment considers correlations not previously considered in the force field parameters, greatly expanding the depth and breadth of parameter adjustment. Simultaneously, through immersive observation and analysis of different ice crystal systems by the user, the model's transferability is significantly improved. The optimized hydrodynamic field can accurately calculate the physicochemical properties of liquid water at different temperatures (density, melting and boiling points, diffusion coefficients, dielectric constants, etc.), as well as the phase diagrams and densities of corresponding ice crystal forms. Based on this force field, users can also design and explore new ice crystal forms.

[0084] In one embodiment, the atomic trajectories are displayed in a virtual space with random orientations, i.e., step S42, which includes:

[0085] Step S422: Generate atomic coordinates within the corresponding atomic trajectory based on historical experimental data.

[0086] Step S424: Map the atomic coordinates to the virtual space.

[0087] Step S426: Based on the mapped coordinate data, display the atomic trajectories in the virtual space with random orientations.

[0088] In practice, since the collected atomic trajectories exist in the physical world but need to be displayed in the virtual space, it is necessary to map the atomic coordinates within the atomic trajectories in the physical world to the virtual space based on coordinate mapping. This completes the connection between physical reality and virtual space, enabling the display of atomic trajectories in the virtual space, which can then be adjusted by the user.

[0089] In one embodiment, collecting process parameters of the user progressively adjusting the atomic trajectory to the correct geometry, i.e., step S44, includes:

[0090] Step S442: Construct the force field matrix corresponding to the atomic trajectory.

[0091] Step S444: When the user adjusts the geometry of the atomic trajectory, the parameters of the force field matrix are updated according to the variables in the adjustment process.

[0092] Step S446: Based on the updated force field matrix, determine the process parameters for progressively adjusting the atomic trajectories to the correct geometry.

[0093] In practice, the process parameters involved in adjusting the atomic trajectory can be constructed into a force field matrix. Each change in angle and spatial vector during the user's adjustment of the atomic trajectory updates the elements in the force field matrix. The final force field matrix, corresponding to the direction and position where the atomic trajectory can be adjusted to construct the crystal form, contains the process parameters for constructing the crystal form force field in subsequent steps.

[0094] In step S446, the diagonal terms of the force field matrix represent the initial force field, and the off-diagonal terms of the initial force field matrix are 0.

[0095] In one embodiment, constructing an optimized crystal force field model based on process parameters, i.e., step S46, includes:

[0096] Step S462: Construct the initial crystal force field model.

[0097] Step S464: Adjust the initial crystal force field model according to the process parameters to obtain the sample crystal force field model.

[0098] Step S466: Perform molecular dynamics simulation on the sample crystal force field model to obtain the accuracy value of the sample crystal force field model.

[0099] Step S468: The sample crystal force field model with an accuracy value higher than the force field accuracy threshold is used as the optimized crystal force field model.

[0100] In implementation, the initial crystal form force field model is adjusted based on the process parameters obtained in the previous step to obtain the sample crystal form force field model. Then, molecular dynamics simulations are performed on the obtained sample crystal form force field model to obtain its accuracy values. Finally, based on a preset force field accuracy threshold, an optimized crystal form force field model that meets the requirements is selected for the final crystal form construction.

[0101] In one embodiment, an initial crystal form is generated based on the initial molecular structure, the initial crystal form is imported into a crystal form force field model to generate a sample crystal form, and the sample crystal forms are screened to obtain a target crystal form that is higher than the accuracy threshold, i.e., step S60, includes:

[0102] Step S62: Generate random crystal forms based on the initial molecular structure data.

[0103] Step S64: Display the random crystal form in the virtual space and collect the crystal form after the user adjusts the random crystal form as the initial crystal form.

[0104] Step S66: Import the initial crystal form into the crystal force field model to generate the sample crystal form.

[0105] Step S68: Screen the sample crystal forms to obtain target crystal forms that are higher than the crystal form precision threshold.

[0106] In practice, similar to the steps described above, the random crystal form also needs to be mapped to the virtual space to establish a connection between the physical reality and the virtual space. The random crystal form is then displayed in the virtual space, allowing users to make adjustments.

[0107] The random crystal form has a random position and angle in virtual space. Users need to adjust the random crystal form based on their professional knowledge to obtain an initial crystal form used to generate a sample crystal form with correct physicochemical properties. After obtaining the initial crystal form, it is imported into the constructed crystal form force field model for simulation to obtain the sample crystal form. Finally, the target crystal form that meets the requirements is selected based on the crystal form accuracy threshold. The simplified process of obtaining the target crystal form is as follows: Figure 3 As shown.

[0108] In one embodiment, displaying random crystal forms in virtual space includes:

[0109] Step S642: Generate crystal form coordinates for the corresponding random crystal form based on historical experimental data.

[0110] Step S644: Map the crystal form coordinates to the virtual space.

[0111] Step S646: Based on the mapped coordinate data, display the random crystal form in the virtual space.

[0112] In practice, the process of displaying random crystal forms based on coordinate mapping is similar to the aforementioned process of processing atomic trajectories, and will not be repeated here.

[0113] For example, there are already commercially available 2D software applications that use games for scientific research, such as the protein folding game software Foldit. With the help of virtual reality devices, users can observe and analyze crystal structures in more detail, thereby gaining a more comprehensive and profound understanding of crystal forms. This helps them to have more theoretical basis for crystal form design rather than relying on mere imagination, thus narrowing the scope of crystal form search and design and improving search and design efficiency.

[0114] In this embodiment, the operations involving the adjustment of a large amount of key data in obtaining the target crystal form are transferred to a virtual space. This allows users who understand the basic principles of crystal forms to participate in the adjustment of atomic trajectories and the selection of the initial crystal form in a virtual space. This allows the user's professional, high-precision operations to replace massive, unnecessary machine calculations, thereby shortening the crystal form development cycle and accelerating the development progress.

[0115] It should be understood that although the steps in the flowcharts of the embodiments described above are shown sequentially according to the arrows, these steps are not necessarily executed in the order indicated by the arrows. Unless explicitly stated herein, there is no strict order restriction on the execution of these steps, and they can be executed in other orders. Moreover, at least some steps in the flowcharts of the embodiments described above may include multiple steps or multiple stages. These steps or stages are not necessarily completed at the same time, but can be executed at different times. The execution order of these steps or stages is not necessarily sequential, but can be performed alternately or in turn with other steps or at least some of the steps or stages of other steps.

[0116] Based on the same inventive concept, this embodiment also provides a crystal form generation device based on virtual display technology. This system is used to implement the above embodiments and preferred embodiments, and details already described will not be repeated. The terms "module," "unit," "subunit," etc., used below can refer to combinations of software and / or hardware that achieve a predetermined function. Although the system described in the following embodiments is preferably implemented in software, hardware implementation, or a combination of software and hardware, is also possible and contemplated.

[0117] In one embodiment, such as Figure 4 As shown, a crystal form generation device 70 based on virtual display technology is provided, including: a data acquisition module 72, a force field construction module 74, and a crystal form generation module 76, wherein:

[0118] The data acquisition module 72 is used to acquire atomic trajectories and initial molecular structures related to crystal formation.

[0119] The initial molecular structure is the basic unit for generating crystal forms. To construct the desired crystal form, the initial molecular structure needs to be collected in the initial stage. To correctly combine the initial molecular structures to obtain the desired crystal form, a thorough understanding of the atomic trajectories within the initial molecular structure is necessary. Only after fully understanding each atomic trajectory can the combination characteristics between the initial molecular structures be grasped, thus completing the construction of the crystal form.

[0120] The force field construction module 74 is used to display the atomic trajectory in a virtual space, collect the parameters that the user adjusts for the atomic trajectory, and construct an optimized crystal force field model based on the parameters.

[0121] In order to address the shortcomings of existing technologies in terms of the difficulty of crystal form construction, this embodiment combines the emerging concept of virtual reality and extends the necessary steps of "atomic trajectory adjustment" and "crystal force field construction" to the virtual space. By uniting users who have a full understanding of crystal form construction, the complex process of crystal form construction is transformed into a virtual space similar to a multi-user online game mode. Based on the power of the group, the massive amount of data required for crystal form construction is processed to adjust the atomic trajectories, and then the crystal force field model is constructed based on the parameters obtained from the adjustment process.

[0122] The crystal form generation module 76 is used to generate an initial crystal form based on the initial molecular structure, import the initial crystal form into the crystal form force field model to generate a sample crystal form, and screen the sample crystal form to obtain a target crystal form that is higher than the accuracy threshold.

[0123] The crystal form generation process is as follows: initial molecular structure - initial crystal form - sample crystal form - target crystal form. Obtaining the initial crystal form requires the participation of a crystal form force field model, while selecting the target crystal form requires screening based on a crystal form accuracy threshold. Since the initial crystal form is a crucial basis for selecting the sample crystal form, and the number of initial crystal forms is enormous, selecting the initial crystal form also requires user assistance in a virtual space.

[0124] The aforementioned crystal form generation device based on virtual display technology transfers the numerous key data adjustments involved in obtaining the target crystal form to a virtual space. This allows users familiar with the basic principles of crystal form generation to participate in the adjustment of atomic trajectories and the selection of the initial crystal form within the virtual space. This enables users' professional, high-precision operations to replace massive, unnecessary machine calculations, thereby shortening the crystal form development cycle and accelerating the development process.

[0125] Each module in the aforementioned crystal formation device based on virtual display technology can be implemented entirely or partially through software, hardware, or a combination thereof. These modules can be embedded in or independent of the processor in a computer device in hardware form, or stored in the memory of a computer device in software form, so that the processor can call and execute the operations corresponding to each module.

[0126] In one embodiment, a computer device is provided, which may be a server, and its internal structure diagram may be as follows: Figure 5 As shown, the computer device includes a processor, memory, and a network interface connected via a system bus. The processor provides computational and control capabilities. The memory includes non-volatile storage media and internal memory. The non-volatile storage media stores the operating system, computer programs, and a database. The internal memory provides an environment for the operation of the operating system and computer programs in the non-volatile storage media. The database stores relevant data during the target crystal formation process. The network interface communicates with external terminals via a network connection. When executed by the processor, the computer program implements a crystal formation method based on virtual display technology.

[0127] Those skilled in the art will understand that Figure 5 The structure shown is merely a block diagram of a portion of the structure related to the present application and does not constitute a limitation on the computer device to which the present application is applied. Specific computer devices may include more or fewer components than those shown in the figure, or combine certain components, or have different component arrangements.

[0128] In one embodiment, a computer device is provided, including a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to perform the following steps:

[0129] Step S20: Collect atomic trajectories and initial molecular structures related to crystal formation.

[0130] Step S40: Display the atomic trajectory in the virtual space, collect the parameters that the user adjusts for the atomic trajectory, and construct an optimized crystal force field model based on the parameters.

[0131] Step S60: Generate an initial crystal form based on the initial molecular structure, import the initial crystal form into the crystal form force field model to generate a sample crystal form, screen the sample crystal forms, and obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0132] In one embodiment, a computer-readable storage medium is provided having a computer program stored thereon, the computer program performing the following steps when executed by a processor:

[0133] Step S20: Collect atomic trajectories and initial molecular structures related to crystal formation.

[0134] Step S40: Display the atomic trajectory in the virtual space, collect the parameters that the user adjusts for the atomic trajectory, and construct an optimized crystal force field model based on the parameters.

[0135] Step S60: Generate an initial crystal form based on the initial molecular structure, import the initial crystal form into the crystal form force field model to generate a sample crystal form, screen the sample crystal forms, and obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0136] In one embodiment, a computer program product is provided, including a computer program that, when executed by a processor, performs the following steps:

[0137] Step S20: Collect atomic trajectories and initial molecular structures related to crystal formation.

[0138] Step S40: Display the atomic trajectory in the virtual space, collect the parameters that the user adjusts for the atomic trajectory, and construct an optimized crystal force field model based on the parameters.

[0139] Step S60: Generate an initial crystal form based on the initial molecular structure, import the initial crystal form into the crystal form force field model to generate a sample crystal form, screen the sample crystal forms, and obtain a target crystal form that is higher than the crystal form accuracy threshold.

[0140] It should be noted that the user information (including but not limited to user device information, user personal information, etc.) and data (including but not limited to data used for analysis, data stored, data displayed, etc.) involved in this application are all information and data authorized by the user or fully authorized by all parties.

[0141] Those skilled in the art will understand that all or part of the processes in the methods of the above embodiments can be implemented by a computer program instructing related hardware. The computer program can be stored in a non-volatile computer-readable storage medium, and when executed, it can include the processes of the embodiments of the above methods. Any references to memory, databases, or other media used in the embodiments provided in this application can include at least one of non-volatile and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory, optical memory, high-density embedded non-volatile memory, resistive random access memory (ReRAM), magnetic random access memory (MRAM), ferroelectric random access memory (FRAM), phase change memory (PCM), graphene memory, etc. Volatile memory can include random access memory (RAM) or external cache memory, etc. By way of illustration and not limitation, RAM can take many forms, such as Static Random Access Memory (SRAM) or Dynamic Random Access Memory (DRAM). The databases involved in the embodiments provided in this application may include at least one type of relational database and non-relational database. Non-relational databases may include, but are not limited to, blockchain-based distributed databases. The processors involved in the embodiments provided in this application may be general-purpose processors, central processing units, graphics processing units, digital signal processors, programmable logic devices, quantum computing-based data processing logic devices, etc., and are not limited to these.

[0142] The technical features of the above embodiments can be combined in any way. For the sake of brevity, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0143] The embodiments described above are merely illustrative of several implementation methods of this application, and while the descriptions are specific and detailed, they should not be construed as limiting the scope of this patent application. It should be noted that those skilled in the art can make various modifications and improvements without departing from the concept of this application, and these all fall within the protection scope of this application. Therefore, the protection scope of this application should be determined by the appended claims.

Claims

1. A method for generating crystal forms based on virtual display technology, characterized in that, The crystal form generation method includes: Collect atomic trajectories and initial molecular structures related to crystal formation; The atomic trajectories are displayed in a virtual space, and the parameters that the user adjusts for the atomic trajectories are collected. Based on the parameters, an optimized crystal force field model is constructed. An initial crystal form is generated based on the initial molecular structure. The initial crystal form is then imported into the crystal form force field model to generate a sample crystal form. The sample crystal forms are then screened to obtain a target crystal form that is higher than the crystal form accuracy threshold. The atomic trajectories are displayed in a virtual space, and parameters adjusted by the user on the atomic trajectories are collected. Based on these parameters, an optimized crystal force field model is constructed, including: The atomic trajectories are displayed in a virtual space with random orientations; Construct the force field matrix corresponding to the atomic trajectory; When the user adjusts the geometry of the atomic trajectory, the parameters of the force field matrix are updated according to the variables in the adjustment process; Based on the updated force field matrix, process parameters for gradually adjusting the atomic trajectory to the correct geometry are determined. An optimized crystal force field model is constructed based on the process parameters.

2. The crystal form generation method based on virtual display technology according to claim 1, characterized in that, The step of displaying the atomic trajectories in a virtual space with random orientation includes: Based on historical experimental data, generate atomic coordinates corresponding to the atomic trajectories; Map the atomic coordinates to the virtual space; Based on the mapped coordinate data, the atomic trajectories are displayed in the virtual space with random orientations.

3. The crystal form generation method based on virtual display technology according to claim 1, characterized in that, The diagonal terms of the force field matrix represent the initial force field, and the off-diagonal terms of the initial force field matrix are 0.

4. The crystal form generation method based on virtual display technology according to claim 1, characterized in that, The construction of the optimized crystal force field model based on the process parameters includes: Construct an initial crystal form force field model; The initial crystal form force field model is adjusted according to the process parameters to obtain the sample crystal form force field model; Molecular dynamics simulations were performed on the sample crystal force field model to obtain the accuracy values ​​of the sample crystal force field model; The sample crystal force field model with a precision value higher than the force field precision threshold is used as the optimized crystal force field model.

5. The crystal form generation method based on virtual display technology according to claim 1, characterized in that, The process of generating an initial crystal form based on the initial molecular structure, importing the initial crystal form into the crystal form force field model to generate a sample crystal form, and screening the sample crystal forms to obtain a target crystal form with a precision threshold includes: Random crystal forms are generated based on the initial molecular structure data; The random crystal form is displayed in the virtual space, and the crystal form after the user adjusts the random crystal form is collected as the initial crystal form; The initial crystal form is imported into the crystal form force field model to generate a sample crystal form; The sample crystal forms are screened to obtain target crystal forms that are higher than the crystal form precision threshold.

6. The crystal form generation method based on virtual display technology according to claim 5, characterized in that, The step of displaying the random crystal form in the virtual space includes: Based on historical experimental data, generate crystal form coordinates corresponding to the random crystal form; Map the crystal form coordinates to virtual space; Based on the mapped coordinate data, the random crystal form is displayed in the virtual space.

7. A crystal form generation device based on virtual display technology, characterized in that, The device includes: The data acquisition module is used to collect atomic trajectories and initial molecular structures related to crystal formation. The force field construction module is used to display the atomic trajectory in a virtual space, collect the parameters that the user adjusts for the atomic trajectory, and construct an optimized crystal force field model based on the parameters. The crystal form generation module is used to generate an initial crystal form based on the initial molecular structure, import the initial crystal form into the crystal form force field model to generate a sample crystal form, and screen the sample crystal forms to obtain a target crystal form with a higher accuracy threshold. The force field construction module is also used to display the atomic trajectory in a virtual space with random orientation; construct a force field matrix corresponding to the atomic trajectory; update the parameters of the force field matrix according to the variables of the adjustment process when the user adjusts the geometry of the atomic trajectory; determine the process parameters for gradually adjusting the atomic trajectory to the correct geometry based on the updated force field matrix; and construct an optimized crystal force field model based on the process parameters.

8. A computer device comprising a memory and a processor, wherein the memory stores a computer program, characterized in that, When the processor executes the computer program, it implements the steps of the crystal form generation method based on virtual display technology as described in any one of claims 1 to 6.

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