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I am deeply impressed by your local coordinates functions for transforming raw coordinates of atoms to the input vectors which keep all necessary symmetries of the system.
Herein I take the liberty to ask whether you could kindly provide me the Python codes of this transformation program. Or could you kindly provide a tutorial of making transformation from scratch which can be followed by non-researchers?Let us say from a molecule like C6H6.
And also I wonder do you have a simpler version of your DeepMD series models like in Keras, or Pytorch?
This discussion was converted from issue #26 on December 24, 2020 15:14.
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Dear Ph.D. Linfeng Zhang,
I am deeply impressed by your local coordinates functions for transforming raw coordinates of atoms to the input vectors which keep all necessary symmetries of the system.
Herein I take the liberty to ask whether you could kindly provide me the Python codes of this transformation program. Or could you kindly provide a tutorial of making transformation from scratch which can be followed by non-researchers?Let us say from a molecule like C6H6.
And also I wonder do you have a simpler version of your DeepMD series models like in Keras, or Pytorch?
Thank you in advance for your kind favor.
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