---
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: 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  
<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)