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README.md
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All data is stored in **ASE database format** (`.db`). Each entry contains both the **crystal structure** and the **associated target properties**.
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## 🧪 Example: Reading Data from an ASE Database
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All data is stored in **ASE database format** (`.db`). Each entry contains both the **crystal structure** and the **associated target properties**.
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In preparing the dataset for model training, we applied a log10 transformation to the elastic modulus values. This step was chosen because the modulus spans several orders of magnitude, and taking the logarithm helps reduce the scale differences, making the distribution more balanced and easier for the model to learn from. Since the logarithm is only defined for positive values, we excluded any records where the elastic modulus was zero or negative. This filtering step ensured that all remaining data points were valid for the transformation and avoided numerical issues during training. As a result, the processed dataset provides a cleaner and more consistent basis for the machine learning workflow.
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## 🧪 Example: Reading Data from an ASE Database
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