Update README.md
Browse files
README.md
CHANGED
|
@@ -302,11 +302,27 @@ To better support the diverse communities that may utilize this dataset, we are
|
|
| 302 |
- **Compatible, PBE (default)**: This subset includes rows filtered to ensure cross-compatibility from a DFT perspective. For details on the filtering methodology, see the section below. Only PBE records are included. We designate this as the default subset to prevent accidental training of models on non-compatible data.
|
| 303 |
- **All**: This includes all records formatted as described above. **Disclaimer**: Researchers must carefully evaluate the suitability of individual rows for their specific applications.
|
| 304 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 305 |
|
| 306 |
-
|
|
|
|
| 307 |
| --- | --- | --- |
|
| 308 |
-
|
|
| 309 |
-
| Alexandria | 3,281,593 | 108,432,649 |
|
| 310 |
|
| 311 |
|
| 312 |
## Method for compatibility compliance
|
|
|
|
| 302 |
- **Compatible, PBE (default)**: This subset includes rows filtered to ensure cross-compatibility from a DFT perspective. For details on the filtering methodology, see the section below. Only PBE records are included. We designate this as the default subset to prevent accidental training of models on non-compatible data.
|
| 303 |
- **All**: This includes all records formatted as described above. **Disclaimer**: Researchers must carefully evaluate the suitability of individual rows for their specific applications.
|
| 304 |
|
| 305 |
+
### `compatible_pbe`
|
| 306 |
+
| **Database** | **Number of trajectories** | **Number of structures*** |
|
| 307 |
+
| --- | --- | --- |
|
| 308 |
+
| Materials Project | 46,632 | 725,048 |
|
| 309 |
+
| Alexandria | 2,613,109 | 114,629,913 |
|
| 310 |
+
| OQMD | 995,013 | 432,139
|
| 311 |
+
|
| 312 |
+
### `compatible_pbesol`
|
| 313 |
+
| **Database** | **Number of trajectories** | **Number of structures*** |
|
| 314 |
+
| --- | --- | --- |
|
| 315 |
+
| Alexandria | 205,837 | 5,276,643 |
|
| 316 |
+
|
| 317 |
+
### `compatible_scan`
|
| 318 |
+
| **Database** | **Number of trajectories** | **Number of structures*** |
|
| 319 |
+
| --- | --- | --- |
|
| 320 |
+
| Materials Project | 5,640 | 155,923 |
|
| 321 |
|
| 322 |
+
### `non_compatible`
|
| 323 |
+
| **Database** | **Number of trajectories** | **Number of structures*** |
|
| 324 |
| --- | --- | --- |
|
| 325 |
+
| OQMD | 181,237 | 412,623 |
|
|
|
|
| 326 |
|
| 327 |
|
| 328 |
## Method for compatibility compliance
|