Add Nb_PRM2019 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: Nb PRM2019
+---
+### <details><summary>Cite this dataset </summary>Byggmästar, J., Nordlund, K., and Djurabekova, F. _Nb PRM2019_. ColabFit, 2023. https://doi.org/10.60732/a90f7f6e</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_tbpx3pawtlgt_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Nb PRM2019  
+### Description  
+This dataset was designed to enable machine-learning of Nb elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.  
+### Dataset authors  
+Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova  
+### Publication  
+https://doi.org/10.1103/PhysRevMaterials.4.093802  
+### Original data link  
+https://gitlab.com/acclab/gap-data/-/tree/master/  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+3787  
+### Number of atoms  
+45641  
+### Elements included  
+Nb  
+### 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 sha256:8be22426c44d8d008fc05ac4357b6f6712a904e995a69c3cc00b895b86da9847
+size 3515860

cs/cs_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:402d56853974638aebdb6e475405a5135c7cc3baf521d4163f1d596032736051
+size 10383

cs_co_map/cs_co_map_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7cae369d98b023f3a64220e16215c370e835dfab47456cc290d5c325d89e4954
+size 50324

ds.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:71ae380a0375564a3963dd3c2f7709fd608dc02e3dd77a7c34ccfb64b9f4b77c
+size 17634