Datasets:

colabfit
/

ChIMES_C_2.0-Small_2025

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: ChIMES C 2.0-Small 2025

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

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_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

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. 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 Lindsey, R. K., Goldman, N., and Fried, L. E. ChIMES C 2.0-Small 2025. ColabFit, 2025. https://doi.org/10.60732/ef8a9926