Dataset

ChIMES_C_2.0-Small_2025


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Species content of dataset


Name :
ChIMES_C_2.0-Small_2025
Authors :
Rebecca K. Lindsey, Nir Goldman, Laurence E. Fried
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.
DOI :
https://doi.org/10.60732/ef8a9926 https://commons.datacite.org/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.
ColabFit ID :
DS_bkm2tahmkd0o_0
Extended ID :
ChIMES_C_2.0-Small_2025__Lindsey-Goldman-Fried__DS_bkm2tahmkd0o_0
Date Added :
2025-07-29
License :
CC-BY-4.0
Downloads :
33
Num. Configurations :
601
Num. Atoms :
117,976
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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