schnetpack.data
Atoms data
Base mixin class for atomistic data. |
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PyTorch dataset for atomistic data. |
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Data loader for subclasses of BaseAtomsData |
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Extract data format from file suffix, check for consistency with (optional) given format, or append suffix to file path. |
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Enumeration of data formats |
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A custom sampler that performs stratified sampling based on a partition criterion. |
Creation
Create a new atoms dataset. |
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Load dataset. |
Data modules
A general |
Statistics
Use the incremental Welford algorithm described in [h1] to accumulate the mean and standard deviation over a set of samples. |
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A callable class that returns the number of atoms for each sample in the dataset. |
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A callable class that returns the specified property for each sample in the dataset. |