colabfit/23-Single-Element-DNPs_RSCDD_2023-Os

Os32

Os

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MD_1213582242930949697188121

2024-08-16T14:53:06

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null

[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_7_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1005897464963659600171078

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

A

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MD_1213582242930949697188121

2024-08-16T15:33:20

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_crowdionB2_9" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1006920806903126046478446

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

A

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MD_1213582242930949697188121

2024-08-16T15:29:03

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_crowdion_0" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1009542687425696156155790

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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[ 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

Os17

Os

A

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MD_1213582242930949697188121

2024-08-16T14:33:47

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MD_3410785766819930157739133

null

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[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1009712980380533274528226

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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[ [ 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

Os16

Os

A

[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]

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MD_1213582242930949697188121

2024-08-16T15:16:30

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PO_6595868250969801010901003

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MD_7572472347497086905713556

null

[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_11_825_1" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1010439864137818863026821

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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{'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

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Os

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2024-08-16T15:28:28

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2023-12-01T22:55:38

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CO_1010655193123566041165842

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

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MD_1213582242930949697188121

2024-08-16T15:24:21

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PO_7104958949980264272447975

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_3_1" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1016264301292786614375569

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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{'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

2024-08-16T14:20:37

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MD_1150511407299699978252272

null

[ "Os_iter_all_Os_iter3_1_mp-8643_elastic_B222_dist03_2_3300_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1016395764050409028915274

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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{'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

2024-08-16T14:34:48

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_6_15" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1017011228859055980523855

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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MD_1213582242930949697188121

2024-08-16T14:16:29

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MD_1086845055867124744315202

null

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[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1017026834374937522105583

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

Os4

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MD_1213582242930949697188121

2024-08-16T15:26:53

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter2_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_5" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1018558422260191688032210

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

2024-08-16T14:44:16

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MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_11_13" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1018970517018551816763745

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

A

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MD_1213582242930949697188121

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[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_5_3300_4" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1019376246491958953490483

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

Os32

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MD_1213582242930949697188121

2024-08-16T14:27:05

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_9_4" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1019938260254010358349274

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

Os7

Os

A

[ 76, 76, 76, 76, 76, 76, 76 ]

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MD_1213582242930949697188121

2024-08-16T14:33:11

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MD_7787329434890616064771555

null

[ "Os_iter_all_Os_iter3_2_mp-1080694_vacancies_Vac_0_825_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1020542201339214895811442

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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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

[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]

[ "Os" ]

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1

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MD_1213582242930949697188121

2024-08-16T14:35:43

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PO_8244537486811456556018791

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter2_0_mp-49_elastic_B222_dist03_10_6" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1021034048601118973916294

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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16,885.52072

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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

[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]

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2024-08-16T14:36:13

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2023-12-01T22:55:38

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CO_1021220873732368285863791

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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Os

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MD_1213582242930949697188121

2024-08-16T15:00:26

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MD_7572472347497086905713556

null

[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_6_825_4" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1021447023802071120238190

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

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MD_1213582242930949697188121

2024-08-16T14:17:14

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PO_7079057207470824109481351

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MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_3_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1021732515045333561145358

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

Os16

Os

A

[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]

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2024-08-16T15:26:07

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_8_13" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1024146326980087459189936

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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MD_1213582242930949697188121

2024-08-16T14:58:10

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_3_9" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1024763176595140949171372

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

2024-08-16T15:08:04

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[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_1_opt_6" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1026806697908532163807422

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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MD_1213582242930949697188121

2024-08-16T14:48:05

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_5_0" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1027783973095919084318820

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_8_15" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1030671413558093899521454

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

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2024-08-16T14:50:39

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2023-12-01T22:55:38

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CO_1031150185138810826550450

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

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MD_1213582242930949697188121

2024-08-16T15:22:19

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MD_3410785766819930157739133

null

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[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1032106383684559305223847

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

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MD_1213582242930949697188121

2024-08-16T14:33:02

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MD_7572472347497086905713556

null

[ "Os_iter_all_Os_iter3_0_mp-49_interstitials_HCP2_crowdionP_825_3" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1032187460660909052811499

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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[ 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

Os15

Os

A

[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]

[ "Os" ]

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MD_1213582242930949697188121

2024-08-16T14:32:45

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_vacancies_Vac_0_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1033253592873698950697729

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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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 ]

[ "Os" ]

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MD_1213582242930949697188121

2024-08-16T14:18:10

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PO_5407159711013938779516399

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MD_7572472347497086905713556

null

[ "Os_iter_all_Os_iter3_0_mp-49_interstitials_HCP2_crowdion_825_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1035150560027525634178271

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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2024-08-16T14:35:56

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null

[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_10_3" ]

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2023-12-01T22:55:38

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CO_1035204048845212879707640

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

Os17

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2024-08-16T14:14:57

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_interOhB_10" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1035241562737119656963557

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

A

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MD_1213582242930949697188121

2024-08-16T14:36:01

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null

[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_11_3300_7" ]

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2023-12-01T22:55:38

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CO_1037763688807498068549756

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

Os17

Os

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MD_1213582242930949697188121

2024-08-16T14:13:00

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_interTd_16" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1038631479611196803082811

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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MD_1213582242930949697188121

2024-08-16T15:04:57

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_5_17" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1038669083933451222270129

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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{'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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[ "Os" ]

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MD_1213582242930949697188121

2024-08-16T15:01:30

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter2_0_mp-49_elastic_B222_dist03_11_0" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1039289739163768404932636

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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{'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

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2023-12-01T22:55:38

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CO_1040300001119212111679777

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__Andolina-Saidi__DS_098x6q7kbeat_0

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MD_1213582242930949697188121

2024-08-16T14:19:48

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_dbPP_9" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1040867963810059735071501

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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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_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_11_10" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1041927410637719475312102

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

Os16

Os

A

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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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MD_1213582242930949697188121

2024-08-16T15:28:18

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[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_10_825_0" ]

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2023-12-01T22:55:38

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CO_1042385747793468899653890

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__Andolina-Saidi__DS_098x6q7kbeat_0

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2024-08-16T14:33:55

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[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_4_10" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1042697505723475493225267

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

A

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MD_1213582242930949697188121

2024-08-16T15:21:38

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_2_5" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1042720429099764172545303

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

Os32

Os

A

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MD_1213582242930949697188121

2024-08-16T14:56:37

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MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_6_14" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1043114231095106169004292

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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[ [ 1, 1, 1 ] ]

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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

Os32

Os

A

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MD_1213582242930949697188121

2024-08-16T14:35:37

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter2_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_3_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1043610917217410731802781

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

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Os

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MD_1213582242930949697188121

2024-08-16T14:16:18

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_8_16" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1044065355599146804780979

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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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

2024-08-16T15:03:30

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null

[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_6_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1044643249815106510858502

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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MD_1213582242930949697188121

2024-08-16T15:03:28

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MD_1303044916320138948604021

null

[ "Os_iter_all_Os_iter3_1_mp-8643_elastic_B222_dist03_8_825_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1045388557841717503216454

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

Os31

Os

A

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MD_1213582242930949697188121

2024-08-16T14:39:03

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[ "Os_iter_all_Os_iter2_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_vacancies_Vac_0_5" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1045679139788767651936941

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

Os16

Os

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MD_1213582242930949697188121

2024-08-16T14:39:47

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter1_0_mp-49_elastic_B222_dist03_10_6" ]

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2023-12-01T22:55:38

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CO_1046987926182748546124829

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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{'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

2024-08-16T14:52:14

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_crowdion_11" ]

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2023-12-01T22:55:38

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CO_1047551715388912769487862

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

Os16

Os

A

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MD_1213582242930949697188121

2024-08-16T15:22:28

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_elastic_B222_dist03_3_1" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1048117550243736996206885

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

2024-08-16T14:44:08

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_0_17" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1049076009635039562021013

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

A

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MD_1213582242930949697188121

2024-08-16T15:25:12

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MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_3_3" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1049993687111216864658864

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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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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null

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2023-12-01T22:55:38

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CO_1050200632160638524210806

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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null

[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_4_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1050843160129628179931067

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

null

[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_dbB_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1051048966886250919816971

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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MD_1213582242930949697188121

2024-08-16T14:59:20

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_crowdionP_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1051264248948902275021939

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

Os32

Os

A

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2024-08-16T14:43:58

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[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_7_9" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1051563633686534833925225

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

A

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MD_1213582242930949697188121

2024-08-16T15:22:16

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MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_8_15" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1052240051700963953494336

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

2024-08-16T15:23:18

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter2_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_4_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1052676442057116668614894

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

A

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2023-12-01T22:55:38

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CO_1053989375512318858563552

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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2024-08-16T14:24:16

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[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_crowdionP_11" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1053998632369627221273467

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

A

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MD_1213582242930949697188121

2024-08-16T14:16:48

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_db_10" ]

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2023-12-01T22:55:38

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CO_1054662389548488608426411

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

Os17

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MD_1213582242930949697188121

2024-08-16T15:29:06

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_db_14" ]

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2023-12-01T22:55:38

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CO_1054993013551962910997193

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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MD_1213582242930949697188121

2024-08-16T14:18:32

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MD_1128333416791028182801865

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2023-12-01T22:55:38

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CO_1055005311758493229882814

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

A

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MD_1213582242930949697188121

2024-08-16T14:55:50

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_db_16" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1055261468089356448680466

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

Os17

Os

A

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MD_1213582242930949697188121

2024-08-16T14:30:51

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_crowdion_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1056010891185100962921969

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

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MD_1213582242930949697188121

2024-08-16T15:26:55

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_vacancies_Vac_0_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1056620417319615408379191

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_1213582242930949697188121

2024-08-16T14:22:56

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter2_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_5_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1057735913918019582575828

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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DFT-PBE

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MD_1213582242930949697188121

2024-08-16T14:55:48

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_1_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1059024652390382040259694

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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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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CO_1060609312506546292725948

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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2024-08-16T14:33:36

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2023-12-01T22:55:38

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CO_1061052508130632095829991

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_1128333416791028182801865

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[ "Os_iter_all_Os_iter2_1_mp-8643_elastic_B222_dist03_3_4" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1061602121089584285787428

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

2024-08-16T14:52:04

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_0_5" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1064276843063029503757928

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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{'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

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MD_1213582242930949697188121

2024-08-16T14:50:01

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_4_3" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1064923264624333215755910

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

Os31

Os

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MD_1213582242930949697188121

2024-08-16T14:20:53

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null

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[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1065353479495196525397072

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

2024-08-16T14:22:09

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PO_7476256868600345087433147

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MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter1_1_mp-8643_elastic_B222_dist03_10_8" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1066272940042133711345851

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

A

[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]

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[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_10_825_9" ]

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2023-12-01T22:55:38

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CO_1067571492131164200827368

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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MD_1213582242930949697188121

2024-08-16T14:37:55

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MD_1128333416791028182801865

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[ "Os_iter_all_Os_iter1_1_mp-8643_elastic_B222_dist03_2_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1068310697289709087716577

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

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null

[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_11_4" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1068909413159885436923574

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

2024-08-16T14:24:42

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MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_1_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1069043303953684854123297

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

A

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MD_1213582242930949697188121

2024-08-16T14:22:51

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_elastic_B222_dist03_0_19" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1071585643348978625111590

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

Os15

Os

A

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2024-08-16T14:33:02

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2023-12-01T22:55:38

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CO_1071728696191285269483029

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

2024-08-16T14:34:07

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MD_3410785766819930157739133

null

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2023-12-01T22:55:38

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CO_1074146446935213716550304

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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2023-12-01T22:55:38

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CO_1076030015205635390172870

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

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MD_1213582242930949697188121

2024-08-16T15:07:43

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MD_1197491105352459872634686

null

[ "Os_iter_all_Os_iter3_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_3_825_6" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1076451017615007058631508

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

Os32

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MD_1213582242930949697188121

2024-08-16T15:23:32

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PO_1291658114711259884622825

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MD_1150511407299699978252272

null

[ "Os_iter_all_Os_iter3_1_mp-8643_elastic_B222_dist03_9_3300_2" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1076632876782703934375525

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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[ [ 1, 1, 1 ] ]

[ 3 ]

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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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2023-12-01T22:55:38

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CO_1077421201176071709093068

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__Andolina-Saidi__DS_098x6q7kbeat_0

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Os

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MD_1213582242930949697188121

2024-08-16T14:53:53

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_9_18" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1077769073496747096954798

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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{'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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2024-08-16T14:14:35

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MD_1086845055867124744315202

null

[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_9_5" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1079320759363220656874797

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

Os17

Os

A

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MD_1213582242930949697188121

2024-08-16T14:46:44

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_crowdionP_2" ]

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2023-12-01T22:55:38

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CO_1080032397933715840628446

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

2024-08-16T14:47:54

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null

[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_4_7" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1080385617015360272897712

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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{'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

2024-08-16T14:51:11

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_db_13" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1080724685570023239504238

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

Os32

Os

A

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MD_1213582242930949697188121

2024-08-16T14:12:54

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null

[ "Os_iter_all_Os_iter0_T3300_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_8_11" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1080809534735074589093967

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

[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]

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MD_1213582242930949697188121

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_dbP_10" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1082720646119663751793821

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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{'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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2024-08-16T14:22:15

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[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_dbP2_13" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1084067575342350770826383

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

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MD_1213582242930949697188121

2024-08-16T14:49:58

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[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_6_6" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1084952281643322893775105

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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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0

Os32

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MD_1213582242930949697188121

2024-08-16T14:32:46

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MD_1128333416791028182801865

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2023-12-01T22:55:38

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CO_1086148273809757330444513

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

A

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MD_1213582242930949697188121

2024-08-16T14:48:18

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PO_7654181957270696268885170

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MD_3410785766819930157739133

null

[ "Os_iter_all_Os_iter0_T825_0_mp-49_elastic_B222_dist03_0_3" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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CO_1087331275509458659869896

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 ]

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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VASP

DFT-PBE

null

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null

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MD_1213582242930949697188121

2024-08-16T15:22:02

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PO_3171350275949595571986975

{"materials-project-id": "mp-8643", "hash": "1128333416791028182801865069200427139300450021725105332188854259916791510835379177362950532556344828249950796760259977283249586702380288540112988627786633", "id": "MD_1128333416791028182801865"}

MD_1128333416791028182801865

null

[ "Os_iter_all_Os_iter2_1_mp-8643_elastic_B222_dist03_3_2", "Os_iter_all_Os_iter1_1_mp-8643_elastic_B222_dist03_3_7", "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_3_14", "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_3_3" ]

[ "DS_098x6q7kbeat_0" ]

2023-12-01T22:55:38

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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.

[ "Os" ]

1

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