Automatic intelligent script system for material simulation calculation

Abstract

The invention relates to an automatic intelligent script system for material simulation calculation. The automatic intelligent script system comprises a main program module; the comparison module is used for reading the configuration file script and determining that the calculation parameter file meeting the operation requirement of the target material calculation software exists in the calculation parameter file set based on the molecular structure file; the input module is used for acquiring calculation parameters and generating a first input parameter file used for geometric structure optimization simulation calculation and a second input parameter file used for thermal activation molecular dynamics simulation calculation on the basis of the input template file; and the calculation module is used for calling target material calculation software to sequentially execute geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation on the molecular structure of the molecular structure file at least based on the first input parameter file and the second input parameter file to obtain a calculation result. The script system can improve the calculation efficiency and reduce the error rate, and can be used for material simulation calculation and provide rich chemical data resources for artificial intelligence.

Description

Technical Field

[0001] The present disclosure relates to the technical field of material calculation, and in particular, to an automated intelligent script system for material simulation calculation. Background Art

[0002] The emergence of artificial intelligence (AI) has opened up new ways to accelerate scientific research and technological innovation, especially in fields such as chemistry, materials science, and engineering. By significantly improving research efficiency and reducing resource waste, AI is becoming an important tool to promote sustainable chemical research. For example, machine learning models based on large amounts of data generated by density functional theory (DFT) calculations have shown disruptive potential in catalyst research and development. However, the success of this process is inseparable from high-quality large-scale data sets, and existing research processes still have significant shortcomings in data management and analysis.

[0003] In actual work, chemical calculations usually require running complex simulation programs, which may take from a few hours to weeks. Researchers often need to set multiple initial conditions or parameters for different problems to generate diverse results. However, most of these simulation tasks are performed manually, and subsequent processing requires manual operation. The limitations of this process are mainly reflected in the following aspects:

[0004] 1) Inefficiency: Manually performing each step of calculation, analysis, and visualization tasks takes a lot of time. Especially when dealing with large-scale data sets, researchers need to repeat tedious operations, which greatly reduces work efficiency.

[0005] 2) Error-prone: Human operations can easily introduce errors, such as inconsistent configuration parameters, omissions in data collation, or mistakes in the drawing process. These problems may reduce the reliability of the results and affect the research conclusions;

[0006] 3) Lack of scalability: Manual processes are difficult to cope with large-scale computing needs. As the scale of research grows, such as big data involving artificial intelligence, the amount of data and the complexity of calculations increase, and traditional manual operations are difficult to efficiently manage and process these tasks;

[0007] 4) High technical threshold: For non-professionals, learning and operating complex chemical calculation software requires a lot of time and effort, which invisibly raises the technical threshold and limits the participation of a wider range of people in related research;

[0008] 5) Waste of resources: Due to frequent human intervention and lack of systematic process, the utilization efficiency of computing resources is low, which not only prolongs the research cycle, but also increases the consumption of time and energy. Summary of the invention

[0009] The purpose of the present disclosure is to provide an automated intelligent script system for material simulation calculations, aiming to improve efficiency, reduce error rate, enhance scalability and reduce resource waste for material simulation calculations.

[0010] In order to achieve the above objectives, the present disclosure provides an automated intelligent script system for material simulation calculation, comprising:

[0011] Main program module;

[0012] A comparison module is used to run under the control of the main program module to read a configuration file script including a molecular structure file directory, a calculation parameter file set directory and an input template file directory, and determine, based on the molecular structure file corresponding to the molecular structure file directory, whether there is a calculation parameter file in the calculation parameter file set corresponding to the calculation parameter file set directory that meets the operation requirements of the target material calculation software;

[0013] An input module, which is used to run under the control of the main program module, so as to obtain calculation parameters based on the molecular structure file and the calculation parameter file after determining that there is a calculation parameter file that meets the operation requirements of the target material calculation software in the calculation parameter file set corresponding to the calculation parameter file set directory, and to generate a first input parameter file for geometric structure optimization simulation calculation and a second input parameter file for thermal activation molecular dynamics simulation calculation containing the calculation parameters based on the input template file corresponding to the input template file directory;

[0014] A calculation module is used to run under the control of the main program module to call the target material calculation software to perform geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation in sequence for the molecular structure of the molecular structure file based on at least the first input parameter file and the second input parameter file to obtain a calculation result.

[0015] Optionally, the calculation parameter file set is a Slater-Koster parameter file set, and the comparison module is further used for:

[0016] Read the configuration file script containing the molecular structure file directory, calculation parameter file set directory, input template file directory and calculation parameter file index table;

[0017] Reading chemical elements in the molecular structure file corresponding to the molecular structure file directory, and searching for a candidate calculation parameter file set corresponding to the chemical elements in the calculation parameter file index table;

[0018] The chemical elements in the molecular structure file are paired in pairs, positively and negatively, and paired with each other to obtain multiple element pairs;

[0019] The calculation parameter files corresponding to each of the element pairs are searched in the calculation parameter file set directory corresponding to the candidate calculation parameter file set. If the calculation parameter files corresponding to each of the element pairs are found, it is determined that the target material calculation software operation requirements are met.

[0020] Optionally, the molecular structure file is in cif format, and the input module is further used for:

[0021] After determining that the target material calculation software running requirements are met, converting the molecular structure file from the cif format to the target calculation format required by the target material calculation software execution;

[0022] Identify the maximum angular momentum parameters corresponding to the chemical elements in the molecular structure file of the target calculation format, and obtain Slater-Koster file parameters based on the calculation parameter files corresponding to each element pair searched;

[0023] The default parameter information in the input template file corresponding to the input template file directory is read to generate a first input parameter file for geometry optimization simulation calculation and a second input parameter file for thermal activation molecular dynamics simulation calculation, wherein the first input parameter file includes the maximum angular momentum parameter, the Slater-Koster file parameter and the default parameter information for geometry optimization simulation calculation, and the second input parameter file includes the maximum angular momentum parameter, the Slater-Koster file parameter and the default parameter information for thermal activation molecular dynamics simulation calculation.

[0024] Optionally, the calculation module is further used for:

[0025] Calling the target material calculation software to read the molecular structure file in the target calculation format and the first input parameter file to perform geometric structure optimization simulation calculation, and storing the calculation result information of the geometric structure optimization simulation calculation in the first log file;

[0026] Reading the first log file to determine whether the geometry optimization simulation calculation has converged;

[0027] If it is determined that the geometry optimization simulation calculation has converged, the target material calculation software is called to read the molecular structure file output after the geometry optimization simulation calculation and the second input parameter file to perform thermal activation molecular dynamics simulation calculation, and the calculation result information of the thermal activation molecular dynamics simulation calculation is stored in the second log file.

[0028] Optionally, the script system further includes:

[0029] A monitoring module is used to run under the control of the main program module to monitor the occurrence of non-convergence of the geometry optimization simulation calculation based on the first log file, and when the non-convergence occurs, increase the step size of the geometry optimization simulation calculation and call the calculation module to re-execute the geometry optimization simulation calculation.

[0030] Optionally, the script system includes:

[0031] A result parsing and data storage module is used to run under the control of the main program module to read the structure optimization geometry steps and gradient data of the geometry optimization simulation calculation process in the first log file, the gradient data including the gradient norm and the maximum gradient data, parse and store the gradient norm and the maximum gradient data of each structure optimization geometry step, read the thermal activation geometry steps and the molecular dynamics simulation data of the thermal activation molecular dynamics simulation calculation process in the second log file, and parse and store the molecular dynamics simulation data of each thermal activation geometry step;

[0032] A visualization module is used to run under the control of the main program module to obtain the structural optimization geometric steps, gradient norm, and maximum gradient data to draw a first statistical graph, and to obtain the thermal activation geometric steps and molecular dynamics simulation data to draw a second statistical graph.

[0033] Optionally, the script system further includes:

[0034] The error handling module is used to run under the control of the main program module to identify error information in the operation of the script system and write the error information into an error log file.

[0035] Optionally, the script system further includes:

[0036] An automatic report generation module is used to run under the control of the main program module to read the information of the first log file, the second log file, the first statistical graph, the second statistical graph and the error log file and summarize and generate a report file.

[0037] Optionally, after the thermally activated molecular dynamics simulation calculation, a molecular structure file in a target calculation format is obtained, and the script system further comprises:

[0038] The structure conversion module is used to run under the control of the main program module to convert the molecular structure file in the target calculation format obtained by the geometric structure optimization simulation calculation and the thermal activation molecular dynamics simulation calculation into the cif format.

[0039] Optionally, the configuration file script also includes a storage directory, and the first log file, the second log file, the first statistical graph, the second statistical graph, the error log file, the file output after the geometry optimization simulation calculation, the file output after the thermal activation molecular dynamics simulation calculation, and the molecular structure file in cif format converted by the structure conversion module are respectively stored according to the storage directory.

[0040] Through the above technical scheme, under the control of the main program module, the comparison module automatically reads the configuration file script, and determines that the target material calculation software meets the operation requirements based on the content of the configuration file script, and then the input module automatically obtains the calculation parameters based on the molecular structure file and the calculation parameter file and generates the first input parameter file and the second input parameter file based on the input template file for geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation respectively. The calculation module can call the target material calculation software to perform geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation on the molecular structure of the molecular structure file according to the first input parameter file and the second parameter file. The above script reading, file generation and calculation processes are all automatically executed and implemented under the control of the main program module without human intervention, which improves the efficiency of material chemical calculations, reduces human errors and resource waste, enhances the scalability of calculations, lowers the technical threshold, and is simpler and more convenient for non-professionals to use.

[0041] Other features and advantages of the present disclosure will be described in detail in the following detailed description. BRIEF DESCRIPTION OF THE DRAWINGS

[0042] The accompanying drawings are used to provide a further understanding of the present disclosure and constitute a part of the specification. Together with the following specific embodiments, they are used to explain the present disclosure but do not constitute a limitation of the present disclosure. In the accompanying drawings:

[0043] Figure 1 It is a block diagram of an automated intelligent script system for material simulation calculation according to an exemplary embodiment.

[0044] Figure 2 is another block diagram of an automated intelligent script system for material simulation calculations according to an exemplary embodiment.

[0045] Figure 3 is a convergence diagram of geometric steps and gradient norm of structure optimization according to an exemplary embodiment.

[0046] Figure 4 is a convergence diagram of geometric steps of structure optimization and maximum gradient data according to an exemplary embodiment.

[0047] Figure 5is a convergence analysis diagram showing thermal activation geometry steps and temperature according to an exemplary embodiment.

[0048] Figure 6 is a graph showing relative cumulative deviations of thermal activation geometry steps versus temperature according to an exemplary embodiment.

[0049] Figure 7 is a smoothed graph of thermal activation geometry steps versus temperature according to an exemplary embodiment.

[0050] Figure 8 is an outlier analysis diagram of thermal activation geometry steps and temperature according to an exemplary embodiment.

[0051] Fig. 9 is a graph showing the variance reduction of thermally activated geometric steps versus temperature according to an exemplary embodiment.

[0052] Fig.10 It is a block diagram of an electronic device according to an exemplary embodiment. DETAILED DESCRIPTION

[0053] The specific implementation of the present disclosure is described in detail below in conjunction with the accompanying drawings. It should be understood that the specific implementation described herein is only used to illustrate and explain the present disclosure, and is not used to limit the present disclosure.

[0054] Figure 1 is a block diagram of an automated intelligent script system for material simulation calculation according to an exemplary embodiment. Figure 1 As shown, the script system includes:

[0055] Main program module;

[0056] A comparison module is used to run under the control of the main program module to read a configuration file script including a molecular structure file directory, a calculation parameter file set directory and an input template file directory, and determine, based on the molecular structure file corresponding to the molecular structure file directory, whether there is a calculation parameter file in the calculation parameter file set corresponding to the calculation parameter file set directory that meets the operation requirements of the target material calculation software;

[0057] An input module, which is used to run under the control of the main program module, so as to obtain calculation parameters based on the molecular structure file and the calculation parameter file after determining that there is a calculation parameter file that meets the operation requirements of the target material calculation software in the calculation parameter file set corresponding to the calculation parameter file set directory, and to generate a first input parameter file for geometric structure optimization simulation calculation and a second input parameter file for thermal activation molecular dynamics simulation calculation containing the calculation parameters based on the input template file corresponding to the input template file directory;

[0058] A calculation module is used to run under the control of the main program module to call the target material calculation software to perform geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation in sequence for the molecular structure of the molecular structure file based on at least the first input parameter file and the second input parameter file to obtain a calculation result.

[0059] Specifically, if Figure 1 The automated intelligent script system shown can be a system composed of a main program module and multiple sub-function modules such as a comparison module, an input module, and a calculation module, wherein the main program module includes the running main program part, which integrates each other sub-function module into an integrated workflow script, and realizes seamless connection of data interaction and function call between sub-function modules by automatically extracting the operation steps and input data involved in each script module and dynamically filling them into the corresponding logical paragraphs of the script. Specifically, the main program module parses the corresponding input data and parameters from each operation information to ensure that all sub-function modules can correctly obtain the required external input and internal dependencies during operation.

[0060] The main program module automatically extracts the independent logic of each sub-functional module, analyzes the dependencies between the sub-functional modules, and merges them in order to form a complete automated calculation workflow. The final workflow can be directly executed automatically, and can integrate the input preparation, calculation task submission, real-time monitoring, result analysis and visualization, and report generation of geometry optimization simulation and thermal activation molecular dynamics simulation, to fully realize the efficient automation of chemical calculation tasks. For example, if the python program is used to write the script, the main program module can be expressed as main.py.

[0061] The comparison module is configured to respond to the call of the main program module, and then read the configuration file script. The configuration file script records multiple configuration information required for material simulation calculations, such as the molecular structure file directory, the calculation parameter file set directory and the input template file directory, and respectively records the storage paths of the structure file directory, the calculation parameter file set and the input template file. The molecular structure file is a file that records molecular structure information, such as a file in cif format. The calculation parameter file set includes multiple calculation parameter files, which record the calculation parameters required for the target material calculation software such as DFTB+ to perform the corresponding calculations for material simulation calculations that can be called by the automated intelligent script system, such as the Slater-Koster parameter set. The input template file records the configuration input parameters required for the target material calculation software to perform the corresponding material simulation calculations.

[0062] Specifically, after reading the information in the configuration file script, the comparison module can search for the corresponding molecular structure file according to the molecular structure file directory, search for the corresponding calculation parameter file set according to the calculation parameter file set directory, and then search for all the calculation parameter files that meet the running requirements of the target material calculation software for the simulation calculation of the molecular structure file in the calculation parameter file set. If all the calculation parameter files that meet the running requirements exist, such as all the Slater-Koster parameter files, it is determined that the running requirements of the target material calculation software are met.

[0063] After determining that the operating requirements of the target material calculation software are met, the input module responds to the control call of the main program module and starts execution. The input module reads the molecular structure file to automatically obtain the relevant calculation parameters of the corresponding molecular structure, such as the maximum angular momentum parameters corresponding to the chemical elements it contains. The input module also determines the relevant calculation parameters of the calculation parameter file by searching the calculation parameter file determined by the comparison module. In addition, the input module also reads the input template file corresponding to the input template file directory, obtains other calculation parameters set therein for material simulation calculation, sets the corresponding calculation parameters for the needs of geometric structure optimization simulation calculation and generates a first input parameter file containing these parameters, and sets the corresponding calculation parameters for the needs of thermal activation molecular dynamics simulation calculation and generates a second input parameter file containing these parameters.

[0064] After the input module generates the first input parameter file and the second input parameter file, the calculation module can respond to the control call of the main program module to perform calculations. The calculation module can read the first input parameter file and the molecular structure file to perform geometric structure optimization simulation calculations for the molecular structure of the molecular structure file, and obtain the calculation results of the geometric structure optimization simulation calculations, which include the relevant calculation files such as the molecular structure file and the relevant calculation information after the geometric structure optimization simulation calculations. Then the calculation module can read the second input parameter file and the molecular structure file after the geometric structure optimization simulation calculations, perform thermally activated molecular dynamics simulation calculations, and obtain the calculation results of the thermally activated molecular dynamics simulation calculations, which include the relevant calculation files such as the molecular structure file and the relevant calculation information after the thermally activated molecular dynamics simulation calculations.

[0065] Through the above technical scheme, under the control of the main program module, the comparison module automatically reads the configuration file script, and determines that the target material calculation software meets the operation requirements based on the content of the configuration file script, and then the input module automatically obtains the calculation parameters based on the molecular structure file and the calculation parameter file and generates the first input parameter file and the second input parameter file based on the input template file for geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation respectively. The calculation module can call the target material calculation software to perform geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation on the molecular structure of the molecular structure file according to the first input parameter file and the second parameter file. The above script reading, file generation and calculation processes are all automatically executed and implemented under the control of the main program module without human intervention, which improves the efficiency of material chemical calculations, reduces human errors and resource waste, enhances the scalability of calculations, lowers the technical threshold, and is simpler and more convenient for non-professionals to use.

[0066] Alternatively, see Figure 1 ,exist Figure 1 In the automated intelligent script system shown, the calculation parameter file set is a Slater-Koster parameter file set, and the comparison module is further used for:

[0067] Read the configuration file script containing the molecular structure file directory, calculation parameter file set directory, input template file directory and calculation parameter file index table;

[0068] Reading chemical elements in the molecular structure file corresponding to the molecular structure file directory, and searching for a candidate calculation parameter file set corresponding to the chemical elements in the calculation parameter file index table;

[0069] The chemical elements in the molecular structure file are paired in pairs, positively and negatively, and paired with each other to obtain multiple element pairs;

[0070] The calculation parameter files corresponding to each of the element pairs are searched in the calculation parameter file set directory corresponding to the candidate calculation parameter file set. If the calculation parameter files corresponding to each of the element pairs are found, it is determined that the target material calculation software operation requirements are met.

[0071] Specifically, the Slater-Koster parameter is a model parameter that describes the transition of electrons between atoms. It plays a vital role in calculating and simulating electronic structures. The Slater-Koster parameter file set contains multiple files that record Slater-Koster parameters. Each Slater-Koster parameter file can correspond to a set of element pairs of molecular structures.

[0072] Specifically, the configuration file script may include a molecular structure file directory, a calculation parameter file set directory, an input template file directory, and a calculation parameter file index table, and this information can be read by reading the configuration file script. Among them, the calculation parameter file index table can record the names, requirements, and pairable element information of multiple Slater-Koster parameter sets as shown in Table 1, and the comparison module can read the chemical elements in the molecular structure file, and then search for the name of the Slater-Koster parameter set corresponding to the element information of these chemical elements in the calculation parameter file index table and record it. The Slater-Koster parameter file molecular directory can be stored in the corresponding storage directory according to the name of Table 1, for example, the parameter file of the element pair corresponding to the name "3ob" in Table 1 is stored in the "3ob" directory, and the candidate calculation parameter file set can be determined by comparing the chemical elements in the molecular structure file with Table 1. For example, for the element Ag in the molecular structure, the name "hyb" of the corresponding Slater-Koster parameter set can be recorded in Table 1, and then the parameter file under the "hyb" storage directory can be considered as a candidate calculation parameter file set. For chemical elements with multiple corresponding parameter sets, the corresponding candidate calculation parameter file set can be found by analyzing its related molecular constraints, or all corresponding parameter set records can be used as candidate calculation parameter file sets.

[0073] Table 1 Calculation parameter file index table

[0074] name Require element 3ob Br-C-Ca-C1-FHIK-Mg-N-Na-OPS-Zn matsci Al-OH|Al-Si-OH|Cu-Si-Al-Na-OH|Ti-PONCH|ONCBH|Al-OCH|Si-PNOCH mio HCNOSP ob2 HCNO pbc Si-FONCH|Fe 3ob:freq 3ob CC|CN|CO 3ob:hhmod 3ob HH 3ob:nhmod 3ob NH 3ob:ophyd 3ob OP auorg mio Au-Au, H, C, N, O, S, P auorgap mio,auorg Au-Au, H, C, N, O, S, P Borg mio BH chalc mio As-SH halorg mio (F,Cl,Br,I)-(C,N,O,H) hvb mio Ag-OCH|Ga-As-SH|Ga-SOCH|Ag-Si|As-Si|Ga-Si|S-Si magsil matsci Mg-Si, O, H, Mg miomod:hh mio HH miomod:nh mio NH siband Si-OH tiorg mio Ti-Ti|Ti-(C, H, N, O, S) trans3d mio (Sc,Ti,Fe,Co,Ni)-(H,C,N,O)|Sc-Sc|Ti-Ti|Fe-Fe|Co-Co|Ni-Ni rare Eu-Ga-N znorg mio Zn-Zn|Zn-(C, H, N, O, S)

[0075] Then, the chemical elements in the molecular structure file are paired in pairs, for example, C and 0 are paired as C-0 and 0-C element pairs, and the chemical elements themselves are paired, for example, C and 0 are paired as CC and 0-0 element pairs, respectively, to obtain multiple element pairs. After that, the calculation parameter file corresponding to each element pair, i.e., the Slater-Koster parameter file, is searched in the corresponding directory of the recorded candidate calculation parameter file set. For example, for the C-0 element pair, its corresponding parameter file C-0.skf can be searched. If the calculation parameter file of each element pair is searched, the subsequent material simulation calculation can be performed to meet the operation requirements of the target material calculation software. By determining the candidate calculation parameter file set, there is no need to exhaustively search in all calculation parameter file sets, which can speed up the comparison speed of element pairs and calculation parameter files and improve efficiency.

[0076] Taking the structure (hMOF-2752.cif) as an example, the configuration file script is written, including the directory of the molecular structure file hMOF-2752.cif, the calculation parameter file index table that can currently calculate the chemical element table containing the target material calculation software DFTB+, the calculation parameter file set directory of the Slater-Koster parameter set, the input template file directory, the output directory and other address information. The address information is the address information corresponding to the system environment where the target material calculation software is currently located, ensuring that the corresponding file information can be correctly read and output.

[0077] The comparison module reads the configuration file script content, reads the chemical elements in the hMOF-2752.cif file according to the corresponding file address information: Zn, O, C, compares it with the calculation parameter file index table in Table 1 to determine the candidate calculation parameter file set, and then pairs the chemical elements in pairs and pairs them with each other to obtain Zn-C, CC, CO, C-Zn, Zn-O, O-Zn, Zn-Zn, OO, OC, and compares it with the skf file in the Slater-Koster parameter set according to the element pairing information. The parameter set in the 3ob directory in the Slater-Koster parameter set contains the calculation parameter file required for the complete hMOF-2752.cif structure. This shows that the structure can be successfully simulated using this software.

[0078] Alternatively, see Figure 1 ,exist Figure 1 In the automated intelligent script system shown, the molecular structure file is in cif format, and the input module is also used for:

[0079] After determining that the target material calculation software running requirements are met, converting the molecular structure file from the cif format to the target calculation format required by the target material calculation software execution;

[0080] Identify the maximum angular momentum parameters corresponding to the chemical elements in the molecular structure file of the target calculation format, and obtain Slater-Koster file parameters based on the calculation parameter files corresponding to each element pair searched;

[0081] The default parameter information in the input template file corresponding to the input template file directory is read to generate a first input parameter file for geometry optimization simulation calculation and a second input parameter file for thermal activation molecular dynamics simulation calculation, wherein the first input parameter file includes the maximum angular momentum parameter, the Slater-Koster file parameter and the default parameter information for geometry optimization simulation calculation, and the second input parameter file includes the maximum angular momentum parameter, the Slater-Koster file parameter and the default parameter information for thermal activation molecular dynamics simulation calculation.

[0082] The cif format is an internationally recognized standard file format in the field of crystallography and materials science. The script system is set up to receive molecular structure files in the cif format to expand the object-oriented adaptability of material calculations.

[0083] Specifically, after determining that the target material calculation software meets the running requirements, the molecular structure file in cif format can be converted to the target calculation format required by the target material calculation software. For example, when the target material calculation software is DFTB+, its target calculation format is gen, and the cif format can be converted to gen format. After that, the maximum angular momentum parameter MaxAngularMomentum corresponding to the chemical elements contained in the molecular structure of the molecular structure file in cif format can be automatically identified, and the Slater-Koster file parameters can be obtained based on the calculation parameter file corresponding to each element pair searched.

[0084] The input module also reads the input template file corresponding to the input template file directory, and then obtains the default parameter information therein, and generates the first input parameter file by integrating the corresponding default parameter information, maximum angular momentum parameters, and Slater-Koster file parameters for the geometric structure optimization simulation calculation. For the thermally activated molecular dynamics simulation calculation, the second input parameter file is generated by integrating the corresponding default parameter information, maximum angular momentum parameters, and Slater-Koster file parameters.

[0085] Following the above example, after the input module converts the molecular structure file of hMOF-2752.cif into gen format, it can be saved in a fixed naming format geo.gen. Then, a directory (hMOF-2752) named after the original hMOF-2752.cif file name can be dynamically created under the output directory (out) path specified by the configuration file script, and the generated geo.gen file is stored in the directory. According to the input file template content, the first input parameter file and the second input parameter file for the geometry optimization simulation calculation and the thermal activation molecular dynamics simulation calculation are generated respectively, wherein the parameter content can come from the settings of parameters such as Geometry, Driver, Hamiltonian, MaxAngularMomentum, KPointsAndWeights, SlaterKosterFiles, Options, Analysis, ParserOptions, Parallel, etc. Different calculation tasks have different input parameters. For Driver, they are GeometryOptimization and VelocityVerlet, which represent two calculation task types of geometry optimization simulation calculation and thermal activation molecular dynamics simulation calculation respectively in this simulation calculation. For example, for geometry optimization simulation calculation, when Driver is GeometryOptimization, the GeometryOptimization content parameters can be automatically set to:

[0086] Optimizer = Rational{}

[0087] MovedAtoms=1:-1

[0088] MaxSteps = 100

[0089] OutputPrefix = "geom.out"

[0090] Convergence{GradElem=1E-4}

[0091] Options is empty and Analysis is set to (CalculateForces=Yes).

[0092] The maximum angular momentum parameter MaxAngularMomentum comes from the maximum angular momentum parameters corresponding to the chemical elements contained in the automatic intelligent identification molecular structure (C = "p", Zn = "d", O = "p"), KPointsAndWeights is set to (0 0 01), the Slater-Koster file parameter SlaterKosterFiles is set from the skf files corresponding to the corresponding elements under the 3ob parameter set in the dynamic automatic retrieval in the script (Zn-C.skf, CC.skf, CO.skf, C-Zn.skf, Zn-O.skf, O-Zn.skf, Zn-Zn.skf, OO.skf, OC.skf), ParserOptions is set to (ParserVersion = 12), Parallel is set to (UseOmpThreads = Yes), and these parameter information is finally generated in the input file, uniformly named dftb_in.hsd. The first input parameter file dftb_in.hsd and the second input parameter file dftb_in.hsd are stored in the optimize and md directories dynamically and automatically created under the hMOF-2752 directory. When the target material calculation software performs calculations, it is necessary to place the molecular structure file and the input parameter file in the same directory to ensure smooth calculations. The geometric structure optimization simulation calculation is performed first. Therefore, the geo.gen molecular structure file generated previously is copied and transferred to the optimize directory.

[0093] Alternatively, see Figure 1 , the calculation module is also used for:

[0094] Calling the target material calculation software to read the molecular structure file in the target calculation format and the first input parameter file to perform geometric structure optimization simulation calculation, and storing the calculation result information of the geometric structure optimization simulation calculation in the first log file;

[0095] Reading the first log file to determine whether the geometry optimization simulation calculation has converged;

[0096] If it is determined that the geometry optimization simulation calculation has converged, the target material calculation software is called to read the molecular structure file output after the geometry optimization simulation calculation and the second input parameter file to perform thermal activation molecular dynamics simulation calculation, and the calculation result information of the thermal activation molecular dynamics simulation calculation is stored in the second log file.

[0097] Specifically, the calculation module calls the target material calculation software to read the molecular structure file and the first input parameter file in the target calculation format, performs the geometry optimization simulation calculation, and then stores the calculation result information in the first log file. The calculation module can read the first log file and judge whether it has converged by judging whether there is information indicating the convergence of the geometry optimization simulation calculation. The geometry optimization simulation calculation is a calculation method used to find the lowest energy configuration of a molecule or material under given conditions. By adjusting the atomic position, optimizing the geometric structure of the molecule, and ensuring that the system is in a stable state, its optimal geometry and physicochemical properties can be predicted.

[0098] If it is determined that the geometry optimization simulation calculation converges, the calculation module calls the target material calculation software to read the molecular structure file output after the geometry optimization simulation calculation and the second input parameter file, and performs the thermally activated molecular dynamics simulation calculation, and stores its calculation result information in the second log file. Thermally activated molecular dynamics simulation calculation is a computational method used to study the dynamic behavior and thermal excitation process of molecules or materials at high temperatures. By simulating the movement of the system at different temperatures, it is possible to reveal the influence of thermal effects on phenomena such as structural stability, reaction paths, and phase changes.

[0099] Continuing with the above example, the geometry optimization simulation calculation can be performed in the optimize directory first, and the target material calculation software such as DFTB+ can be called by running commands to read the file geo.gen and the first input parameter file dftb_in.hsd and perform the geometry optimization simulation calculation. Parallel configuration can be performed according to the computer or server configuration, including corresponding adjustments to threads and processes to improve the calculation efficiency. The configuration rule can be the number of processes * the number of threads = the maximum number of processor cores. After the calculation is completed, the calculation result information is stored in the first log file log.txt, which is stored in the optimize directory of the simulation calculation task. In addition, the start, end and total time of the geometry optimization simulation calculation can be written into the first time log file time.txt, which is stored in the optimize directory. Other files output during the calculation process, such as band.out, charges.bin, detailed.out, dftb_pin.hsd, geom.out.gen, and geom.out.xyz, are also stored in the optimize directory. Read the generated log file log.txt. If the keyword "Geometryconverged" is retrieved in the log file, it means that the geometry optimization simulation has converged and the next step of thermal activation molecular dynamics simulation can be carried out.

[0100] To perform thermally activated molecular dynamics simulation, the structure file geom.out.gen generated after the geometry optimization simulation calculation converges can be transferred from the optimize directory to the md directory and renamed geo.gen. The molecular structure file and the second input parameter file dftb_in.hsd generated in the previous step are used as the input. The calculation command is also executed to call the target material calculation software such as DFTB+ to perform thermally activated molecular dynamics simulation calculations. The calculation result information is stored in the second log file log.txt, which is stored in the md directory. The start, end and total time of the thermally activated molecular dynamics simulation calculation can also be written into the second time log file time.txt, which is stored in the md directory. Other files output during the calculation process, such as charges.bin, dftb_pin.hsd, geo_end.gen, geo_end.xyz, and md.out, can also be stored in the md directory. Read the second log file. If the keyword "MD simulation completed" is retrieved, it means that the thermally activated molecular dynamics simulation calculation has been completed.

[0101] Figure 2 is another block diagram of an automated intelligent script system for material simulation calculation according to an exemplary embodiment. Figure 2 As shown, the script system includes:

[0102] Main program module;

[0103] A comparison module is used to run under the control of the main program module to read a configuration file script including a molecular structure file directory, a calculation parameter file set directory and an input template file directory, and determine, based on the molecular structure file corresponding to the molecular structure file directory, whether there is a calculation parameter file in the calculation parameter file set corresponding to the calculation parameter file set directory that meets the operation requirements of the target material calculation software;

[0104] An input module, which is used to run under the control of the main program module, so as to obtain calculation parameters based on the molecular structure file and the calculation parameter file after determining that there is a calculation parameter file that meets the operation requirements of the target material calculation software in the calculation parameter file set corresponding to the calculation parameter file set directory, and to generate a first input parameter file for geometric structure optimization simulation calculation and a second input parameter file for thermal activation molecular dynamics simulation calculation containing the calculation parameters based on the input template file corresponding to the input template file directory;

[0105] A calculation module, which is used to run under the control of the main program module to call the target material calculation software to perform geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation in sequence for the molecular structure of the molecular structure file based on at least the first input parameter file and the second input parameter file to obtain a calculation result;

[0106] a monitoring module, configured to run under the control of the main program module, to monitor the occurrence of non-convergence of the geometry optimization simulation calculation based on the first log file, and when the non-convergence occurs, to increase the step size of the geometry optimization simulation calculation, and to call the calculation module to re-execute the geometry optimization simulation calculation;

[0107] A result parsing and data storage module is used to run under the control of the main program module to read the structure optimization geometry steps and gradient data of the geometry optimization simulation calculation process in the first log file, the gradient data including the gradient norm and the maximum gradient data, parse and store the gradient norm and the maximum gradient data of each structure optimization geometry step, read the thermal activation geometry steps and the molecular dynamics simulation data of the thermal activation molecular dynamics simulation calculation process in the second log file, and parse and store the molecular dynamics simulation data of each thermal activation geometry step;

[0108] A visualization module is used to run under the control of the main program module to obtain the structure optimization geometric steps, gradient norm, and maximum gradient data to draw a first statistical graph, and to obtain the thermal activation geometric steps and molecular dynamics simulation data to draw a second statistical graph;

[0109] An error handling module, used to run under the control of the main program module to identify error information in the operation of the script system and write the error information into an error log file;

[0110] An automatic report generation module, which is used to run under the control of the main program module to read the information of the first log file, the second log file, the first statistical graph, the second statistical graph and the error log file and summarize and generate a report file;

[0111] The structure conversion module is used to run under the control of the main program module to convert the molecular structure file in the target calculation format obtained by the geometric structure optimization simulation calculation and the thermal activation molecular dynamics simulation calculation into the cif format.

[0112] Among them, the main program module, comparison module, input module and calculation module can refer to the above Figure 1 Description of the corresponding module of the scripting system.

[0113] Among them, the monitoring module works in real time to determine the restart conditions. After executing the geometry optimization simulation calculation, it can be searched in the first log file such as the first log file log.txt mentioned above. When the keyword "Geometry didNOT converge!" is retrieved, it means that the geometry optimization simulation calculation has not converged. At this time, the setting of the MaxSteps parameter in the input template file can be dynamically adjusted to increase the step size of the geometry optimization simulation calculation, for example, by increasing the step size by 50 at a time. After adjusting it, restart is executed, and the calculation module is called again to start executing the geometry optimization simulation calculation. This process can be repeated many times until the keyword representing the convergence of the geometry optimization simulation calculation is retrieved in the first log file. In addition, the monitoring module can also monitor the output to ensure the smooth progress of the calculation task.

[0114] Among them, the result parsing and data storage module can parse and store data to prepare for subsequent analysis. Regarding the extraction and processing of geometric structure optimization simulation calculation data, the first log file is automatically read to extract the geometric steps and gradient data in the geometric structure optimization simulation calculation process. The gradient data includes the gradient norm and the maximum gradient data. The geometric steps of each geometric structure optimization simulation calculation, that is, the gradient norm and the maximum gradient data of the structural optimization geometric step, are parsed and stored, such as formatting and convergence analysis. Similarly, regarding the extraction and processing of thermally activated molecular dynamics simulation calculation data, the second log file is automatically read to extract the geometric steps in the thermally activated molecular dynamics simulation calculation process, that is, the thermally activated geometric steps and molecular dynamics simulation data, and the molecular dynamics simulation data of each thermally activated geometric step are parsed and stored, such as formatting, convergence and smoothing analysis of the data, and providing stability and trend analysis. Molecular dynamics simulation data includes one or more of temperature, pressure, kinetic energy, and total energy data.

[0115] The visualization module can draw a first statistical graph using the structure optimization geometric step, the gradient norm, and the maximum gradient data. Specifically, the first statistical graph can include a convergence graph of the structure optimization geometric step and the gradient norm and a convergence graph of the structure optimization geometric step and the maximum gradient data, respectively. Figure 3 and Figure 4 , to show the trend of gradient changes during geometry optimization, which can be used to determine the stability of the molecular structure during the geometry optimization simulation calculation process. In addition, following the above example, in order to facilitate the centralized management of subsequent data and improve retrieval efficiency, and to provide a clear archiving path for analysis and cross-task comparison, the generated geometry optimization data visualization chart can be stored in the optimize directory dynamically created by the current optimization task.

[0116] For thermal activation molecular dynamics simulation calculations, the second statistical graphs of the molecular dynamics simulation data of each thermal activation geometric step can be drawn, including convergence analysis graphs, relative cumulative deviation graphs, smooth curve graphs, outlier analysis graphs, and variance reduction graphs. For example, when the molecular dynamics simulation data include temperature, pressure, kinetic energy, and total energy data, the convergence analysis graphs, relative cumulative deviation graphs, smooth curve graphs, outlier analysis graphs, and variance reduction graphs of the temperature, pressure, kinetic energy, and total energy data of each thermal activation geometric step can be drawn respectively. Taking temperature data as an example, the convergence analysis graphs, relative cumulative deviation graphs, smooth curve graphs, outlier analysis graphs, and variance reduction graphs of the temperature of each thermal activation geometric step are drawn respectively. See Figure 5 , Figure 6 , Figure 7 , Figure 8 and Fig. 9 .

[0117] Among them, the error handling module can work during the execution of the entire script system. It can identify errors in real time, record and process exceptions, and output error information, write it into the error log file, and store it in a pre-set output directory to ensure the stability of the script system execution.

[0118] Among them, the automatic report generation module can read the information of the first log file, the second log file, the first statistical graph, the second statistical graph and the error log file, summarize this information and generate a structured PDF file report according to different computing tasks, and store them in the computing task directory respectively, so as to facilitate subsequent intuitive analysis and sharing. In addition, if the time information of the simulation calculation is written into the first time log file and the second time log file, the corresponding time information can be read from these two files and put into the generated report file.

[0119] Among them, the structure conversion module can convert file formats. After the geometric structure optimization simulation calculation and the thermal activation molecular dynamics simulation calculation, molecular structure files of the target calculation format can be obtained respectively. Following the above example, the gen format specifically recognized by the DFTB+ software can be converted into the cif format, which is an internationally recognized standard file format in the field of crystallography and materials science. The molecular structure file geom.out.gen generated after the geometric structure optimization simulation calculation task is completed can be converted to optimize.cif, and the molecular structure file geo_end.gen generated after the thermal activation molecular dynamics simulation calculation task is completed can be converted to md.cif. In addition, in order to facilitate the centralized management of data, improve retrieval efficiency, and provide a clear archiving path for subsequent analysis and cross-task comparison, the converted molecular structure files are stored in the optimize directory and md directory dynamically created by the current task.

[0120] See the above description, in Figure 2In the script system shown, the configuration file script also includes a storage directory, and the molecular structure file of the cif format after the first log file, the second log file, the first statistical graph, the second statistical graph, the error log file, the file of output after the geometric structure optimization simulation calculation, the file of output after the thermal activation molecular dynamics simulation calculation and the conversion of the structure conversion module are stored according to the storage directory respectively. In addition, the first time log file and the second time log file can also be stored according to the storage directory respectively. Its respective storage process refers to the description of the aforementioned modules, which will not be repeated here.

[0121] The automated intelligent script system of the present invention significantly simplifies the execution mode of material property calculation by modularizing and standardizing complex calculation processes. Users do not need to deeply understand the operating details of the target material calculation software such as DFTB+, and can complete the whole process operations such as input, calculation, and data processing through a friendly interface. This simplification not only lowers the threshold for use, but also allows non-professional users to easily get started and realize complex material calculation tasks. This workflow optimization is particularly suitable for scientific research tasks that require rapid iteration, such as high-throughput screening or performance evaluation. Through automated workflows, a large amount of data can be efficiently generated for artificial intelligence model training. The simplified process also reduces the time cost of users in learning and operating the software, greatly improving efficiency.

[0122] Through the operation mechanism of the automated intelligent script system, R&D personnel can free their attention from repetitive operations and focus on innovative research and solving key problems. The script system can efficiently schedule and allocate computing resources, support parallel task processing, and greatly improve computing efficiency. In terms of result processing, the automated intelligent script system integrates data analysis and visualization functions, and can automatically generate charts or statistical data. This capability not only saves time in manually collating data, but also improves the speed of data processing and the accuracy of analysis, allowing researchers to obtain meaningful results faster. This efficient optimization of computing processes directly contributes to breakthroughs in materials science and chemical research.

[0123] Standardized script design and automated operations greatly reduce the risk of human error and improve the reliability of the computational process and the repeatability of results. This design is particularly critical for large-scale computing tasks. When processing large amounts of input files and output data, automation can ensure the correctness and consistency of each step. At the same time, the ease of use of this script system can attract a wider user group, not only for experts in the field of computational materials, but also for researchers and engineers in other fields. This popularity will help promote the further development of computational materials science and enable more researchers to accelerate scientific research progress with the help of advanced software tools.

[0124] Fig.10FIG. 1 is a block diagram of an electronic device according to an exemplary embodiment. Fig.10 As shown, the electronic device 700 may include: a processor 701 and a memory 702. The electronic device 700 may also include one or more of a multimedia component 703, an input / output (I / O) interface 704, and a communication component 705.

[0125] The processor 701 is used to control the overall operation of the electronic device 700 to complete all or part of the operations that can be performed by the above-mentioned automated intelligent script system for material simulation calculation. The memory 702 is used to store various types of data to support the operation of the electronic device 700, and these data may include instructions for any application or method used to operate on the electronic device 700, and application-related data, such as contact data, sent and received messages, pictures, audio, video, etc. The memory 702 can be implemented by any type of volatile or non-volatile storage device or a combination thereof, such as static random access memory (Static Random Access Memory, referred to as SRAM), electrically erasable programmable read-only memory (Electrically Erasable Programmable Read-Only Memory, referred to as EEPROM), erasable programmable read-only memory (Erasable Programmable Read-Only Memory, referred to as EPROM), programmable read-only memory (Programmable Read-Only Memory, referred to as PROM), read-only memory (Read-Only Memory, referred to as ROM), magnetic memory, flash memory, magnetic disk or optical disk. The multimedia component 703 may include a screen and an audio component. The screen may be, for example, a touch screen, and the audio component is used to output and / or input audio signals. For example, the audio component may include a microphone for receiving external audio signals. The received audio signal may be further stored in the memory 702 or sent through the communication component 705. The audio component also includes at least one speaker for outputting audio signals. The I / O interface 704 provides an interface between the processor 701 and other interface modules, and the other interface modules may be keyboards, mice, buttons, etc. These buttons may be virtual buttons or physical buttons. The communication component 705 is used for wired or wireless communication between the electronic device 700 and other devices. Wireless communication, such as Wi-Fi, Bluetooth, Near Field Communication (NFC), 2G, 3G, 4G, NB-IOT, eMTC, or other 5G, etc., or a combination of one or more of them, is not limited here. Therefore, the corresponding communication component 705 may include: Wi-Fi module, Bluetooth module, NFC module, etc.

[0126] In an exemplary embodiment, the electronic device 700 can be implemented by one or more application specific integrated circuits (ASIC), digital signal processors (DSP), digital signal processing devices (DSPD), programmable logic devices (PLD), field programmable gate arrays (FPGA), controllers, microcontrollers, microprocessors or other electronic components to perform all or part of the operations executable by the above-mentioned automated intelligent script system for material simulation calculations.

[0127] In another exemplary embodiment, a computer-readable storage medium including program instructions is also provided, and when the program instructions are executed by a processor, all or part of the operations of the above-mentioned automated intelligent script system for material simulation calculation are implemented. For example, the computer-readable storage medium can be the above-mentioned memory 702 including program instructions, and the above-mentioned program instructions can be executed by the processor 701 of the electronic device 700 to complete all or part of the operations of the above-mentioned automated intelligent script system for material simulation calculation.

[0128] The preferred embodiments of the present disclosure are described in detail above in conjunction with the accompanying drawings; however, the present disclosure is not limited to the specific details in the above embodiments. Within the technical concept of the present disclosure, a variety of simple modifications can be made to the technical solution of the present disclosure, and these simple modifications all fall within the protection scope of the present disclosure.

[0129] It should also be noted that the various specific technical features described in the above specific embodiments can be combined in any suitable manner without contradiction. In order to avoid unnecessary repetition, the present disclosure will not further describe various possible combinations.

[0130] In addition, various embodiments of the present disclosure may be arbitrarily combined, and as long as they do not violate the concept of the present disclosure, they should also be regarded as the contents disclosed by the present disclosure.

Claims

1. An automated intelligent script system for material simulation calculation, characterized in that: include: Main program module; A comparison module is used to run under the control of the main program module to read a configuration file script including a molecular structure file directory, a calculation parameter file set directory and an input template file directory, and determine, based on the molecular structure file corresponding to the molecular structure file directory, whether there is a calculation parameter file in the calculation parameter file set corresponding to the calculation parameter file set directory that meets the operation requirements of the target material calculation software; An input module, which is used to run under the control of the main program module, so as to obtain calculation parameters based on the molecular structure file and the calculation parameter file after determining that there is a calculation parameter file that meets the operation requirements of the target material calculation software in the calculation parameter file set corresponding to the calculation parameter file set directory, and to generate a first input parameter file for geometric structure optimization simulation calculation and a second input parameter file for thermal activation molecular dynamics simulation calculation containing the calculation parameters based on the input template file corresponding to the input template file directory; A calculation module is used to run under the control of the main program module to call the target material calculation software to perform geometric structure optimization simulation calculation and thermal activation molecular dynamics simulation calculation in sequence for the molecular structure of the molecular structure file based on at least the first input parameter file and the second input parameter file to obtain a calculation result.

2. The script system according to claim 1, characterized in that: The calculation parameter file set is a Slater-Koster parameter file set, and the comparison module is further used for: Read the configuration file script containing the molecular structure file directory, calculation parameter file set directory, input template file directory and calculation parameter file index table; Reading chemical elements in the molecular structure file corresponding to the molecular structure file directory, and searching for a candidate calculation parameter file set corresponding to the chemical elements in the calculation parameter file index table; The chemical elements in the molecular structure file are paired in pairs, positively and negatively, and paired with each other to obtain multiple element pairs; The calculation parameter files corresponding to each of the element pairs are searched in the calculation parameter file set directory corresponding to the candidate calculation parameter file set. If the calculation parameter files corresponding to each of the element pairs are found, it is determined that the target material calculation software operation requirements are met.

3. The script system according to claim 2, characterized in that: The molecular structure file is in cif format, and the input module is also used for: After determining that the target material calculation software running requirements are met, converting the molecular structure file from the cif format to the target calculation format required by the target material calculation software execution; Identify the maximum angular momentum parameters corresponding to the chemical elements in the molecular structure file of the target calculation format, and obtain Slater-Koster file parameters based on the calculation parameter files corresponding to each element pair searched; The default parameter information in the input template file corresponding to the input template file directory is read to generate a first input parameter file for geometry optimization simulation calculation and a second input parameter file for thermal activation molecular dynamics simulation calculation, wherein the first input parameter file includes the maximum angular momentum parameter, the Slater-Koster file parameter and the default parameter information for geometry optimization simulation calculation, and the second input parameter file includes the maximum angular momentum parameter, the Slater-Koster file parameter and the default parameter information for thermal activation molecular dynamics simulation calculation.

4. The script system according to claim 3, characterized in that: The calculation module is also used for: Calling the target material calculation software to read the molecular structure file in the target calculation format and the first input parameter file to perform geometric structure optimization simulation calculation, and storing the calculation result information of the geometric structure optimization simulation calculation in the first log file; Reading the first log file to determine whether the geometry optimization simulation calculation has converged; If it is determined that the geometry optimization simulation calculation has converged, the target material calculation software is called to read the molecular structure file output after the geometry optimization simulation calculation and the second input parameter file to perform thermal activation molecular dynamics simulation calculation, and the calculation result information of the thermal activation molecular dynamics simulation calculation is stored in the second log file.

5. The script system according to claim 4, characterized in that: The script system also includes: A monitoring module is used to run under the control of the main program module to monitor the occurrence of non-convergence of the geometry optimization simulation calculation based on the first log file, and when the non-convergence occurs, increase the step size of the geometry optimization simulation calculation and call the calculation module to re-execute the geometry optimization simulation calculation.

6. The script system according to claim 4 or 5, characterized in that: The script system includes: A result parsing and data storage module is used to run under the control of the main program module to read the structure optimization geometry steps and gradient data of the geometry optimization simulation calculation process in the first log file, the gradient data including the gradient norm and the maximum gradient data, parse and store the gradient norm and the maximum gradient data of each structure optimization geometry step, read the thermal activation geometry steps and the molecular dynamics simulation data of the thermal activation molecular dynamics simulation calculation process in the second log file, and parse and store the molecular dynamics simulation data of each thermal activation geometry step; A visualization module is used to run under the control of the main program module to obtain the structural optimization geometric steps, gradient norm, and maximum gradient data to draw a first statistical graph, and to obtain the thermal activation geometric steps and molecular dynamics simulation data to draw a second statistical graph.

7. The script system according to claim 6, characterized in that: The script system also includes: The error handling module is used to run under the control of the main program module to identify error information in the operation of the script system and write the error information into an error log file.

8. The script system according to claim 7, characterized in that: The script system also includes: An automatic report generation module is used to run under the control of the main program module to read the information of the first log file, the second log file, the first statistical graph, the second statistical graph and the error log file and summarize and generate a report file.

9. The script system according to claim 4, characterized in that: After the thermally activated molecular dynamics simulation calculation, a molecular structure file in a target calculation format is obtained. The script system also includes: The structure conversion module is used to run under the control of the main program module to convert the molecular structure file in the target calculation format obtained by the geometric structure optimization simulation calculation and the thermal activation molecular dynamics simulation calculation into the cif format.

10. The script system according to claim 9, characterized in that: The configuration file script also includes a storage directory, and the first log file, the second log file, the first statistical graph, the second statistical graph, the error log file, the file output after the geometric structure optimization simulation calculation, the file output after the thermal activation molecular dynamics simulation calculation, and the molecular structure file in cif format converted by the structure conversion module are stored respectively according to the storage directory.

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