Elastic modulus prediction method based on molecular dynamics and elastic network regression model
A technology of molecular dynamics and elastic modulus, which is applied in prediction, special data processing applications, data processing applications, etc., can solve problems such as the inability to predict the elastic modulus of glass intuitively, quickly and accurately, and achieve short training model time and system The effect of simple structure and simplified calculation process
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Embodiment 1
[0063] This embodiment provides a method for predicting elastic modulus based on molecular dynamics and elastic network regression algorithm, see figure 1 , the method includes:
[0064] Step 1, collect elastic modulus data of glass materials with different components, and construct an elastic modulus database, which includes one-to-one mapped glass components and their corresponding elastic moduli;
[0065] Step 2. Construct the descriptor of the elastic modulus of the oxide glass material containing the "material gene" based on molecular dynamics, see figure 2 ;
[0066] 2-1 Construct atomic structure models of oxide crystals with different symmetries as unit cells for molecular dynamics calculations;
[0067] 2-2 For each unit cell structure constructed in step 2-1, perform molecular dynamics calculations to obtain the optimized unit cell energy ;
[0068] 2-3 Aiming at the structure of the above-mentioned crystals with various symmetries optimized by molecular dynam...
Embodiment 2
[0082] The present embodiment provides a method for predicting elastic modulus based on molecular dynamics and elastic network regression algorithm, the method comprising:
[0083] Step 1, collect elastic modulus data of glass materials with different components, and construct an elastic modulus database, which includes one-to-one mapped glass components and their corresponding elastic moduli;
[0084] For the collected elastic modulus data, in practical application, it also includes preprocessing, and the preprocessing includes:
[0085] For any pair of glass components, judge whether the following two conditions are true at the same time:
[0086] Condition 1: In the glass composition, the molar ratio difference of each oxide component is less than or equal to the first preset threshold, and the unit is percentage;
[0087] Condition 2: the difference between the elastic moduli of the two glasses is greater than a second preset threshold, and the unit is a percentage;
[0...
Embodiment 3
[0177] The present embodiment provides a system for predicting elastic modulus based on molecular dynamics and elastic network regression algorithm, the system comprising:
[0178] The elastic modulus database construction module is used to collect the elastic modulus data of glass materials with different components, and construct the elastic modulus database, which includes one-to-one mapped glass components and their corresponding elastic moduli;
[0179] Descriptor building blocks for constructing descriptors containing "material genes" for the elastic modulus of oxide glass materials based on molecular dynamics;
[0180] The training data building block is used to build a training set, a verification set and a test set based on the elastic modulus database constructed by the elastic modulus database building block and the descriptor constructed by the descriptor building block;
[0181] The model construction training module is used to construct the elastic modulus predic...
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