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Update Dataset_Preparation.rst
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docs/Machine_Learning_Force_Fields/Dataset_Preparation.rst

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@@ -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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