nablaDFT

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# Dataset config for ASE nablaDFT
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_target_: nablaDFT.dataset.ASENablaDFT
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split: ${job_type}
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root: ${root}
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dataset_name: ${dataset_name}
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train_ratio: 0.9
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val_ratio: 0.1
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batch_size: ${batch_size}
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num_workers: ${num_workers}
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train_transforms:
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  - _target_: schnetpack.transform.ASENeighborList
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    cutoff: 5.0
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  - _target_: schnetpack.transform.RemoveOffsets
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    property: "energy"
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    remove_mean: True
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    remove_atomrefs: False
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  - _target_: schnetpack.transform.CastTo32
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val_transforms: ${.train_transforms}
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