Dataset
ChIMES_C_2.0-Small_2025
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Species content of dataset
| Name | ChIMES_C_2.0-Small_2025 |
|---|---|
| Extended ID | ChIMES_C_2.0-Small_2025__Lindsey-Goldman-Fried__DS_bkm2tahmkd0o_0 |
| 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. |
| Authors |
Rebecca K. Lindsey Nir Goldman Laurence E. Fried |
| DOI |
10.60732/ef8a9926
https://commons.datacite.org/doi.org/10.60732/ef8a9926 https://doi.datacite.org/dois/10.60732%2Fef8a9926 https://doi.org/10.60732/ef8a9926 Cite as: Lindsey, R. K., Goldman, N., and Fried, L. E. "ChIMES C 2.0-Small 2025." ColabFit, 2025. https://doi.org/10.60732/ef8a9926. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (100.0%)
|
| Number of Configurations | 601 |
| Number of Atoms | 117,976 |
| Publication Link | https://doi.org/10.1038/s41524-024-01497-y |
| Other Links |
https://github.com/rk-lindsey/chimes_calculator https://github.com/rk-lindsey/chimes_lsq |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_bkm2tahmkd0o_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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