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I have trajectory extxyz (extended xyz format) created using ASE. when I use dpdata to convert this, i get error about unrecognized forces. Can you please help if there is any way to convert extxyz to .npy for DeepMD
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I have trajectory extxyz (extended xyz format) created using ASE. when I use dpdata to convert this, i get error about unrecognized forces. Can you please help if there is any way to convert extxyz to .npy for DeepMD
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