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I want to extract the training set from the .pt file to construct a force field, and I also intend to generate my own training data for training the force field. Could you please tell me how to extract the information in XYZ file format (including the energy, forces, and virials of all structures) from the .pt file, and how to obtain the box information?
I want to extract the training set from the .pt file to construct a force field, and I also intend to generate my own training data for training the force field. Could you please tell me how to extract the information in XYZ file format (including the energy, forces, and virials of all structures) from the .pt file, and how to obtain the box information?