atom type #2028
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hujianyuxhl
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atom type
#2028
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I have three atom type,Cu , O and Zn, which is "type_map": ["Cu", "O","Zn"] in input.json. So , "Cu", "O" and "Zn" is 0, 1, 2 in the type.raw in training data if the three atom types exist in one system. But if another system contains "O" and "Zn", where the type_map.raw is "O" and "Zn" , is it 0 1 , or 1 2 in the type.raw?
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