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README.md
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## Task Overview
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This benchmark includes **
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### **Mission Settings**
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3. **T3**: Bulk Modulus Prediction (`float`) | `Gpa`
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4. **T4**: Shear Modulus Prediction (`float`) | `Gpa`
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5. **T5**: Young’s Modulus Prediction (`float`) | `Gpa`
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#### 🧮 Classification Task
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7. **
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---
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* **Train:** `MP_modulus_train.db` (6,631 crystals)
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* **Val:** `MP_modulus_val.db` (947 crystals)
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* **Test:** `MP_modulus_test.db` (1,895 crystals)
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* **Tasks:** T3–
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* Keys: `bulk_modulus`, `shear_modulus`, `youngs_modulus`, `poissons_ratio`,
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* **Train:** `MP_100_metal_train.db` (86,071 crystals)
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* **Val:** `MP_100_metal_val.db` (12,295 crystals)
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* **Test:** `MP_100_metal_test.db` (24,593 crystals)
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* **Task:**
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* Keys: `metal`
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---
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## Task Overview
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This benchmark includes **6 primary tasks** for evaluating CPP models in crystal property prediction, divided into regression and classification missions.
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### **Mission Settings**
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3. **T3**: Bulk Modulus Prediction (`float`) | `Gpa`
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4. **T4**: Shear Modulus Prediction (`float`) | `Gpa`
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5. **T5**: Young’s Modulus Prediction (`float`) | `Gpa`
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#### 🧮 Classification Task
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7. **T6**: Metal/Non-metal Classification (`int`, binary classification)
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---
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* **Train:** `MP_modulus_train.db` (6,631 crystals)
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* **Val:** `MP_modulus_val.db` (947 crystals)
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* **Test:** `MP_modulus_test.db` (1,895 crystals)
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* **Tasks:** T3–T5
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* Keys: `bulk_modulus`, `shear_modulus`, `youngs_modulus`, `poissons_ratio`,
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* **Train:** `MP_100_metal_train.db` (86,071 crystals)
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* **Val:** `MP_100_metal_val.db` (12,295 crystals)
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* **Test:** `MP_100_metal_test.db` (24,593 crystals)
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* **Task:** T6 (label: `0` or `1`)
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* Keys: `metal`
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---
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