Name: 23-Single-Element-DNPs all trajectories
License: GPL-3.0

Dataset

23-Single-Element-DNPs_all_trajectories

Name	23-Single-Element-DNPs_all_trajectories
Extended ID	23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Description	The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.
Authors	Christopher M. Andolina Wissam A. Saidi
DOI	None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs all trajectories." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset.
Property Types	atomic_forces cauchy_stress energy
Elements	Ag (3.13%) Al (6.14%) Au (3.44%) Co (3.25%) Cu (12.36%) Ge (3.28%) I (4.53%) Kr (4.14%) Li (4.04%) Mg (2.43%) Mo (2.86%) Nb (2.33%) Ni (3.2%) Os (2.22%) Pb (2.38%) Pd (7.32%) Pt (7.92%) Re (5.68%) Sb (4.7%) Sr (3.11%) Ti (2.53%) Zn (4.81%) Zr (4.2%)
Number of Property Objects	110,249
Number of Configurations	108,644
Number of Atoms	2,352,424
Links	https://github.com/saidigroup/23-Single-Element-DNPs https://doi.org/10.1039/D3DD00046J
Configuration Sets by Name	23-Single-Element-DNPs_all_trajectories_Ag — Trajectories of element Ag from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Al — Trajectories of element Al from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Au — Trajectories of element Au from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Co — Trajectories of element Co from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Cu — Trajectories of element Cu from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Ge — Trajectories of element Ge from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_I — Trajectories of element I from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Kr — Trajectories of element Kr from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Li — Trajectories of element Li from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Mg — Trajectories of element Mg from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Mo — Trajectories of element Mo from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Nb — Trajectories of element Nb from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Ni — Trajectories of element Ni from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Os — Trajectories of element Os from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Pb — Trajectories of element Pb from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Pd — Trajectories of element Pd from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Pt — Trajectories of element Pt from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Re — Trajectories of element Re from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Sb — Trajectories of element Sb from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Sr — Trajectories of element Sr from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Ti — Trajectories of element Ti from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Zn — Trajectories of element Zn from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Zr — Trajectories of element Zr from 23-Single-Element-DNPs_all_trajectories
Configuration Sets by ID	CS_23-Single-Element-DNPs_all_trajectories_Ag_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Al_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Au_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Co_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Cu_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Ge_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_I_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Kr_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Li_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Mg_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Mo_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Nb_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Ni_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Os_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Pb_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Pd_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Pt_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Re_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Sb_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Sr_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Ti_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Zn_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Zr_DS_whwcq2rzt2of_0
Property Objects	Too many to display
ColabFit ID	DS_whwcq2rzt2of_0
Files	colabfitspec.json

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