Update README.md

README.md

@@ -369,6 +369,7 @@ dataset = load_dataset('LeMaterial/LeMat-Traj', 'compatible_pbe')
 | **elements_ratios** | Dictionary | The fractional composition for a given structure in dictionary format. For example a structure with an unreduced composition of Li2O4 would have an entry of `{’Li’:0.3333, ‘O’:0.6667}` | ✅ |
 | **stress_tensor** | Sequence[Sequence[Float]], shape = 3x3 | The full 3x3 vector for stress tensor in units of kB. Note: for OQMD stress tensor were given in Voigt notation, and were converted to the full tensor. |  |
 | **energy** | Float | The uncorrected energy from VASP in eV. |  |
+| **energy_corrected** | Float | For the PBE subset: Materials Project 2020 compatibility scheme across the entire dataset |  |
 | **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. |  |
@@ -383,8 +384,45 @@ dataset = load_dataset('LeMaterial/LeMat-Traj', 'compatible_pbe')
 To better support the diverse communities that may utilize this dataset, we are providing the following subsets of our database:
 
 - **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.
+- **Compatible, PBESol**
+- **Compatible, SCAN**
+- **Compatible, r2SCAN**
 - **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 | 195,721 | 3,649,785 |
+| Alexandria | 3,414,074 | 110,804,226 |
+| OQMD | 135,966 | 264,782 |
+
+### `compatible_pbesol`
+
+| **Database** | **Number of trajectories** | **Number of structures*** |
+| --- | --- | --- |
+| Materials Project | 39,981 | 309,873 |
+| Alexandria | 252,791 | 6,099,623 |
+
+### `compatible_scan`
+
+| **Database** | **Number of trajectories** | **Number of structures*** |
+| --- | --- | --- |
+| Materials Project | 7,756 | 180,528 |
+
+### `compatible_r2scan`
+
+| **Database** | **Number of trajectories** | **Number of structures*** |
+| --- | --- | --- |
+| Materials Project | 37,888 | 516,576 |
+
+### `non_compatible`
+
+| **Database** | **Number of structures*** |
+| --- | --- |
+| Materials Project | 546,716 |
+| Alexandria | 95,869 |
+| OQMD | 128,816 |
 
 ## Method for compatibility compliance
 
@@ -402,7 +440,8 @@ The “all” split does not contain any filtering based on this approach, so al
 We mostly borrowed from research from the Materials Project including research on r2SCAN data curation from [Xu Huang, Bowen Deng, Peichen Zhong, Aaron D. Kaplan, Kristin A. Persson, Gerbrand Ceder](https://www.arxiv.org/abs/2504.05565) and from the ChgNet data curation from [Bowen Deng, Peichen Zhong, KyuJung Jun, Janosh Riebesell, Kevin Han, Christopher J. Bartel & Gerbrand Ceder ](https://www.nature.com/articles/s42256-023-00716-3#Sec11). However we made a key change. The selection criteria includes:
 - Within the trajectories frames were discarded if they deviated more than 1eV/atom from the final frame, to ensure that no frames are included which may not be fully converged.
 - Where possible to identify, if the electronic SCF test did not converge, we did not include the frame.
-- We kept structures with missing energy, and forces, for people wanting to do something similar to OCP's initial structure to relaxed structure (IS2RE) task.
+- We have not kept structures with missing energy, and forces. For people wanting to do something similar to OCP's initial structure to relaxed structure (IS2RE) task, this can be added as a separate split.
+- We kept multiple trajectories for the same material from the Materials Project for the structure optimization tasks that are not deprecated.
 - We did not downsample based on trajectory length or similar structure to try to enhance diversity, rather opting for full trajectory dataset that others can use.
 - Because we added data from other databases, we provide compatibility compliance subset as described above.