Dataset

23-Single-Element-DNPs_RSCDD_2023-Kr



Download Dataset XYZ files Download Dataset Parquet files

Name 23-Single-Element-DNPs_RSCDD_2023-Kr
Extended ID 23-Single-Element-DNPs_RSCDD_2023-Kr__Andolina-Saidi__DS_omnl1yy49sdh_0
Description Configurations of Kr 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 10.60732/6a060a77
https://commons.datacite.org/doi.org/10.60732/6a060a77
https://doi.datacite.org/dois/10.60732%2F6a060a77
https://doi.org/10.60732/6a060a77

Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs RSCDD 2023-Kr." ColabFit, 2023. https://doi.org/10.60732/6a060a77.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Kr (100.0%)
Number of Configurations 2,975
Number of Atoms 97,920
Links https://github.com/saidigroup/23-Single-Element-DNPs
https://doi.org/10.1039/D3DD00046J
Configuration Sets by Name 23-Single-Element-DNPs_RSCDD_2023_Kr_initial — Initial training configurations of Kr from 23-Single-Element-DNPs_RSCDD_2023
23-Single-Element-DNPs_RSCDD_2023_Kr_adaptive — Adaptive training configurations of Kr from 23-Single-Element-DNPs_RSCDD_2023
Configuration Sets by ID CS_ngfeueamq03b_0
CS_ul6m9ywmc6fr_0
Calculated Properties
ColabFit ID DS_omnl1yy49sdh_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.