Search Method for Crystal Twinning Path, Twinning Judgment Method and Device

Abstract

The present application discloses a method for searching a crystal transformation path, a method for judging crystal transformation, and a device. The method includes: converting a first crystal structure and a second crystal structure of the same substance into a target space group; obtaining at least one matching relationship between all molecules in the first crystal structure and all molecules in the second crystal structure under the target crystal space group; determining a low-energy path between the first crystal structure and the second crystal structure under at least one of the matching relationships; and determining the low-energy path as the crystal transformation path between the first crystal structure and the second crystal structure. By the above method, the present application can efficiently search for the crystal transformation path and improve the efficiency of judging whether a phase change can occur between different crystal forms of an organic compound.

Description

Technical Field

[0001] This application relates to the technical field of organic chemistry, and particularly relates to a method for searching a crystal polymorph conversion path, a method and device for judging polymorph conversion. Background Art

[0002] Phase transitions may occur between different crystal polymorphs of organic compounds. How to judge whether a phase transition can occur by non-experimental means is a complex problem. The current judgment method is to use NEB (Nudged Elastic Band) to calculate the minimum energy path (MEP) of polymorph conversion, so as to obtain the reaction energy barrier, and then calculate the polymorph conversion rate according to the transition state theory. Among them, it mainly relies on people to manually find the initial polymorph conversion path required by the NEB method based on knowledge. This manual search method has a high failure rate and low efficiency, resulting in a low efficiency in judging whether a phase transition may occur between different crystal polymorphs. Summary of the Invention

[0003] The main technical problem to be solved by this application is to provide a method for searching a crystal polymorph conversion path, a method and device for judging polymorph conversion, which can efficiently search the polymorph conversion path and improve the efficiency of judging whether a phase transition can occur between different crystal polymorphs.

[0004] To solve the above technical problem, one technical solution adopted by this application is: to provide a method for searching a crystal polymorph conversion path, including: converting the first crystal structure and the second crystal structure of the same substance into a target crystal space group; obtaining at least one matching relationship between all molecules in the first crystal structure and all molecules in the second crystal structure under the target crystal space group; determining a low-energy path between the first crystal structure and the second crystal structure under at least one of the matching relationships; and determining the low-energy path as the polymorph conversion path between the first crystal structure and the second crystal structure.

[0005] To solve the above technical problem, another technical solution adopted by this application is: to provide a method for judging polymorph conversion, and judge whether a phase transition can occur between different crystal polymorphs of an organic compound by using the polymorph conversion path obtained by the method for searching a crystal polymorph conversion path in the above embodiment.

[0006] To solve the above technical problems, another technical solution adopted in this application is: to provide a search device for the crystal transformation path, including: a first processing module, configured to convert the first crystal structure and the second crystal structure of the same substance into the target crystal space group; an acquisition module, configured to acquire at least one matching relationship between all molecules in the first crystal structure and all molecules in the second crystal structure under the target crystal space group; a second processing module, configured to determine the low-energy path between the first crystal structure and the second crystal structure under at least one of the matching relationships; a third processing module, configured to determine the low-energy path as the transformation path between the first crystal structure and the second crystal structure.

[0007] To solve the above technical problems, another technical solution adopted in this application is: to provide an electronic device, including a memory and a processor coupled to each other, wherein program instructions are stored in the memory, and the processor is configured to execute the program instructions to implement the search method for the crystal transformation path or the crystal transformation judgment method in any of the above embodiments.

[0008] To solve the above technical solution, another technical solution adopted in this application is: to provide a storage device storing program instructions that can be run by a processor, and the program instructions are used to implement the search method for the crystal transformation path or the crystal transformation judgment method in any of the above embodiments.

[0009] The beneficial effect of this application is: different from the prior art, this application proposes a search method for the crystal transformation path, a crystal transformation judgment method and a device, which can efficiently search for the crystal transformation path by automatically finding the transformation path between any two crystal forms of an organic compound, and improve the efficiency of judging whether a phase change can occur between different crystal forms of an organic compound. Description of the Drawings

[0010] To more clearly illustrate the technical solutions in the embodiments of this application, the following will briefly introduce the drawings required for the description of the embodiments. Obviously, the following drawings are only some embodiments of this application. For those of ordinary skill in the art, without creative efforts, other drawings can be obtained based on these drawings. Among them:

[0011] Figure 1 is a schematic flowchart of an embodiment of the search method for the crystal transformation path of this application;

[0012] Figure 2 is Figure 1 a schematic flowchart of an embodiment of step S102 in

[0013] Figure 3It is a CIF file diagram of crystal structure Y04 in an embodiment of the crystal rotation path search method, rotation judgment method and device of the present application;

[0014] Figure 4 It is a CIF file diagram of crystal structure YT04 in an embodiment of the crystal rotation path search method, rotation judgment method and device of the present application;

[0015] Figure 5 It is the optimal rotation path diagram in an embodiment of the crystal rotation path search method, rotation judgment method and device of the present application;

[0016] Figure 6 It is a schematic diagram of the frame structure of an embodiment of the crystal rotation path search device of the present application;

[0017] Figure 7 It is a schematic diagram of the structure of an embodiment of the electronic device of the present application;

[0018] Figure 8 It is a schematic diagram of the structure of an embodiment of the storage device of the present application. Specific embodiments

[0019] Next, the technical solutions in the embodiments of the present application will be clearly and completely described in conjunction with the accompanying drawings in the embodiments of the present application. Obviously, the described embodiments are only a part of the embodiments of the present application, rather than all the embodiments. All other embodiments obtained by those of ordinary skill in the art based on the embodiments of the present application without creative efforts shall fall within the protection scope of the present application.

[0020] Refer to Figure 1 , Figure 1 It is a schematic flowchart of an embodiment of the crystal rotation path search method of the present application. The method includes:

[0021] S101: Convert the first crystal structure and the second crystal structure of the same substance to the target crystal space group.

[0022] Specifically, in this embodiment, the specific implementation process of the above step S101 may include: Since an organic compound has multiple different crystal forms, take two of them as the first crystal form and the second crystal form, and judge whether a phase change may occur between the first crystal form and the second crystal form, where the first crystal structure and the second crystal structure are the crystal structures corresponding to the above first crystal form and the second crystal form.

[0023] Further, after expanding the asymmetric units in the first crystal structure and the second crystal structure of the same substance according to symmetry operations, they are uniformly transformed into the target crystal space group. Specifically, the target crystal space group includes the P1 space group. For example, before uniformly transforming the first crystal structure and the second crystal structure into the target crystal space group, the first crystal structure and the second crystal structure may belong to any one of the 230 crystal space groups. Uniformly transforming the first crystal structure and the second crystal structure into the target crystal space group P1 is helpful for the unified processing of the first crystal structure and the second crystal structure, and the P1 space group has particularity, that is, the molecules in the crystal under the P1 space group will not change the crystal structure when translated along the lattice, which is helpful for performing step S103.

[0024] S102: Obtain at least one matching relationship between all the molecules in the first crystal structure and all the molecules in the second crystal structure under the target crystal space group.

[0025] Before implementing the above step S102, it also includes: judging whether the number of molecules in a single unit cell of the first crystal structure is the same as the number of molecules in a single unit cell of the second crystal structure; if they are different, then through the cell expansion operation, the number of molecules in a single unit cell of the first crystal structure is made the same as the number of molecules in a single unit cell of the second crystal structure to obtain the first crystal structure and the second crystal structure with the same number of molecules in a single unit cell. This cell expansion method is helpful for obtaining the matching relationship between the molecules in the first crystal structure and the molecules in the second crystal structure. Optionally, the cell expansion operation can be completed by VESTA (Visualization for Electronic and Structural Analysis) software, or can also be completed by P4VASP software.

[0026] Please refer to Figure 2 , Figure 2 which is a schematic flowchart of an implementation manner of the above step S102. The method includes:

[0027] S201: Obtain the rotation-translation matrix R.

[0028] The specific implementation process of the above step S201 can be as follows: determining a first main molecule from the first crystal structure and determining a second main molecule matching the first main molecule from the second crystal structure. There is a corresponding rotation and translation matrix between the first main molecule and the second main molecule, and after the first main molecule passes through this rotation and translation matrix, the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule is greater than a first preset threshold. The linear interpolation path between the first main molecule and the second main molecule can represent the conversion path between the first main molecule and the second main molecule, that is, the path obtained by linearly interpolating the coordinates of the two main molecules. Specifically, a rotation and translation matrix R can be obtained through the Kabsch algorithm, and this rotation and translation matrix R is applied to the first crystal structure so that the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule is greater than the first preset threshold Dlim. The above first preset threshold Dlim can be obtained through estimation or can be obtained by backtracking from the results of multiple tests. Obtaining the rotation and translation matrix R through this step helps to execute step S202 and step S203.

[0029] Specifically, the specific process of determining the first main molecule from the first crystal structure and the second main molecule matching the first main molecule from the second crystal structure in step S201 includes: selecting a molecule from the first crystal structure as the first main molecule and selecting a molecule from the second crystal structure as the second main molecule. Specifically, the above steps can be to arbitrarily select a molecule from the first crystal structure as the first main molecule and arbitrarily select a molecule from the second crystal structure as the second main molecule, or to select the most representative molecule from the first crystal structure as the first main molecule and select the most representative molecule from the second crystal structure as the second main molecule according to the structural characteristics of the crystal. For example, the most representative molecule can be the molecule at the geometric center position of the crystal structure. Obtain the rotation and translation matrix between the first main molecule and the second main molecule, and use this rotation and translation matrix as the candidate rotation and translation matrix. Determine whether the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule is greater than the first preset threshold Dlim after the first main molecule passes through the candidate rotation and translation matrix. If so, it is determined that the first main molecule and the second main molecule match successfully, and the above candidate rotation and translation matrix is used as the rotation and translation matrix R; if not, select another molecule from the first crystal structure as the first main molecule and / or select another molecule from the second crystal structure as the second main molecule, and return to the step of obtaining the rotation and translation matrix between the first main molecule and the second main molecule until all molecule pairs in the first crystal structure and the second crystal structure are traversed. Specifically, the above steps can be to arbitrarily select another molecule from the first crystal structure as the first main molecule and / or arbitrarily select another molecule from the second crystal structure as the second main molecule, or to preferentially select a more representative molecule from the first crystal structure as the first main molecule and / or preferentially select a more representative molecule from the second crystal structure as the second main molecule. This step helps to obtain the rotation and translation matrix R by determining the first main molecule from the first crystal structure and the second main molecule from the second crystal structure. Among them, the distance between the above two atoms can be obtained by the RMSD (Root Mean Squared Distance) method, that is, by taking the root of the average of the sum of the squares of the spatial distances between atoms.

[0030] Furthermore, if the rotation and translation matrix R cannot be obtained after traversing all molecule pairs in the first crystal structure and the second crystal structure such that the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule is greater than the first preset threshold Dlim after the rotation and translation matrix R acts, the search for the crystal rotation path ends, and the low-energy path and its corresponding first crystal structure and second crystal structure are not output. At this time, the search for the crystal rotation path fails.

[0031] S202: Apply the rotation and translation matrix R to the first crystal structure.

[0032] The specific implementation process of the above step S202 includes: transforming the first crystal structure by using the rotation and translation matrix related to the first main molecule and the second main molecule, that is, multiplying the rotation and translation matrix R obtained in the above step S201 by the Cartesian coordinates of the first crystal structure to obtain the transformed first crystal structure, which helps to execute step S203.

[0033] S203: Obtain at least one matching relationship between all the molecules in the first crystal structure and all the molecules in the second crystal structure.

[0034] The specific implementation process of the above step S203 includes: for each first remaining molecule in the transformed first crystal structure, obtaining a second remaining molecule that matches the above first remaining molecule from the second crystal structure; among them, the distance between any two atoms on the linear interpolation path between the first remaining molecule and the second remaining molecule that match each other after passing through the above rotation and translation matrix R is greater than the first preset threshold. The linear interpolation path between the first remaining molecule and the second remaining molecule can represent the conversion path between the first remaining molecule and the second remaining molecule. Specifically, after the first crystal structure is acted on by the rotation and translation matrix R, any molecule is selected from the remaining molecules in the first crystal structure except the first main molecule as the first remaining molecule, and any molecule is selected from the remaining molecules in the second crystal structure except the first main molecule as the second remaining molecule, and the first remaining molecule is matched with the second remaining molecule to obtain several molecular groups, that is, two mutually matching molecules in the first crystal structure and the second crystal structure form a molecular group. According to these molecular groups, if the distance between any two atoms on the linear interpolation path between the first remaining molecule and the second remaining molecule is greater than the first preset threshold Dlim, then it is considered that this molecular group is a matching relationship that meets the requirements. Through this step, at least one matching relationship can be obtained, and based on this matching relationship, the low-energy path between the first crystal structure and the second crystal structure can be found.

[0035] S103: Determine the low-energy path between the first crystal structure and the second crystal structure under at least one matching relationship, and determine the low-energy path as the transformation path between the first crystal structure and the second crystal structure.

[0036] The specific implementation process of the above step S103 includes: according to at least one matching relationship obtained in the above step S203, there is a low-energy path between the first crystal structure and the second crystal structure. For each matching relationship, obtain the lattice vector between two molecules within the molecular group, and translate all the molecules in the first crystal structure along the lattice vector, so that the distance between any two atoms on the linear interpolation path formed by all the molecules between the first crystal structure and the second crystal structure is maximized. Specifically, by translating all the molecules in the first crystal structure along the lattice vector by an integer multiple, adjust the positions of all the molecules in the first crystal structure so that the minimum atomic distance on the linear interpolation path formed by any molecule in the first crystal structure and any molecule in the second crystal structure is maximized. Then determine whether the distance between any two atoms is greater than a second preset threshold, which can be obtained by estimation or by back-calculation from the results of multiple tests; if so, take the above linear interpolation path as the low-energy path, and the crystal polymorph transformation path search is successful. Determine the low-energy path as the polymorph transformation path between the first crystal structure and the second crystal structure, and output the CIF file of the polymorph transformation path and the CIF files of the first crystal structure and the second crystal structure, achieving the purpose of automatically searching for the polymorph transformation path between different crystal forms.

[0037] In the above embodiment, the method for searching the crystal polymorph transformation path proposed by the present application realizes the efficient search for the crystal polymorph transformation path by automatically finding the polymorph transformation path between any two crystal forms of an organic compound.

[0038] The present invention also proposes a crystal polymorph transformation judgment method, which uses the low-energy path obtained by the method for searching the crystal polymorph transformation path proposed by the present application to judge whether a phase change can occur between different crystal forms of an organic compound. Specifically, this method takes the above low-energy path as the initial polymorph transformation path, calculates the minimum energy path (MEP) of crystal polymorph transformation by NEB (Nudged Elastic Band), thereby obtaining the reaction energy barrier, and calculates the polymorph transformation rate according to the transition state theory, and judges whether a phase change can occur between different crystal forms from this polymorph transformation rate.

[0039] In the above embodiment, the low-energy path obtained by using the method for searching the crystal polymorph transformation path proposed by the present application can efficiently realize the judgment of whether a phase change can occur between different crystal forms.

[0040] For example, ROY is an organic molecule with complex optical and chemical properties. This organic molecule has distinct polymorphic characteristics, and 13 crystal structures have been obtained through experiments. Among them, the crystal structure Y04 of this organic molecule has been verified to be able to transform into the crystal structure YT04 at room temperature. Therefore, the search method and transformation judgment method for crystal transformation paths proposed in the present invention can be used to find the transformation path between the crystal structure Y04 and the crystal structure YT04, and calculate this transformation process. The process includes:

[0041] A: Please refer to Figure 3 and Figure 4 , Figure 3 which are CIF file diagrams of the crystal structure Y04, Figure 4 and

[0042] which are CIF file diagrams of the crystal structure YT04. First, take the crystal structure Y04 as the first crystal structure, the crystal structure YT04 as the second crystal structure, and use the CIF files of the first crystal structure and the second crystal structure as inputs. Then, unify these two crystal structures into the P1 space group;

[0043] B: Use the cell expansion method to make the number of molecules in a single unit cell in the first crystal structure and the second crystal structure the same.

[0044] C: Determine the first main molecule from the first crystal structure and the second main molecule that matches the first main molecule from the second crystal structure. Among them, the first main molecule and the second main molecule have a corresponding rotation and translation matrix R. After the first main molecule passes through this rotation and translation matrix R, the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule is greater than the first preset threshold.

[0045] D: Apply the rotation and translation matrix R determined in step C above to the first crystal structure, and then match the other molecules except the main molecules in the first crystal structure and the second crystal structure. The matching relationship where the distance between any two atoms on the linear interpolation path between the matching molecules is greater than the first preset threshold is the matching relationship scheme. Figure 5 shown as follows Figure 5 which is the optimal crystal transformation path diagram between the first crystal structure and the second crystal structure. And use this path as the input file for the NEB calculation method to calculate the crystal transformation energy barrier value between the first crystal structure and the second crystal structure. According to this crystal transformation energy barrier value, the crystal transformation rate between the first crystal structure and the second crystal structure can be calculated to study the crystal transformation process between the crystal structure Y04 and the crystal structure YT04.

[0046] Please refer to Figure 6 , Figure 6 which is a schematic diagram of the frame structure of an embodiment of the search device for the crystal transformation path of the present application. The search device for the crystal transformation path includes: a first processing module 11, an acquisition module 12, a second processing module 13, and a third processing module 14. Among them, the first processing module 11 is used to convert the first crystal structure and the second crystal structure of the same substance into the target crystal space group; the acquisition module 12 is used to obtain at least one matching relationship between all molecules in the first crystal structure and all molecules in the second crystal structure under the target crystal space group; the second processing module 13 is used to determine the low-energy path between the first crystal structure and the second crystal structure under at least one matching relationship; the third processing module 14 is used to determine the low-energy path as the transformation path between the first crystal structure and the second crystal structure.

[0047] Specifically, the first processing module 11 expands the asymmetric units in the first crystal structure and the second crystal structure according to symmetry operations and then converts them into the target crystal space group. Among them, the target crystal space includes the P1 space group.

[0048] Specifically, a judgment module 15 is further included between the first processing module 11 and the acquisition module 12. The judgment module 15 is used to judge whether the number of molecules in a single unit cell of the first crystal structure is the same as the number of molecules in a single unit cell of the second crystal structure; if not, the number of molecules in a single unit cell of the first crystal structure is made the same as the number of molecules in a single unit cell of the second crystal structure through the unit cell expansion operation.

[0049] Specifically, the process of the acquisition module 12 determining the first main molecule from the first crystal structure and the second main molecule matching the first main molecule from the second crystal structure includes: selecting a molecule from the first crystal structure as the first main molecule and selecting a molecule from the second crystal structure as the second main molecule. Obtaining the rotation and translation matrix between the first main molecule and the second main molecule; judging whether the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule after the first main molecule passes through the rotation and translation matrix is greater than the first preset threshold. If so, it is determined that the first main molecule and the second main molecule are successfully matched; if not, another molecule is selected from the first crystal structure as the first main molecule and / or another molecule is selected from the second crystal structure as the second main molecule, and the process returns to the step of obtaining the rotation and translation matrix between the first main molecule and the second main molecule.

[0050] Specifically, the steps for the acquisition module 12 to acquire at least one matching relationship between all the molecules in the first crystal structure and all the molecules in the second crystal structure include: determining a first main molecule from the first crystal structure and determining a second main molecule that matches the first main molecule from the second crystal structure. Among them, there is a corresponding rotation-translation matrix between the first main molecule and the second main molecule, and after the first main molecule passes through this rotation-translation matrix, the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule is greater than a first preset threshold. Transforming the first crystal structure by using the rotation-translation matrix related to the first main molecule and the second main molecule; for each first remaining molecule in the transformed first crystal structure, obtaining a second remaining molecule that matches the first remaining molecule from the second crystal structure; among them, the distance between any two atoms on the linear interpolation path between the first remaining molecule and the second remaining molecule that match each other after passing through the rotation-translation matrix is greater than the first preset threshold.

[0051] Specifically, the process for the second processing module 13 to determine the low-energy path between the first crystal structure and the second crystal structure under at least one matching relationship includes: for each matching relationship, obtaining the lattice vectors between two molecules in the same molecule group and translating all the molecules in the first crystal structure along the lattice vectors so that the distance between any two atoms on the linear interpolation path formed by all the molecules between the first crystal structure and the second crystal structure is maximized; determining whether the distance between any two atoms is greater than a second preset threshold; if so, taking the linear interpolation path as the low-energy path.

[0052] Please refer to Figure 7 , Figure 7The following is a schematic structural diagram of an embodiment of an electronic device according to the present application. The electronic device includes: a memory 30 and a processor 20 that are coupled to each other. Program instructions are stored in the memory 30, and the processor 20 is configured to execute the program instructions to implement the steps of the search method for any of the above crystal transformation paths, or the processor 20 is configured to execute the program instructions to implement the above crystal transformation judgment method. Specifically, the electronic device includes, but is not limited to: desktop computers, laptop computers, tablet computers, servers, etc., which are not limited herein. In addition, the processor 20 may also be referred to as a CPU (Center Processing Unit). The processor 20 may be an integrated circuit chip with signal processing capabilities. The processor 20 may also be a general-purpose processor, a digital signal processor (DSP), an application specific integrated circuit (ASIC), a field-programmable gate array (FPGA), or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components. The general-purpose processor may be a microprocessor or the processor may also be any conventional processor, etc. Additionally, the processor 20 may be implemented jointly by integrated circuit chips.

[0053] Please refer to Figure 8 , Figure 8 The following is a schematic structural diagram of an embodiment of a storage device according to the present application. The storage device 50 stores program instructions 60 that can be run by a processor. The program instructions 60 are used to implement the steps in the search method for any of the above crystal transformation paths, or the steps of the crystal transformation judgment method.

[0054] The above are only the embodiments of the present application, and do not limit the patent scope of the present application. Any equivalent structural or equivalent process transformation made using the content of the specification and drawings of the present application, or directly or indirectly applied in other related technical fields, shall be equally included in the patent protection scope of the present application.

Claims

1. A method for searching a crystal transformation path, characterized in that, Including: Converting a first crystal structure and a second crystal structure of the same substance to a target crystal space group; wherein, the target crystal space group includes the P1 space group; Under the target crystal space group, obtaining at least one matching relationship between all molecules in the first crystal structure and all molecules in the second crystal structure; wherein, the matching relationship is determined based on the second crystal structure and the first crystal structure after transformation by a rotation-translation matrix, and the rotation-translation matrix is determined based on a first main molecule in the first crystal structure and a second main molecule in the second crystal structure that matches the first main molecule; on the linear interpolation path between two mutually matching molecules, the distance between any two atoms is greater than a first preset threshold; Determining a low-energy path between the first crystal structure and the second crystal structure under at least one of the matching relationships; wherein, the low-energy path is determined based on a linear interpolation path formed by all molecules in the first crystal structure after translation along the lattice vector and all molecules in the second crystal structure, the lattice vector is determined based on two molecules corresponding to the matching relationship, and the distance between any two atoms on the low-energy path is greater than a second preset threshold; Determining the low-energy path as the transformation path between the first crystal structure and the second crystal structure.

2. The search method for the crystal rotation path according to claim 1, wherein The step of obtaining at least one matching relationship between all molecules in the first crystal structure and all molecules in the second crystal structure under the target crystal space group includes: Determining a first main molecule from the first crystal structure and a second main molecule in the second crystal structure that matches the first main molecule; wherein, there is a corresponding rotation-translation matrix between the first main molecule and the second main molecule, and after the first main molecule passes through the rotation-translation matrix, on the linear interpolation path between the first main molecule and the second main molecule, the distance between any two atoms is greater than a first preset threshold; Transforming the first crystal structure using the rotation-translation matrix related to the first main molecule and the second main molecule; For each first remaining molecule in the transformed first crystal structure, obtaining a second remaining molecule in the second crystal structure that matches the first remaining molecule; wherein, on the linear interpolation path between the first remaining molecule and the second remaining molecule that match after passing through the rotation-translation matrix, the distance between any two atoms is greater than the first preset threshold.

3. The search method for the crystal rotation path according to claim 2, characterized in that, The step of determining a first main molecule from the first crystal structure and a second main molecule in the second crystal structure that matches the first main molecule includes: Selecting a molecule from the first crystal structure as the first main molecule and selecting a molecule from the second crystal structure as the second main molecule; Obtaining the rotation-translation matrix between the first main molecule and the second main molecule; Judging whether, after the first main molecule passes through the rotation-translation matrix, the distance between any two atoms on the linear interpolation path between the first main molecule and the second main molecule is greater than the first preset threshold; If so, it is determined that the first main molecule and the second main molecule match successfully; If not, another molecule is selected from the first crystal structure as the first main molecule and / or another molecule is selected from the second crystal structure as the second main molecule, and the process returns to the step of obtaining the rotation and translation matrix between the first main molecule and the second main molecule.

4. The search method for the crystal transformation path according to claim 2, characterized in that Two molecules that match each other in the first crystal structure and the second crystal structure form a molecule group; The step of determining the low-energy path between the first crystal structure and the second crystal structure under at least one of the matching relationships includes: For each of the matching relationships, the lattice vectors between the two molecules in the molecule group are obtained, and all the molecules in the first crystal structure are translated along the lattice vectors so that the distance between any two atoms on the linear interpolation path formed by all the molecules between the first crystal structure and the second crystal structure is maximized; Determine whether the distance between any two atoms is greater than a second preset threshold; If so, the linear interpolation path is taken as the low-energy path.

5. The search method for the crystal rotation path according to claim 1, characterized in that, The step of converting the first crystal structure and the second crystal structure of the same substance to the target crystal space group includes: After the asymmetric units in the first crystal structure and the second crystal structure are expanded according to symmetry operations, they are converted to the target crystal space group.

6. The search method for the crystal rotation path according to claim 1, wherein Before the step of obtaining at least one matching relationship between all the molecules in the first crystal structure and all the molecules in the second crystal structure under the target crystal space group, the method further includes: Determine whether the number of molecules in a single unit cell in the first crystal structure is the same as the number of molecules in a single unit cell in the second crystal structure; If they are different, the number of molecules in a single unit cell in the first crystal structure is made the same as the number of molecules in a single unit cell in the second crystal structure through the unit cell expansion operation.

7. A method for judging crystal twinning, characterized in that, Use the crystal transformation path search method according to any one of claims 1 to 6 to determine whether a phase change can occur between different crystal forms of an organic compound.

8. A search device for a crystal rotation path, characterized in that It includes: A first processing module for converting the first crystal structure and the second crystal structure of the same substance to the target crystal space group; wherein, the target crystal space group includes the P1 space group; An acquisition module for obtaining at least one matching relationship between all the molecules in the first crystal structure and all the molecules in the second crystal structure under the target crystal space group; wherein, the matching relationship is determined based on the second crystal structure and the first crystal structure transformed by the rotation and translation matrix, and the rotation and translation matrix is determined based on the first main molecule in the first crystal structure and the second main molecule in the second crystal structure that matches the first main molecule; on the linear interpolation path between two mutually matching molecules, the distance between any two atoms is greater than a first preset threshold; A second processing module, configured to determine a low-energy path between the first crystal structure and the second crystal structure under at least one of the matching relationships; wherein, the low-energy path is determined based on a linear interpolation path formed by all molecules in the first crystal structure after translation along a lattice vector and all molecules in the second crystal structure, the lattice vector is determined based on two molecules corresponding to the matching relationship, and the distance between any two atoms on the low-energy path is greater than a second preset threshold; A third processing module, configured to determine the low-energy path as the crystal transformation path between the first crystal structure and the second crystal structure.

9. An electronic device, characterized in that, Comprising a memory and a processor coupled to each other, wherein program instructions are stored in the memory, and the processor is configured to execute the program instructions to implement the crystal transformation path search method according to any one of claims 1 to 6, or the crystal transformation judgment method according to claim 7.

10. A storage device, characterized in that, Stored with program instructions that can be run by a processor, the program instructions are configured to implement the crystal transformation path search method according to any one of claims 1 to 6, or the crystal transformation judgment method according to claim 7.

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