Update README.md

README.md

@@ -329,12 +329,6 @@ configs:
     path: non_compatible/train-*
 ---
 
-# ⚠️ Pre-release Notice
-
-This dataset is currently a pre-release and undergoing validation.
-While we’ve shared this early version to support initial exploration and feedback, we are still actively running quality checks.
-Please proceed with caution and double-check any critical results drawn from this data.
-A formal release will follow once validation is complete.
 
 Note: For PBE we are in the process of providing a precomputed energy_corrected scheme based on [Materials Project 2020 Compatibility Scheme](https://www.nature.com/articles/s41598-021-94550-5)
 
@@ -378,6 +372,8 @@ dataset = load_dataset('LeMaterial/LeMat-Traj', 'compatible_pbe')
 | **magnetic_moments** | Sequence[Floats] | The magnetic moment per site given in µB. |  |
 | **forces** | Sequence[Sequence[Floats]], shape = 3xN | The force per site, in the proper order of the sites based on other site specific fields for each site in the x, y and z directions, given in eV/A. |  |
 | **functional** | String, either ‘pbe’, ‘pbesol’ or ‘scan’ | What functional was used to calculate the data point in the row. |  |
+| **space_group_it_number** | Integer | The international space group of the bulk structure as computed by Moyopy | ✅ |
+| **id** | String | The id of the frame containing a trajectory number, functional and relaxation step |  |
 | **cross_compatibility** | Boolean | Whether or not this data can be mixed with other rows from a DFT calculation parameter perspective. More information on our approach below. |  |
 | **relaxation_step** | Integer | The current step along the trajectory. For double relaxation calculations for example, where the previous calculation took 3 total steps, the first image of the next relaxation should be relaxation_step=3. |  |
 | **relaxation_number** | Integer | The step along the trajectory for example for Alexandria with triple relaxations, this might be relaxation_step=0, 1 or 2. |  |
@@ -389,28 +385,6 @@ To better support the diverse communities that may utilize this dataset, we are
 - **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.
 - **All**: This includes all records formatted as described above. **Disclaimer**: Researchers must carefully evaluate the suitability of individual rows for their specific applications.
 
-### `compatible_pbe`
-| **Database** | **Number of trajectories** | **Number of structures*** |
-| --- | --- | --- |
-| Materials Project | 46,632 | 725,048 |
-| Alexandria | 2,613,109 | 114,629,913 |
-| OQMD | 995,013 | 432,139
-
-### `compatible_pbesol`
-| **Database** | **Number of trajectories** | **Number of structures*** |
-| --- | --- | --- |
-| Alexandria | 205,837 | 5,276,643 |
-
-### `compatible_scan`
-| **Database** | **Number of trajectories** | **Number of structures*** |
-| --- | --- | --- |
-| Materials Project | 5,640 | 155,923 |
-
-### `non_compatible`
-| **Database** | **Number of trajectories** | **Number of structures*** |
-| --- | --- | --- |
-| OQMD | 181,237 | 412,623 |
-
 
 ## Method for compatibility compliance