Dataset

ChIMES_C_2.0-Small_2025


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Download Dataset Parquet Files 4.8 MB

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
ColabFit ID :
DS_bkm2tahmkd0o_0
Files :
colabfitspec.json
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.
Num. Configurations :
601
Num. Atoms :
117,976
Downloads :
0
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (100.0%)
Methods :
DFT-PBE
Software :
ChIMES
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 :
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