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| # SPICE2_curated_v2 |
| Following the mlip v0.2.0 release, we provide here a new SPICE curated dataset, used to train new pre-trained models. |
| This dataset is based on the SPICE subset of the OMOL25 dataset, comprising approximately 2 million structures computed at the ωB97M-V/def2-TZVPD level of theory. |
| When compared to the data provided with the mlip v0.1.2 release [linked here](https://huggingface.co/datasets/InstaDeepAI/SPICE2-curated), |
| this version introduces the following modifications: |
| - **Updated data source:** Filtering is now conducted on the SPICE subset of OMOL25, replacing the original SPICE dataset. |
| - **Charged systems:** The dataset now explicitly includes charged systems. |
| - **Expanded chemical coverage:** The number of covered elements has grown from 12 to 17, through the addition of Ca, K, Li, Mg and Na. |
| ## Dataset Structure |
| The provided dataset is split into a training set, validation set and test set with a 90/9/1 split. The split was done per molecular |
| SMILES, ensuring that different conformations of the same molecule do not appear across sets. The final training set contains |
| 1,763,962 structures covering 17 chemical elements (B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si), the validation set |
| 172,838 structures across 17 elements, while the test set contains 17,477 structures across 13 elements (natural result of the per-SMILES split). |
| ## Filtering Process |
| The SPICE subset of OMOL25 was filtered by removing the following structures: |
| - **Unphysical structures:** Only keeping structures where all hydrogen atoms have exactly one bond. |
| - **High forces:** Applying a total force filter of 0.1 eV/Å and a maximum force filter of 15 eV/Å. |
| ## OMOL25 dataset source |
| https://doi.org/10.48550/arXiv.2505.08762 |
