Add Carbon_GAP_JCP_2020_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: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: Carbon GAP JCP 2020 train
+---
+### <details><summary>Cite this dataset </summary>Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. _Carbon GAP JCP 2020 train_. ColabFit, 2023. https://doi.org/10.60732/9d095830</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_sz9me9r61581_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Carbon GAP JCP 2020 train  
+### Description  
+Training data generated for GAP-20. GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.  
+### Dataset authors  
+Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides  
+### Publication  
+https://doi.org/10.1063/5.0005084  
+### Original data link  
+https://www.repository.cam.ac.uk/handle/1810/307452  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+6088  
+### Number of atoms  
+400275  
+### Elements included  
+C  
+### 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 sha256:261e4390fc043ea533211c0cdb93cc3e8543ff200e0dacc40bf07eadfa15ff1b
+size 18725842

cs/cs_0.parquet

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+oid sha256:520cdc35b739da6394e8eb0dd29f87b646637dcefe6886c2ed2e8aa86fd005e0
+size 9422

cs_co_map/cs_co_map_0.parquet

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+oid sha256:7a4cc0069071610974326f49caed24fbe2e98b106d60bd8e8e729a1d781c7dec
+size 38174

ds.parquet

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+oid sha256:f76f8437f8d70977cc0dcdf03169df1d46545f47704b7ae7d1cc26830fae72e3
+size 17703