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End of preview. Expand in Data Studio
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
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/cd8c58b7This 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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https://materials.colabfit.org
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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