Datasets:

colabfit
/

Paramagnetic_lanthanide_compounds

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

Cite this dataset
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

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

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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

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).

Cite this dataset 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