Add QM7b_AlphaML files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: configuration_sets
+  data_files: "cs/*.parquet"
+- config_name: config_set_mapping
+  data_files: "cs_co_map/*.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: QM7b AlphaML
+---
+### <details><summary>Cite this dataset </summary>Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. _QM7b AlphaML_. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7</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_3a5xucj4yqa8_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+QM7b AlphaML  
+### Description  
+Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.  
+### Dataset authors  
+Yang Yang, Ka Un Lao, David M. Wilkins, Andrea Grisafi, Michele Ceriotti, Robert A. DiStasio Jr  
+### Publication  
+https://doi.org/10.1038/s41597-019-0157-8  
+### Original data link  
+https://doi.org/10.24435/materialscloud:2019.0002/v3  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+7255  
+### Number of atoms  
+112218  
+### Elements included  
+C, Cl, H, N, O, S  
+### Properties included  
+energy, cauchy stress  
+<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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+oid sha256:803e2b947d3f666fa5a1ccfff60b9e623a475f27a2460f788e45ec87721332ff
+size 19834171

cs/cs_0.parquet

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+oid sha256:f80913113de642667b9a93cd0e26241ac8dde22df4744685ddac1badc7043bf2
+size 7979

cs_co_map/cs_co_map_0.parquet

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+oid sha256:c624c6b6a4f8976ea6db45062c053fe182b45de2d85eeac8e33aacbe967f87f2
+size 91488

ds.parquet

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+size 16627