Add Ta_PINN_2021 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: gpl-2.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: Ta PINN 2021
+---
+### <details><summary>Cite this dataset </summary>Lin, Y., Pun, G. P. P., and Mishin, Y. _Ta PINN 2021_. ColabFit, 2023. https://doi.org/10.60732/7f6cac29</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_r6c6gt2s98xm_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Ta PINN 2021  
+### Description  
+A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal structures of Ta, 5 uniform deformation paths between pairs of structures, vacancies, interstitials, surfaces with low-index orientations, 4 symmetrical tilt grain boundaries, γ-surfaces on the (110) and (211) fault planes, a [111] screw dislocation, liquid Ta, and several isolated clusters containing from 2 to 51 atoms. Some of the supercells contain static atomic configurations. However, most are snapshots of ab initio MD simulations at different densities, and temperatures ranging from 293 K to 3300 K. The BCC structure was sampled in the greatest detail, including a wide range of isotropic and uniaxial deformations.  
+### Dataset authors  
+Yi-Shen Lin, Ganga P. Purja Pun, Yuri Mishin  
+### Publication  
+https://doi.org/10.1016/j.commatsci.2021.111180  
+### Original data link  
+https://doi.org/10.1016/j.commatsci.2021.111180  
+### License  
+GPL-2.0  
+### Number of unique molecular configurations  
+3191  
+### Number of atoms  
+135706  
+### Elements included  
+Ta  
+### Properties included  
+energy, 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:dfed7b8ccac0b00eddbb4904b929edb761a8ac5d4bb7b9a6a992fab62aa0dc9d
+size 3021512

cs/cs_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fc292c8fd90d1544d6fe8fa1ba3afa5b78b4bc77b4eba0a9b6e71e5cd60aa9ef
+size 11674

cs_co_map/cs_co_map_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:aa7c812a9aa4fa6d1803e025b97771612582f050d34754dc60006eed65fa58a7
+size 43399

ds.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:41bf54396a383713137a3807d8fdc2807abadd538e956d1291e56ed182b3ef15
+size 19131