Dataset

23-Single-Element-DNPs_RSCDD_2023-Co




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Name :
23-Single-Element-DNPs_RSCDD_2023-Co
ColabFit ID :
Description :
Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
Authors :
Christopher M. Andolina, Wissam A. Saidi
DOI :
10.60732/15bb1dca https://commons.datacite.org/doi.org/10.60732/15bb1dca https://doi.datacite.org/dois/10.60732%2F15bb1dca https://doi.org/10.60732/15bb1dca Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs RSCDD 2023-Co." ColabFit, 2023. https://doi.org/10.60732/15bb1dca.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
3,337
Num. Atoms :
67,026
Downloads :
57
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Co (100.0%)
Methods :
DFT-PBE
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

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