Add Paramagnetic_lanthanide_compounds files

README.md

@@ -0,0 +1,59 @@
+---
+configs:
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: main
+  data_files: "co/*.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: Paramagnetic lanthanide compounds
+---
+### <details><summary>Cite this dataset </summary>Alnami, B., Kragskow, J. G. C., Staab, J. K., Skelton, J. M., and Chilton, N. F. _Paramagnetic lanthanide compounds_. ColabFit, 2024. https://doi.org/10.60732/cd8c58b7</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_cm3cr5kgqomw_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Paramagnetic lanthanide compounds  
+### Description  
+This dataset is composed of fully-deuterated Gd(III) analogue d-[GdL] in a variety of solvent materials, including MeOH, D2O and d6-DMSO.  
+### Dataset authors  
+Barak Alnami, Jon G. C. Kragskow, Jakob K. Staab, Jonathan M. Skelton, Nicholas F. Chilton  
+### Publication  
+https://doi.org/10.48420/22015322.v1  
+### Original data link  
+https://doi.org/10.1021/jacs.3c01342  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+41746  
+### Number of atoms  
+28418566  
+### Elements included  
+C, Gd, H, N, O, S  
+### 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 sha256:990db325fb746a4bf47f913fd75e8e8e356fcc08da5020e6c42b7b93dc586027
+size 722618930

cs/cs_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3e80f8a517df1d53cc422f4eaee930ad99b3cce270c19a7ded13ac3234da3902
+size 8232

cs_co_map/cs_co_map_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:80f9d23f0e0589a94b1ceeb6473b808368084e6ce7d31db59224c2c2dfe551c5
+size 518626

ds.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:005fb4cdbbd9ea79da1c4847659c3100fbd2e4119b5e1968851619e35493cf50
+size 16641