Add CGM-MLP_natcomm2023_Cu-C-O files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: mit
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: CGM-MLP natcomm2023 Cu-C-O
+---
+### <details><summary>Cite this dataset </summary>Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. _CGM-MLP natcomm2023 Cu-C-O_. ColabFit, 2024. https://doi.org/10.60732/215303a5</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_xho213jy5pf9_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+CGM-MLP natcomm2023 Cu-C-O  
+### Description  
+Training simulations from CGM-MLP_natcomm2023 of carbon on an oxygen-contaminated Cu surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces.  
+### Dataset authors  
+Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li  
+### Publication  
+https://doi.org/10.1038/s41467-023-44525-z  
+### Original data link  
+https://github.com/sjtudizhang/CGM-MLP  
+### License  
+MIT  
+### Number of unique molecular configurations  
+1717  
+### Number of atoms  
+387151  
+### Elements included  
+C, Cu, O  
+### 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 sha256:567ca127538d056d86373d23834dd9533ccd965f43b4f7e87a53859c06b7f808
+size 10733424

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:cd10d48a7fbe3c0a17ab6b10d16405211afcc5ec6538df35bff7b6bf08f09c2e
+size 18314