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Cite this dataset
Lindsey, R. K., Goldman, N., and Fried, L. E. ChIMES C 2.0-Small 2025. ColabFit, 2025. https://doi.org/10.60732/ef8a9926
Cite this dataset
Lindsey, R. K., Goldman, N., and Fried, L. E. ChIMES C 2.0-Small 2025. ColabFit, 2025. https://doi.org/10.60732/ef8a9926This dataset has been curated and formatted for the ColabFit Exchange
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https://materials.colabfit.org/id/DS_bkm2tahmkd0o_0
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Dataset Name
ChIMES C 2.0-Small 2025
Description
The ChIMES C 2.0 Small dataset consists of initial structures of carbon calculated at the DFT level using VASP and trajectories produced using the ChIMES model. See links for the model code and ChIMES simulation evaluation library.
Dataset authors
Rebecca K. Lindsey, Nir Goldman, Laurence E. Fried
Publication
https://doi.org/10.1038/s41524-024-01497-y
License
CC-BY-4.0
Number of unique molecular configurations
601
Number of atoms
117976
Elements included
C
Properties included
energy, atomic forces, cauchy stress
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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