Update README.md
Browse files
README.md
CHANGED
|
@@ -109,11 +109,11 @@ This benchmark includes **eight primary tasks** for evaluating CPP models in cry
|
|
| 109 |
4. **T4**: Shear Modulus Prediction (`float`) | `Gpa`
|
| 110 |
5. **T5**: Young’s Modulus Prediction (`float`) | `Gpa`
|
| 111 |
6. **T6**: Poisson’s Ratio Prediction (`float`) | `NAN`
|
| 112 |
-
|
| 113 |
|
| 114 |
#### 🧮 Classification Task
|
| 115 |
|
| 116 |
-
|
| 117 |
|
| 118 |
---
|
| 119 |
|
|
@@ -135,16 +135,16 @@ The datasets are hosted on Hugging Face and stored in ASE database (`.db`) forma
|
|
| 135 |
* **Train:** `MP_modulus_train.db` (6,631 crystals)
|
| 136 |
* **Val:** `MP_modulus_val.db` (947 crystals)
|
| 137 |
* **Test:** `MP_modulus_test.db` (1,895 crystals)
|
| 138 |
-
* **Tasks:** T3–
|
| 139 |
|
| 140 |
-
* Keys: `bulk_modulus`, `shear_modulus`, `youngs_modulus`, `poissons_ratio`,
|
| 141 |
|
| 142 |
### 📁 `metal_nometal/`
|
| 143 |
|
| 144 |
* **Train:** `MP_100_metal_train.db` (86,071 crystals)
|
| 145 |
* **Val:** `MP_100_metal_val.db` (12,295 crystals)
|
| 146 |
* **Test:** `MP_100_metal_test.db` (24,593 crystals)
|
| 147 |
-
* **Task:**
|
| 148 |
|
| 149 |
* Keys: `metal`
|
| 150 |
---
|
|
|
|
| 109 |
4. **T4**: Shear Modulus Prediction (`float`) | `Gpa`
|
| 110 |
5. **T5**: Young’s Modulus Prediction (`float`) | `Gpa`
|
| 111 |
6. **T6**: Poisson’s Ratio Prediction (`float`) | `NAN`
|
| 112 |
+
|
| 113 |
|
| 114 |
#### 🧮 Classification Task
|
| 115 |
|
| 116 |
+
7. **T7**: Metal/Non-metal Classification (`int`, binary classification)
|
| 117 |
|
| 118 |
---
|
| 119 |
|
|
|
|
| 135 |
* **Train:** `MP_modulus_train.db` (6,631 crystals)
|
| 136 |
* **Val:** `MP_modulus_val.db` (947 crystals)
|
| 137 |
* **Test:** `MP_modulus_test.db` (1,895 crystals)
|
| 138 |
+
* **Tasks:** T3–T6
|
| 139 |
|
| 140 |
+
* Keys: `bulk_modulus`, `shear_modulus`, `youngs_modulus`, `poissons_ratio`,
|
| 141 |
|
| 142 |
### 📁 `metal_nometal/`
|
| 143 |
|
| 144 |
* **Train:** `MP_100_metal_train.db` (86,071 crystals)
|
| 145 |
* **Val:** `MP_100_metal_val.db` (12,295 crystals)
|
| 146 |
* **Test:** `MP_100_metal_test.db` (24,593 crystals)
|
| 147 |
+
* **Task:** T7 (label: `0` or `1`)
|
| 148 |
|
| 149 |
* Keys: `metal`
|
| 150 |
---
|