Add mlearn_Ge_train 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: bsd-3-clause
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: mlearn Ge train
+---
+### <details><summary>Cite this dataset </summary>Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. _mlearn Ge train_. ColabFit, 2023. https://doi.org/10.60732/4552d3fd</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_ot3m0rxle8fs_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+mlearn Ge train  
+### Description  
+A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ge configurations  
+### Dataset authors  
+Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong  
+### Publication  
+https://doi.org/10.1021/acs.jpca.9b08723  
+### Original data link  
+https://github.com/materialsvirtuallab/mlearn/tree/master/data  
+### License  
+BSD-3-Clause  
+### Number of unique molecular configurations  
+228  
+### Number of atoms  
+14072  
+### Elements included  
+Ge  
+### 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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+oid sha256:7bfa219fbb51e53ad24074355f1d979e4e76e6fba57a441ac5da532a3bb3572a
+size 693046

cs/cs_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:552cd1b2107303117a5f3bb3ee450f2470ab2c1bf9c4878357082182ed1a6dea
+size 8744

cs_co_map/cs_co_map_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:61c79ec282f885d17e1cf01ef53dae1337dfef969fb6ce7098203289f5508b80
+size 4052

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:398dc1f5718fd1470f8509138370353e054f71d113249eab1a1468010c62f151
+size 17637