deepmodeling / deepmodeling/AIS-Square
Number of structures in the H2O-Phase diagram dataset.
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Description
Hello together,
I am currently importing the H2O-Phase-DIagram from the AISsquare website.
In the documentation, you state that:
` The accumulated number of snapshots in the training dataset is 31058, a tiny fraction (∼0.05%) of the configurations visited by DeePMD. At this point, the relative energies of configurations within each phase are well described, but deviations from DFT still affect the averages. To reduce these deviations below a small threshold, 3519 additional training configurations are added.`
Yet, if I run the `count.sh` script that comes with the dataset, the script returns a count of:
`check number of frames in count.out
total number of frames: 48419 0.6861793712032503`
Could you kindly elaborate where the difference in frames is coming from?
Best regards
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