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

Dataset card Data Studio Files
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CO_1088238242876226739989866
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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CO_1088238242876226739989866
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2024-08-16T15:22:02
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CO_1088238242876226739989866
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:33:24
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_interTd_12" ]
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2023-12-01T22:55:38
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CO_1088430130775605170337759
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T14:24:40
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PO_1334358118462706295456691
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_1_7" ]
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2023-12-01T22:55:38
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CO_1089260785795949792522634
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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.
[ "Os" ]
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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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:24:10
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_vacancies_Vac_0_11" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1089301742859232059406028
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:18:33
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_1_4" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1089554586387241323628251
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
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[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
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2024-08-16T14:36:26
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null
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2023-12-01T22:55:38
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CO_1089885299881524574347225
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2024-08-16T14:49:16
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2023-12-01T22:55:38
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CO_1090392718162461949224427
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:12:01
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_crowdion_5" ]
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2023-12-01T22:55:38
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CO_1091742672053973806236438
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:16:18
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CO_1092342697693901641014826
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T14:19:15
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MD_7572472347497086905713556
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[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_8_825_6" ]
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2023-12-01T22:55:38
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CO_1092585721294299060475659
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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2024-08-16T14:49:55
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MD_1128333416791028182801865
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[ "Os_iter_all_Os_iter2_1_mp-8643_elastic_B222_dist03_1_8" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1093333706886580297304474
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:59:16
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MD_1118551595725510582628862
null
[ "Os_iter_all_Os_iter3_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_1_3300_7" ]
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2023-12-01T22:55:38
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CO_1095452480790422073037228
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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CO_1100099975404335531176942
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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CO_1100186535623394372641315
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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2024-08-16T15:15:25
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[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_1_opt_11" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1105764068352569944354503
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:20:06
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MD_1128333416791028182801865
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[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_1_17" ]
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2023-12-01T22:55:38
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CO_1109393911379069014168702
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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CO_1110794665586242225787649
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:37:16
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[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_10_825_7" ]
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2023-12-01T22:55:38
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CO_1111182279499529711312484
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:13:44
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MD_1086845055867124744315202
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[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_0_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1111485522015221792923486
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
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MD_1213582242930949697188121
2024-08-16T14:36:10
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PO_2649767248518405994025652
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MD_8059406656008618914882983
null
[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_10_3300_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1116291223223805706752629
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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null
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MD_1213582242930949697188121
2024-08-16T15:20:49
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PO_8254666986180247818647256
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_interOhB_5" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1116415156778843967223914
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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.
[ "Os" ]
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
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[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T15:02:28
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PO_5369390692619878717002044
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_db_9" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1116492419066293086015745
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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.
[ "Os" ]
1
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117,968
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4,779
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4,779
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4,779
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16,885.52072
0
2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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MD_1213582242930949697188121
2024-08-16T14:46:08
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_6_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1117269740764290393987657
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
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MD_1213582242930949697188121
2024-08-16T14:16:03
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter1_0_mp-49_elastic_B222_dist03_11_3" ]
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2023-12-01T22:55:38
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CO_1120929285987240497030207
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
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MD_1213582242930949697188121
2024-08-16T14:24:07
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PO_8241760107935395777330854
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_elastic_B222_dist03_8_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1123525959393148689398978
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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
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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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T15:02:25
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_2_7" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1125435419284354777424040
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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MD_1086845055867124744315202
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2023-12-01T22:55:38
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CO_1126519012866273207701390
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T14:18:24
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MD_3410785766819930157739133
null
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2023-12-01T22:55:38
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CO_1126707156707123576286858
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os4
Os
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2024-08-16T15:16:10
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2023-12-01T22:55:38
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T15:24:17
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MD_3410785766819930157739133
null
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2023-12-01T22:55:38
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CO_1129441192829625262609670
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:48:58
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PO_1109703949591059875008617
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter1_0_mp-49_interstitials_HCP2_crowdion_5" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1129728056398749848423519
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:23:50
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_2_6" ]
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2023-12-01T22:55:38
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CO_1130104220811539230070904
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T15:30:34
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_elastic_B222_dist03_7_2" ]
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2023-12-01T22:55:38
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CO_1130211981782070141139787
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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MD_1213582242930949697188121
2024-08-16T14:38:11
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2023-12-01T22:55:38
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CO_1131219751932165767424126
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T14:21:58
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PO_8465624941464127164642509
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MD_8059406656008618914882983
null
[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_7_3300_0" ]
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2023-12-01T22:55:38
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CO_1131442492399909078703673
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:16:21
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_7_9" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1132860439187995021531301
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
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2024-08-16T15:32:34
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MD_1150511407299699978252272
null
[ "Os_iter_all_Os_iter3_1_mp-8643_elastic_B222_dist03_11_3300_8" ]
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2023-12-01T22:55:38
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CO_1134747330440615360654825
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os8
Os
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MD_1213582242930949697188121
2024-08-16T14:24:16
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PO_8956680791615177758720580
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MD_4076060147778651875063260
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2023-12-01T22:55:38
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CO_1135648683129147497739726
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:18:01
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PO_5781638036805690734396871
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_dbB_2" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1139709384022116082496254
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:12:10
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PO_6991594770588292896324806
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MD_1150511407299699978252272
null
[ "Os_iter_all_Os_iter3_1_mp-8643_elastic_B222_dist03_11_3300_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1140193999331969912161105
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:21:11
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter2_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_0_7" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1141697343136086087162176
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os31
Os
A
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2024-08-16T14:53:40
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2023-12-01T22:55:38
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CO_1142963939071769636730702
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:20:36
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_db_16" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1143619875178161967239480
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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CO_1145048250562460434875255
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:02:21
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_elastic_B222_dist03_3_6" ]
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2023-12-01T22:55:38
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CO_1145289769388532063996421
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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null
[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_0_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1145731315251098985393543
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:21:25
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter2_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_1_2" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1145866672935489191964127
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os31
Os
A
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MD_1213582242930949697188121
2024-08-16T14:19:22
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PO_9631848175602733503338653
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_vacancies_Vac_0_1" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1147354315604508897723442
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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.
[ "Os" ]
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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2024-08-16T15:15:56
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T15:22:06
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MD_8059406656008618914882983
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2023-12-01T22:55:38
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CO_1153564512278233608612197
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:33:58
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PO_1770059764371580873707575
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_dbP2_18" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1153852486402782979740143
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:34:43
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PO_1887876029170717901183054
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_4_19" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1153981201245494865336654
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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.
[ "Os" ]
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2023-12-01T17:56:11
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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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os31
Os
A
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MD_1213582242930949697188121
2024-08-16T15:14:44
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MD_1086845055867124744315202
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1154676379434525710293770
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
[ [ 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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T14:59:06
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_dbP2_5" ]
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CO_1155079748611611980461900
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T14:19:43
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MD_3410785766819930157739133
null
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2023-12-01T22:55:38
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CO_1156329846656325288276782
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T15:07:09
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PO_7144297239537227795549120
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_dbPP_16" ]
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2023-12-01T22:55:38
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CO_1158223220301864539757609
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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2024-08-16T14:58:44
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2023-12-01T22:55:38
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CO_1158997868804320127651918
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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
2024-08-16T14:46:25
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MD_7572472347497086905713556
null
[ "Os_iter_all_Os_iter3_0_mp-49_interstitials_HCP2_crowdionP_825_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1159176030174886460731291
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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2024-08-16T14:20:07
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MD_1086845055867124744315202
null
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1160403404619881907257577
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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MD_1213582242930949697188121
2024-08-16T14:30:17
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MD_1086845055867124744315202
null
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2023-12-01T22:55:38
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CO_1163670784185380538451424
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:25:07
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PO_1675917213260378755942942
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter1_0_mp-49_interstitials_HCP2_crowdionB2_4" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1165203580842730487776569
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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2024-08-16T15:18:44
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[ "Os_iter_all_Os_iter3_1_mp-8643_elastic_B222_dist03_3_3300_2" ]
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2023-12-01T22:55:38
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CO_1165756172766111670082091
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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2024-08-16T14:33:07
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2023-12-01T22:55:38
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CO_1165947308571872151276922
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T15:07:08
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PO_7778725737685328863554488
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_crowdion_13" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1167274228887676576138970
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:23:25
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_vacancies_Vac_0_17" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1171535245907983911378638
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T15:26:47
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MD_1086845055867124744315202
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1172059154589108256973517
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:23:38
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MD_1128333416791028182801865
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[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_11_19" ]
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2023-12-01T22:55:38
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CO_1173322744318321904280363
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:25:20
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1173882786297354262821880
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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CO_1174094068420979850848940
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2024-08-16T14:50:23
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2023-12-01T22:55:38
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CO_1174511243908387207202345
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:22:42
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_dbB_5" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1174730006460021774213137
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:21:54
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_4_1" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1175660224177586235287110
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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.
[ "Os" ]
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2023-12-01T17:56:11
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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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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2024-08-16T14:19:13
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1177026309172632036915848
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
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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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T15:13:26
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_11_12" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1177258540919357325149284
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:04:44
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MD_1086845055867124744315202
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[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_4_12" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1178152360508873066586781
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:21:24
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_4_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1178480287521215679412554
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:41:42
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MD_1086845055867124744315202
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[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_7_15" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1179839925509592012776892
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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
2024-08-16T15:24:25
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MD_1128333416791028182801865
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[ "Os_iter_all_Os_iter2_1_mp-8643_elastic_B222_dist03_10_7" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1182191230600670560608764
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:03:00
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MD_1086845055867124744315202
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[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_4_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1182394505159970571172413
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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2023-12-01T22:55:38
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CO_1183331585504441334303050
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
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2024-08-16T14:36:13
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2023-12-01T22:55:38
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CO_1184206739022522001923188
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
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MD_3410785766819930157739133
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[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_interTd_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1184772104956475605547052
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:03:58
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_10_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1185824201412222711502004
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os31
Os
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MD_1213582242930949697188121
2024-08-16T14:22:49
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PO_1252871627070324375700272
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_vacancies_Vac_0_15" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1188186920305189979700444
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
[ 3 ]
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[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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MD_1213582242930949697188121
2024-08-16T15:18:39
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_11_8" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1188636029178586656753250
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T15:02:00
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_0_5" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1190171151170947697208063
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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.
[ "Os" ]
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2023-12-01T17:56:11
[ [ 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}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]
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2024-08-16T15:14:19
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_interTdB_4" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1191557562475886505998374
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
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2024-08-16T15:01:19
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MD_1197491105352459872634686
null
[ "Os_iter_all_Os_iter3_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_3_825_1" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1192271797013507169946776
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:47:47
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[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_vacancies_Vac_0_11", "Os_iter_all_Os_iter0_T825_1_mp-8643_vacancies_Vac_0_11" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1192957027523852250703017
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:47:47
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2023-12-01T22:55:38
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CO_1192957027523852250703017
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T15:23:39
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter1_0_mp-49_interstitials_HCP2_crowdionB_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1194220059519708230708677
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os31
Os
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2023-12-01T22:55:38
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CO_1195341016996473309454595
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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2024-08-16T15:04:23
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2023-12-01T22:55:38
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CO_1195965668583358102360611
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:17:35
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_interOhB_13" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_1196834635742103855933210
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os 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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16,885.52072
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0