Datasets:
colabfit
/
23-Single-Element-DNPs_RSCDD_2023-Ni

Dataset card Data Studio Files Community
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2023-12-01T22:55:26
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23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2023-12-01T22:55:26
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23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T14:12:17
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CO_1198192953660552329267687
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:11:53
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2023-12-01T22:55:26
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CO_3942719022706660493751251
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:18:55
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MD_6140727495363540633599620
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2023-12-01T22:55:26
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CO_6520295326952657298301121
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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[ "Ni_iter0_Ni_iter0_T437_4_mp-1014111_elastic_B222_dist03_5_4" ]
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2023-12-01T22:55:26
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CO_8200834393477665987906039
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:37:46
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2023-12-01T22:55:26
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CO_1301512528503914773373318
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
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MD_1213582242930949697188121
2024-08-16T14:37:41
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MD_4344208784001717795889537
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2023-12-01T22:55:26
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CO_3686281282325451048091258
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:51:35
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PO_5832846800455289633048911
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MD_9779790798079339782879715
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[ "Ni_iter0_Ni_iter0_T437_4_mp-1014111_elastic_B222_dist03_1_15" ]
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2023-12-01T22:55:26
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CO_1044291862656967000134824
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
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2023-12-01T22:55:26
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CO_1296386766654290303716520
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
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2023-12-01T22:55:26
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CO_3812742141403846046144170
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:53:39
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2023-12-01T22:55:26
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CO_4442392103022961649306090
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2024-08-16T15:34:22
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2023-12-01T22:55:26
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CO_1174654452536414334286912
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:30:32
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MD_4344208784001717795889537
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2023-12-01T22:55:26
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CO_2095568774934201019048144
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:32:24
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2023-12-01T22:55:26
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CO_4709260012790969239420759
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni32
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MD_1213582242930949697188121
2024-08-16T15:30:32
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PO_9070663428107181023793855
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MD_7212896525036108519471547
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[ "Ni_iter0_Ni_iter0_T1750_0_mp-23_elastic_B222_dist03_2_15" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_1322926015203959518294913
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
A
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MD_1213582242930949697188121
2024-08-16T14:46:18
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PO_9470458008130941689822704
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MD_1094179060426286872346705
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[ "Ni_iter3_Ni_iter3_1_mp-10257_elastic_B222_dist03_1_437_7" ]
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2023-12-01T22:55:26
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CO_4840893892507138418737244
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T14:55:40
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PO_9814623573925142394455489
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MD_9779790798079339782879715
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[ "Ni_iter0_Ni_iter0_T437_4_mp-1014111_elastic_B222_dist03_3_14" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_3700883147857556381081021
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:21:31
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MD_7212896525036108519471547
null
[ "Ni_iter0_Ni_iter0_T1750_0_mp-23_elastic_B222_dist03_7_1" ]
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2023-12-01T22:55:26
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CO_6057084725804189008191526
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:26:20
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MD_7212896525036108519471547
null
[ "Ni_iter0_Ni_iter0_T437_0_mp-23_elastic_B222_dist03_7_10" ]
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2023-12-01T22:55:26
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CO_9057535713265369487277784
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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Ni
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2024-08-16T14:25:08
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[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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MD_1213582242930949697188121
2024-08-16T14:19:23
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2023-12-01T22:55:26
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CO_4656946715750190044006682
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2024-08-16T15:23:04
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2023-12-01T22:55:26
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CO_1054974457117435964579310
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T15:18:25
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MD_1335738535281727543802207
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2023-12-01T22:55:26
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CO_6728158168335620423121250
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T15:35:17
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MD_1476241874063596347438319
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2023-12-01T22:55:26
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CO_7069184312589054308513560
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T14:42:07
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MD_9779790798079339782879715
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2023-12-01T22:55:26
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CO_1836664178114382219828095
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:14:56
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MD_7212896525036108519471547
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2023-12-01T22:55:26
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CO_1064610845974257735329192
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:28:17
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PO_9045166547528649434063390
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MD_9779790798079339782879715
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2023-12-01T22:55:26
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CO_1093221920341763641086644
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T14:38:12
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PO_4455794468978389484201021
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MD_5254385145730000393819070
null
[ "Ni_iter0_Ni_iter0_T1750_1_mp-10257_elastic_B222_dist03_6_10" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_4852589910892831425744968
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
[ "Ni" ]
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:16:48
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PO_9863457498196870482618676
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MD_7254722095552994262685996
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2023-12-01T22:55:26
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CO_3597561757924960969475324
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni33
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MD_1213582242930949697188121
2024-08-16T14:20:09
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MD_7212896525036108519471547
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2023-12-01T22:55:26
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CO_6082425086308508335015187
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T15:21:37
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[ "Ni_iter1_Ni_1_mp-10257_elastic_B222_dist03_2_1750_2" ]
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2023-12-01T22:55:26
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CO_2535543852044563990062066
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:55:43
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PO_6721384576282899493856380
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MD_1091355767366046379991581
null
[ "Ni_iter3_Ni_iter3_2_mp-1008728_elastic_B222_dist03_6_1750_2" ]
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2023-12-01T22:55:26
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CO_2267565758366484288580252
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T15:20:28
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PO_2392723441786113387299589
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MD_1229072388698067718151592
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[ "Ni_iter3_Ni_iter3_0_mp-23_elastic_B222_dist03_10_1750_6" ]
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2023-12-01T22:55:26
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CO_7043141833287376516171414
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni33
Ni
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2024-08-16T14:58:24
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2023-12-01T22:55:26
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CO_5682652373294171161021965
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:24:34
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2023-12-01T22:55:26
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CO_7904432087801597404570850
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:38:07
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PO_1320964469319127828539434
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MD_9779790798079339782879715
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2023-12-01T22:55:26
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CO_3871143881534403024471380
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:25:39
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PO_4246650585069071389087352
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MD_2005025165069104652544104
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[ "Ni_iter1_Ni_2_mp-1008728_elastic_B222_dist03_0_437_5" ]
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2023-12-01T22:55:26
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CO_7413421227999602261538410
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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MD_1213582242930949697188121
2024-08-16T14:55:15
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PO_5763811247816446442700528
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MD_1229072388698067718151592
null
[ "Ni_iter1_Ni_0_mp-23_elastic_B222_dist03_4_1750_2" ]
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2023-12-01T22:55:26
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CO_1674813516063316790362949
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:01:06
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MD_7212896525036108519471547
null
[ "Ni_iter0_Ni_iter0_T1750_0_mp-23_elastic_B222_dist03_1_6" ]
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2023-12-01T22:55:26
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CO_5521391002428094762237464
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:38:55
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MD_7212896525036108519471547
null
[ "Ni_iter0_Ni_iter0_T1750_0_mp-23_interstitials_FCC2_db111_11" ]
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2023-12-01T22:55:26
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CO_1087981718633396257443990
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T15:32:18
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MD_9779790798079339782879715
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[ "Ni_iter0_Ni_iter0_T437_4_mp-1014111_elastic_B222_dist03_5_9" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_9817352164839747517469916
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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CO_1509488250328531792362473
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
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2023-12-01T22:55:26
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CO_1238947489726158015485585
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:50:02
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PO_9021239644491622605965339
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MD_1476241874063596347438319
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2023-12-01T22:55:26
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CO_9953336274314625716236293
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:37:09
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MD_1476241874063596347438319
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2023-12-01T22:55:26
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CO_6869151109241077010456488
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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MD_1213582242930949697188121
2024-08-16T15:39:23
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2023-12-01T22:55:26
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CO_9928369610235414196788718
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:23:11
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PO_5391468916536141396971723
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2023-12-01T22:55:26
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CO_1165179867245671320034331
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:57:42
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2023-12-01T22:55:26
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23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:49:13
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2023-12-01T22:55:26
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CO_1828604787455477113880915
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:29:49
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2023-12-01T22:55:26
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CO_2427706523458709778125793
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:07:20
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CO_3488347711823017023804692
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2024-08-16T14:58:47
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2023-12-01T22:55:26
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CO_1301082668737298067047969
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T15:34:58
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2023-12-01T22:55:26
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CO_6848222553898558125834122
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T14:49:10
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2023-12-01T22:55:26
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CO_9485627478191641419021350
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T14:20:26
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MD_9779790798079339782879715
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2023-12-01T22:55:26
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CO_6878174743679415373372804
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T14:40:16
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PO_1447438959821387361176163
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MD_7062696260770034239037540
null
[ "Ni_iter3_Ni_iter3_1_mp-10257_elastic_B222_dist03_5_1750_2" ]
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2023-12-01T22:55:26
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CO_5859712878801648072467590
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:37:11
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PO_6980694483683408251709065
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MD_1224209468321307231874454
null
[ "Ni_iter1_Ni_0_mp-23_elastic_B222_dist03_1_437_1" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_5075347904521333512114371
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:27:08
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PO_2857721093525435948431074
{"materials-project-id": "mp-23", "temperature": 437, "hash": "12242094683213072318744549609028821275878984486858867761098192731041615804204970250680857318130908405350364488396505541692761387034388354952175441114161075", "id": "MD_1224209468321307231874454"}
MD_1224209468321307231874454
null
[ "Ni_iter1_Ni_0_mp-23_elastic_B222_dist03_5_437_7" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_7145731389540882831410298
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni32
Ni
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MD_1213582242930949697188121
2024-08-16T14:17:42
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MD_7212896525036108519471547
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[ "Ni_iter0_Ni_iter0_T437_0_mp-23_elastic_B222_dist03_6_5" ]
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2023-12-01T22:55:26
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CO_4846923753869306977377944
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni32
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MD_1213582242930949697188121
2024-08-16T14:52:05
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MD_1229072388698067718151592
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[ "Ni_iter1_Ni_0_mp-23_elastic_B222_dist03_4_1750_0" ]
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2023-12-01T22:55:26
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CO_2882918995336094405627042
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:41:18
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MD_1224209468321307231874454
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2023-12-01T22:55:26
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CO_5652581647612641380012241
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T15:32:13
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2023-12-01T22:55:26
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CO_1061043283111662230787083
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:17:46
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null
[ "Ni_iter0_Ni_iter0_T1750_1_mp-10257_elastic_B222_dist03_10_11" ]
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2023-12-01T22:55:26
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CO_4017228826181471066131653
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T15:12:13
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PO_1143697422241066235131953
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MD_1229072388698067718151592
null
[ "Ni_iter1_Ni_0_mp-23_elastic_B222_dist03_5_1750_1" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_1202168260273453880685875
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:13:39
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2023-12-01T22:55:26
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CO_2072641662935909152987674
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T14:56:08
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MD_1091355767366046379991581
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2023-12-01T22:55:26
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CO_2774789182442031321422635
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T15:39:26
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null
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2023-12-01T22:55:26
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CO_4891519531383889808092086
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
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MD_1213582242930949697188121
2024-08-16T15:05:33
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2023-12-01T22:55:26
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23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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MD_1213582242930949697188121
2024-08-16T14:54:54
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2023-12-01T22:55:26
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CO_6796285024355916725349828
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:45:15
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2023-12-01T22:55:26
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CO_1280636405469540773028208
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:18:29
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2023-12-01T22:55:26
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CO_8884850193965491008096821
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:52:19
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2023-12-01T22:55:26
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CO_6587716009601579716939283
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni15
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MD_1213582242930949697188121
2024-08-16T14:54:31
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2023-12-01T22:55:26
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CO_5253376329212117403764094
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:24:42
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MD_1224209468321307231874454
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2023-12-01T22:55:26
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CO_1084547476424812336400462
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:12:08
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MD_6140727495363540633599620
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[ "Ni_iter0_Ni_iter0_T1750_5_mp-1094136_elastic_B222_dist03_9_10" ]
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2023-12-01T22:55:26
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CO_1041952659827909191208242
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
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MD_1213582242930949697188121
2024-08-16T14:11:42
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PO_9859671703674077507048439
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MD_9779790798079339782879715
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2023-12-01T22:55:26
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CO_1812312938112467388583754
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:58:36
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MD_6140727495363540633599620
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2023-12-01T22:55:26
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CO_8950504188554168237437710
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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MD_1213582242930949697188121
2024-08-16T15:17:18
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2023-12-01T22:55:26
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CO_4937584796945570138380560
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:33:30
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2023-12-01T22:55:26
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CO_4900740042864104488791499
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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2024-08-16T14:55:58
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2023-12-01T22:55:26
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CO_5517875171278371305627734
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
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2024-08-16T15:18:18
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2023-12-01T22:55:26
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CO_6254869940470629368423158
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
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MD_1213582242930949697188121
2024-08-16T14:21:37
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2023-12-01T22:55:26
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CO_9920580388080372203225682
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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Ni
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MD_1213582242930949697188121
2024-08-16T15:25:51
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PO_1225294253157857072609236
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MD_1476241874063596347438319
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2023-12-01T22:55:26
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CO_1218952550110389871745693
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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MD_1213582242930949697188121
2024-08-16T14:22:31
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MD_6140727495363540633599620
null
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2023-12-01T22:55:26
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CO_7578863403157029030322592
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
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MD_1213582242930949697188121
2024-08-16T14:23:27
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PO_3313536237377971208520460
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MD_9779790798079339782879715
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2023-12-01T22:55:26
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CO_8056337925784363760627216
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T15:29:32
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CO_1255753632053660094940288
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2024-08-16T14:19:02
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2023-12-01T22:55:26
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CO_4187538375091373549774216
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T14:30:32
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MD_6140727495363540633599620
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2023-12-01T22:55:26
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CO_2098878008436077462982250
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:14:08
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MD_7212896525036108519471547
null
[ "Ni_iter0_Ni_iter0_T1750_0_mp-23_elastic_B222_dist03_8_8" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_4105406691345660987428649
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni33
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MD_1213582242930949697188121
2024-08-16T14:59:15
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MD_7212896525036108519471547
null
[ "Ni_iter0_Ni_iter0_T437_0_mp-23_interstitials_FCC2_db110_10", "Ni_iter0_Ni_iter0_T437_0_mp-23_interstitials_FCC2_db110_12" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_6673257032528845602402724
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
[ "Ni" ]
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2023-12-01T17:55:36
[ [ 1, 1, 1 ] ]
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2023
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/b184fffc
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
A
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2024-08-16T15:26:09
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MD_7062696260770034239037540
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2023-12-01T22:55:26
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CO_1116213643207389637086667
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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MD_1213582242930949697188121
2024-08-16T14:22:09
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2023-12-01T22:55:26
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CO_7325632237042890161561880
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:28:42
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MD_5254385145730000393819070
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2023-12-01T22:55:26
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CO_2441257803224581845774443
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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2024-08-16T15:41:53
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2023-12-01T22:55:26
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23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:45:19
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2023-12-01T22:55:26
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CO_1060711662589100797400598
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T15:33:42
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MD_1091355767366046379991581
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2023-12-01T22:55:26
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CO_3682408160969461998858247
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
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MD_1213582242930949697188121
2024-08-16T14:54:25
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PO_5794796382683599021154638
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[ "Ni_iter1_Ni_4_mp-1014111_elastic_B222_dist03_11_1750_6" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_3881915249209105368611341
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni32
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MD_1213582242930949697188121
2024-08-16T14:29:06
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MD_7212896525036108519471547
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[ "Ni_iter0_Ni_iter0_T1750_0_mp-23_elastic_B222_dist03_2_2" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_8513334367881325916151850
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
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2023-12-01T17:55:36
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/b184fffc
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0
Ni16
Ni
A
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MD_1213582242930949697188121
2024-08-16T14:53:38
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MD_7254722095552994262685996
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[ "Ni_iter0_Ni_iter0_T1750_2_mp-1008728_elastic_B222_dist03_11_8" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_7742167801837042210577329
23-Single-Element-DNPs_RSCDD_2023-Ni
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ni 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.
[ "Ni" ]
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2023-12-01T17:55:36
[ [ 1, 1, 1 ] ]
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_nue14kckbkdh_0
23-Single-Element-DNPs_RSCDD_2023-Ni__Andolina-Saidi__DS_nue14kckbkdh_0