Add Cu_FHI-aims_NPJCM_2021 files

README.md

@@ -0,0 +1,55 @@
+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: Cu FHI-aims NPJCM 2021
+---
+### <details><summary>Cite this dataset </summary>Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C., and Drautz, R. _Cu FHI-aims NPJCM 2021_. ColabFit, 2023. https://doi.org/10.60732/c712b78a</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_39v8vn61tlzl_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Cu FHI-aims NPJCM 2021  
+### Description  
+Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.  
+### Dataset authors  
+Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz  
+### Publication  
+https://doi.org/10.1038/s41524-021-00559-9  
+### Original data link  
+https://doi.org/10.5281/zenodo.4734035  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+46327  
+### Number of atoms  
+307430  
+### Elements included  
+Cu  
+### 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

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5ee7f2cc513c47bd67c2cae020418fec0eb83f53b4adc3143279a928ff53bf7e
+size 31020176

ds.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f6a10adfe49867b0f38d5d7fd1d875b051be0f6097457975d21ba6d2a23e3d8c
+size 17165