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As the title says, i notice that in fp setting of dpgen run param.json file, we can set to add hydrogen atoms and guess spins. I guess it is accomplished by datasetbuilder but how?
The text was updated successfully, but these errors were encountered:
As the title says, i notice that in fp setting of dpgen run param.json file, we can set to add hydrogen atoms and guess spins. I guess it is accomplished by datasetbuilder but how?
The text was updated successfully, but these errors were encountered: