Add Forces_are_not_enough 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: Forces are not enough
+---
+### <details><summary>Cite this dataset </summary>Fu, X., Wu, Z., Wang, W., Xie, T., Keten, S., Gomez-Bombarelli, R., and Jaakkola, T. _Forces are not enough_. ColabFit, 2023. https://doi.org/10.60732/62c08514</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_tku3ae1rtxiy_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Forces are not enough  
+### Description  
+Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations.  
+### Dataset authors  
+Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola  
+### Publication  
+https://doi.org/10.48550/arXiv.2210.07237  
+### Original data link  
+https://doi.org/10.5281/zenodo.7196767  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+294980  
+### Number of atoms  
+23733532  
+### Elements included  
+C, H, Li, N, O, P, S  
+### Properties included  
+energy, atomic forces, 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:301f60d2f1f15da826040f18571e1afaf614ea4d90305080aef166b932958083
+size 935002710

cs/cs_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:a30fd1bfe753bf0cfafb4a19c04f4b41e70644db29bd32b552e96b093994d1f5
+size 9003

cs_co_map/cs_co_map_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:3bc388fdcfc36a831091df356f7e77d43337ba3951d93cbebbd5cd0db9f22198
+size 3190618

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:40e8cbc27f3639e8264a25b00f491788be240b1804451d3fda07da9ca62b992d
+size 16954