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+# For reference on dataset card metadata, see the spec: https://github.com/huggingface/hub-docs/blob/main/datasetcard.md?plain=1
+# Doc / guide: https://huggingface.co/docs/hub/datasets-cards
+{}
+---
+
+# 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