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

Dataset card Data Studio Files Community
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Ni16
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MD_1213582242930949697188121
2024-08-16T14:38:43
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MD_6140727495363540633599620
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[ "Ni_iter0_Ni_iter0_T1750_5_mp-1094136_elastic_B222_dist03_1_0" ]
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2023-12-01T22:55:26
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CO_1780788175410542041869374
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
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2024-08-16T14:20:53
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2023-12-01T22:55:26
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CO_3784807030436382246948657
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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Ni
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CO_4594957338819645232579837
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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2024-08-16T14:20:38
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CO_1071925094241719856734122
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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2024-08-16T15:02:34
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2023-12-01T22:55:26
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CO_1272841354317102945367664
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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MD_1213582242930949697188121
2024-08-16T15:38:05
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PO_1299592558128564187250470
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MD_7212896525036108519471547
null
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2023-12-01T22:55:26
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CO_6043817898923549257777304
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
2024-08-16T14:23:21
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PO_3405396561352580520807781
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MD_1229072388698067718151592
null
[ "Ni_iter1_Ni_0_mp-23_interstitials_FCC2_db100_1750_5" ]
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2023-12-01T22:55:26
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CO_4285959757245643669378229
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
Ni16
Ni
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MD_1213582242930949697188121
2024-08-16T14:30:35
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PO_9082211268690605483817442
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MD_9779790798079339782879715
null
[ "Ni_iter0_Ni_iter0_T1750_4_mp-1014111_elastic_B222_dist03_0_19" ]
[ "DS_nue14kckbkdh_0" ]
2023-12-01T22:55:26
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CO_9632132131059533282981587
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" ]
1
3,817
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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
2024-08-16T15:06:28
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2023-12-01T22:55:26
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CO_3519948603154366703619450
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
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MD_1213582242930949697188121
2024-08-16T14:26:37
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MD_9779790798079339782879715
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2023-12-01T22:55:26
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CO_6872513375120604251684564
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
2024-08-16T15:04:11
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PO_6235213256942311696868664
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MD_9779790798079339782879715
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[ "Ni_iter0_Ni_iter0_T437_4_mp-1014111_vacancies_Vac_0_14" ]
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2023-12-01T22:55:26
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CO_1010543867508766230778641
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