Create README.md

Short description of the SPICE2_curated dataset

README.md

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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
+The provided dataset is based on the version 2 SPICE dataset. The SPICE dataset was chosen for its diversity, both in chemical and conformational space,
+compromising of approximately 2 million structures computed at the ωB97M-D3(BJ)/def2-TZVPPD level of theory.
+## Dataset Structure
+The provided dataset is split into a training set and a validation set with a 95/5 split. The split was done per molecular
+SMILES, insuring that different conformations of the same molecule do not appear in both the training and
+validation set. The training set contains 1 737 896 structures and the validation set  87 922 structures.
+## Filtering Process
+The version 2 SPICE dataset was filtered by removing the following structures:
+- **Unphysical structures:** Only keeping structures where all hydrogen atoms have exactly one bond (removing 42 689 structures). 
+- **Charged systems:** Removing all charged systems (removing 142 647 structures).
+- **High forces:** Applying a total force filter of 0.1 eV/A and a maximum force filter of 15 eV/A (removing 1 024 structures).
+## Version 2 SPICE dataset source
+https://pubs.acs.org/doi/10.1021/acs.jctc.4c00794