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lines changed Original file line number Diff line number Diff line change @@ -475,13 +475,13 @@ Step 4: Convert All DFT Structures to ML-Ready Format
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4. **Pick DFT Structures for Training the Model **
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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- Use `consolidate.py ` to pick random structures suitable for ML training:
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+ Use `consolidate.py ` to pick random structures suitable for ML training:
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- .. code-block :: bash
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+ .. code-block :: bash
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- python consolidate.py input.yaml
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+ python consolidate.py input.yaml
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- An example of input YAML file:
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+ An example of input YAML file:
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.. code-block :: bash
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@@ -505,13 +505,13 @@ An example of input YAML file:
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periodic: False
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sparse: False
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- The output files contain:
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+ The output files contain:
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* `consolidated_dataset `: a chunk of dataset with the most diverse structures (preferred for ML training).
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* `MD_random_dataset `: random structures picked from MD data.
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* `random_dataset `: random structures from the whole dataset.
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- Choose the subset preferred for your method and convert according `xyz ` file to `npz ` using:
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+ Choose the subset preferred for your method and convert according `xyz ` file to `npz ` using:
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- .. code-block :: bash
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+ .. code-block :: bash
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- xyztonpz.py consolidated_dataset_1000.xyz
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+ xyztonpz.py consolidated_dataset_1000.xyz
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