When using dpdata to convert xyz format data of GAP potential, why does the number of converted frames differ too much from the declared frame number of about 18000? #584
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njzjz
composites123
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Hello, everyone: I am trying to convert GAP20's xyz format training set using dpdata, but the output is only 109 frames, which is far from the declared 18,000 frames. What is the reason for this? The commands I use are: |
Answered by
njzjz
Dec 1, 2023
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composites123
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len(data)is the number of systems. Usedata.get_nframes()for the number of frames.