dpgen init_reaction dataset_size #190
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nnyyxx-bit
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The structures sampled from ReaxFF are inaccurate, so it is not valuable to collect too much data in the initial stage. |
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How about dataset_size=50? |
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You can try it and see whether the first simulation runs as expected or crashes. |
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Does the first simulation mean running a ReaxFF MD or running a simulation with the first trained model? |
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How should the dataset_size in init_reaction be set up. (Ammonia Combustion System)
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