Add DAS_MLIP_CoSb_MgSb files

README.md

@@ -0,0 +1,59 @@
+---
+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: DAS MLIP CoSb MgSb
+---
+### <details><summary>Cite this dataset </summary>Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. _DAS MLIP CoSb MgSb_. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d</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_eyo7scxvrfq0_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+DAS MLIP CoSb MgSb  
+### Description  
+Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP).  
+### Dataset authors  
+Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang, Wenqing Zhang  
+### Publication  
+https://doi.org/10.1103/PhysRevB.104.094310  
+### Original data link  
+https://doi.org/10.1103/PhysRevB.104.094310  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+846  
+### Number of atoms  
+247744  
+### Elements included  
+Mg, Sb  
+### 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:bd4b4312515c78d4ae4fe0dec3c227d624b67f69a3c66fc16fad28fc74dc86c1
+size 11769639

cs/cs_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:92cf071b046f6d2c40de08d34990e7bfc1ebb4cbe3b1c2f2b1ed5a745f702692
+size 7649

cs_co_map/cs_co_map_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1478457ad547fb5c161d52a7ac38c1f9c7451e90f272492d29dd62d8038fbaa6
+size 11863

ds.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c1574b7ecccd8469f554adbe9d32edef5534e7968b2ec880667be9b4b1bfbf15
+size 16526