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lines changed Original file line number Diff line number Diff line change @@ -473,8 +473,6 @@ Step 4: Convert All DFT Structures to ML-Ready Format
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python compact_input.py --pos merged_positions.xyz --frc merged_forces.xy
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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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.. code-block :: bash
@@ -510,7 +508,7 @@ Step 4: Convert All DFT Structures to ML-Ready Format
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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 ` format using:
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.. code-block :: bash
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