Add Vector-QM24_DMC files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: Vector-QM24 DMC
+---
+### <details><summary>Cite this dataset </summary>Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. _Vector-QM24 DMC_. ColabFit, 2025. https://doi.org/None</details>  
+#### This dataset has been curated and formatted for the ColabFit Exchange  
+#### This dataset is also available on the ColabFit Exchange:  
+https://materials.colabfit.org/id/DS_dbso1owsqbwv_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Vector-QM24 DMC  
+### Description  
+Lowest-energy structures with up to 4 heavy atoms from Vector-QM24 (VQM24) with properties calculated using diffusion quantum Monte Carlo (DMC) after DFT optimization. Vector-QM24 is a quantum chemistry dataset of ~836 thousand small organic and inorganic molecules. Dataset covers all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br.  
+### Dataset authors  
+Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld  
+### Publication  
+https://doi.org/10.1038/s41597-025-05428-4  
+### Original data link  
+https://doi.org/10.5281/zenodo.15442257  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+10780  
+### Number of atoms  
+79933  
+### Elements included  
+Br, C, Cl, F, H, N, O, P, S, Si  
+### Properties included  
+energy  
+<br>
+<hr>  
+
+# Usage  
+- `ds.parquet` : Aggregated dataset information.  
+- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata.  
+- `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset.  
+- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined).  
+<br>
+#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:  
+- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)  
+- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)  
+- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)  
+- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)  
+- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)  

co/co_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:efc68754ce86a02eeb4cf72de9fb2af8c07a05ea7d901f7f5ab8c3ad6cbfebc6
+size 5596105

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:266968b479c7ea4e441c6037b473221b736ba239c0222db0f8de5176bea83ce1
+size 22884