1. you need try to build several machine learning models in advance 2. then, you train the models based on the dataset

the dataset: 1. coord.raw is the coordinate (xyz) of atoms, one raw is a sample, each of which has 57 atoms, we have 7,000 sample. So the matrix is 7000*(57*3)=7000* 171; 2. energy.raw is the energies of sample, the matrix is 7000*1

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