colabfit/mlearn_Ni_test · Datasets at Hugging Face

Ni108

Ni

A

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[ "Ni" ]

[ 1 ]

1

108

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

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null

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true

null

-617.000218

null

0.005059

0.002849

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-17T00:24:25

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PO_3176778238398185057964985

null

[ "test_Ni_3x3x3_cell_mode_1_strain_-0.0700" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

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CO_1290023604886875700827384

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

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[ "Ni" ]

[ 1 ]

1

108

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

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null

[[-0.038792971856601945, 8.644627452549082E-5, -2.734900099723138E-5], [0.0, -0.06830366849027984, 1.9011287272929357E-5], [0.0, 0.0, -0.03872087403760973]]

true

null

-623.352404

null

0.003142

0.001509

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-17T00:32:44

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PO_5239672707132581647061958

null

[ "test_Ni_3x3x3_cell_mode_2_strain_0.0400" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

10247768161457831140243030491900169925734175380301021389607277273121876179223312541363409970357411063248945553666815067328254266841462984242628737879696957

CO_1024776816145783114024303

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

10637064055796532977063530540338715093272731525827661679817917816907814369400955674907228520309054534439750602892600284557179593932519406266691427372849592

DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

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[ true, true, true ]

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3

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1

VASP

DFT-PBE

null

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null

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true

null

-620.147

null

0

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T20:26:23

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PO_1083562906473760718601436

null

[ "test_Ni_3x3x3_cell_mode_4_strain_-0.0900" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

10614486974768090513866547526895189949062231738724212642979998164180284305922014161388756261571276702149358040088983502328123261430193367506264582001507907

CO_1061448697476809051386654

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

[ [ 11.366037, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

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null

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true

null

-619.656537

null

0.002739

0.001272

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T23:03:57

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PO_5793092681771762360858353

null

[ "test_Ni_3x3x3_cell_mode_1_strain_0.0800" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

2173013831823191973199990504322598438023656053666655430469089712637831035220193676103323087813283227256814358317463284340937881239344731214597535617241993

CO_2173013831823191973199990

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

10637064055796532977063530540338715093272731525827661679817917816907814369400955674907228520309054534439750602892600284557179593932519406266691427372849592

DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni107

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

107

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

[[-0.95956134, 0.7906023, -1.16373212], [0.04713247, -1.37754099, -0.61469376], [0.48534143, 0.03541539, 0.80870965], [-0.14267929, -0.35014378, -0.42460017], [-1.7462699, -0.81522377, -3.08731357], [-0.9400857, -0.55517253, -0.29076987], [-0.91774268, -0.82600534, -0.81802645], [-0.02659719, 0.68001285, -0.04271678], [2.70545968, 1.96375243, -0.5705238], [-0.05928584, 2.13107748, 0.61721889], [-0.99264222, 0.21180135, -2.43789358], [-1.02090394, 0.4386155, 0.65068835], [-0.08039329, 0.65716837, -0.99339411], [-0.75381194, 0.63539706, 0.29927343], [0.66809129, -2.28024403, -1.30302689], [-0.59275241, -0.61928291, -0.11450031], [1.71782306, -2.02512938, 1.05691179], [-0.58533491, -0.48207647, 0.69890892], [1.16340932, -1.22814465, -0.21706617], [0.89753794, -1.11949, 1.19108222], [0.80699642, 0.14915765, -1.73671521], [0.44248867, -0.54484951, -0.63594194], [0.59226478, 0.06694587, 0.53552153], [0.51433108, -0.23494853, -0.85554889], [-1.12361287, 2.23206256, 0.93513359], [-0.32337078, -0.74784953, -0.44994195], [-0.47753605, 0.68252957, 0.2015091], [-0.17112687, 1.38097769, -0.06295887], [-0.6039095, -0.72295049, -0.38865765], [1.11892954, 0.42117082, -1.54093217], [-1.3550572, -8.7499E-4, -0.04974094], [-0.88610293, -0.19459621, 1.25674894], [-0.33824063, 0.32243472, 0.806408], [0.34557174, 1.92675327, 0.37183132], [-0.47684834, -0.16632109, -0.21589073], [0.37328924, -0.81742784, 0.08409053], [1.24674108, -0.68177497, 1.08603149], [0.16298062, 0.71078147, -0.090135], [0.73900569, -0.14084293, 0.01082966], [0.865012, 0.01679289, 0.83618155], [-0.46093712, -1.089901, 0.1819574], [-1.62756154, 0.19906102, 1.59985893], [-0.93761458, -0.55920078, -0.27224805], [0.33671347, -0.81958563, 1.18388189], [0.02508282, -0.88943313, 1.00527382], [-0.167045, 0.13019943, -0.93190424], [0.15445603, -0.41793686, -0.13025394], [0.82061147, 1.30370766, -0.29219888], [0.32008993, 1.26078271, 0.53940045], [0.01106742, -0.08897119, 0.28158966], [-0.01279683, -0.61536782, -0.12136476], [1.28784387, 0.20551101, -0.74649583], [-0.40593549, 0.38098101, 0.79097989], [-0.24718723, -0.93345439, 1.58618278], [-0.38587281, -1.01539636, -0.4699512], [0.18564815, 0.01165654, 1.04992011], [0.02138025, -0.77441115, 0.84949899], [-1.2558042, -1.08761519, 1.84948857], [2.24283694, 0.01865313, 2.15197414], [-0.71450486, -0.43256799, 1.65160465], [0.19623981, -0.74812644, -1.67337335], [-0.73392865, 0.23225584, 0.18488108], [-0.61773402, 1.01822724, -0.41368638], [0.34403215, 0.95474193, 0.08552831], [1.22122283, 0.80106896, 1.74218219], [-1.32474042, -0.57068681, 1.4237617], [-1.31088166, -0.11806387, -1.66083521], [0.99793819, 0.48140782, -0.67576037], [1.74934369, 0.07883937, -0.40354781], [-0.16303371, -0.03605485, 0.18362424], [0.34522275, -0.01341333, -0.66972644], [-0.2212098, -0.18436699, -0.51471511], [-1.73480609, -0.75228317, 0.82058002], [0.65994587, 0.16375353, -0.78456189], [0.08499556, 0.00189221, -0.57882476], [0.15471292, 0.58679796, -0.55285523], [-0.11951749, -0.09655212, -0.16611867], [0.69381846, -1.13342982, -2.40732906], [0.41789244, -0.53879335, -0.39519542], [-0.16740299, -0.48512401, 0.09967081], [0.43148048, 1.06794998, -0.02020052], [-0.20410544, -0.86054951, -0.58414036], [0.11981132, 0.93789099, -0.25800487], [-1.53223427, 0.75222847, -1.93563974], [-0.17378569, 1.27080954, -1.47280335], [0.54592212, -0.34912712, -0.37798074], [-2.47931952, -0.18231621, 0.7201358], [0.66464488, -1.51308878, -0.13949671], [-0.80900332, 0.59792004, 0.56113003], [-0.23832346, -2.24865658, 0.61329108], [-0.30182632, -0.61856546, -1.05853612], [0.33836625, 0.47620529, 1.06671744], [0.01689481, 0.68678148, 0.22580695], [-0.30883792, -0.58675479, 0.24240805], [-0.51560375, 1.18500084, -0.81774855], [2.04176664, 1.490715, -0.97293402], [1.19464774, 0.067304, -1.21802116], [1.31937411, 0.03035772, 0.31522895], [0.6299932, 0.07580961, -0.76460461], [0.4869674, -0.31450519, 0.05504559], [-1.59474747, 0.84491565, 1.02541108], [0.9667789, 0.41590897, 1.8143384], [0.89578962, -0.79168692, 0.4876478], [0.24895658, 1.53461043, 0.81690597], [-0.66636963, 0.02196397, 1.54789178], [-0.3637858, 1.41926442, 0.98376679], [-0.69457221, 0.63825373, 0.401134]]

null

[[0.027360089150540678, 0.0014171110915763526, -8.412258564396098E-4], [0.0, 0.02655856746227713, 0.0010028831335696894], [0.0, 0.0, 0.022179148870775982]]

true

null

-604.944655

null

3.639444

1.431457

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T19:44:14

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PO_6368142975279189538096584

null

[ "test_Snapshot_6_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

2213433326136779469726072643431301801555691811529450767472334730127097287960485413807270397328432380951208943579141457499329723752913684117503395226293609

CO_2213433326136779469726072

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

10637064055796532977063530540338715093272731525827661679817917816907814369400955674907228520309054534439750602892600284557179593932519406266691427372849592

DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

[[0.8524225, -0.43095086, 1.95066727], [0.59548247, 0.68854666, 1.51310209], [-3.16851668, 3.83209988, -0.32310734], [2.43301292, 1.09294937, 1.95909519], [0.30018134, -0.26565274, -0.66429775], [0.4680182, -0.08668977, -1.31317686], [-1.09542607, -1.70433284, -0.73268884], [-0.84000608, 0.11586034, -0.04945474], [-1.5966948, 2.85761185, -1.09405552], [1.1280501, -0.60106071, 2.11818763], [-0.51559313, 1.57022835, -2.9123698], [-0.56481545, -4.02620359, -2.45624452], [-0.31213064, 2.32481339, 1.43514957], [0.19070307, -1.40541062, -0.89477605], [0.50815376, -1.25006567, -0.9586054], [-0.01912759, 0.01660112, -0.19648979], [1.08102498, 0.36177375, 0.40090509], [0.73014122, -3.40496519, 0.60253956], [1.92626023, 1.18385907, -0.21480661], [-4.17677243, -1.90686064, 1.62723396], [1.13326267, 0.35061175, -0.67670348], [1.49368847, 0.32181195, -3.78179088], [-1.14747722, -0.43784995, 0.01841582], [3.18710395, -1.28424792, 5.91299572], [-1.88941292, -1.53689064, -4.74731875], [-1.94170264, 0.54880958, 0.41457539], [-1.59634373, 1.24295852, 1.57114497], [2.32950332, -0.28310956, 0.08258684], [1.33612171, -2.7234931, -1.27835188], [-2.11008833, 0.99620297, 1.87312101], [-0.78704868, -1.04713029, -1.65632838], [-1.05000199, -0.35036796, 2.34383165], [0.88275852, -0.08845037, 1.07284607], [0.42224824, -0.4205052, -1.43512219], [1.24888433, -0.59195921, -3.20602166], [0.68691704, -0.28502522, -0.28023309], [-0.75954966, 0.08607218, -0.15303342], [1.30072361, -2.15161516, 1.33124707], [0.89116383, -1.61748549, 0.15302655], [0.82987698, -0.63442197, 0.68661354], [-1.63361927, 0.07874369, -2.04678114], [0.50149227, 0.32760408, 0.12067421], [0.52116576, 0.59010604, -1.33196292], [1.58071925, -5.03346351, 0.85393684], [0.72795364, 1.00281261, 1.67340191], [-1.13125361, -1.06948146, 0.66345661], [-1.16629216, -0.76877734, -3.30305043], [-0.33963579, -0.56891253, -0.5980881], [-2.31383747, 2.54046356, -0.63446981], [0.60135042, 4.07306919, 4.70922445], [-0.13325899, -0.70789453, 4.49193741], [-0.39813162, 1.57200448, 1.67549342], [1.06117835, -1.40366655, 0.43669871], [-3.00620653, -0.09334015, 2.25692997], [-0.71000754, 0.17271307, -0.24557471], [-2.17482714, -1.18779838, -1.56700804], [0.40650814, 2.29056824, 4.88615871], [-1.00338598, 0.66886885, 1.89224463], [3.26755468, -1.56914123, 0.37097663], [-1.06147674, -1.34739568, -1.51018991], [1.30474817, 1.17331998, -0.43604097], [-0.43948659, -0.93811738, 0.43360545], [-0.33024514, -1.21536995, 1.07627512], [-0.30049757, 0.0557544, 1.61256067], [-1.80978076, -0.46881118, 2.04139039], [-0.33157909, 1.56890703, -5.06191265], [1.51082214, 0.11319927, -3.06229907], [0.59597196, -0.79938773, 4.83680644], [0.55087437, -0.26384326, -1.45773984], [0.10282065, -2.78040713, -1.18928256], [0.07047346, -0.42120851, -2.08383049], [-1.2259126, 1.78085302, -0.52094862], [2.6183516, 1.50827787, -1.97250171], [-0.16593302, 0.48561663, 2.01790944], [-0.02920147, 0.17142881, 5.00541201], [-3.36092572, -2.70558213, -3.42584996], [-1.43050151, 2.97790749, -0.66452825], [-1.50545073, 1.14440532, 3.24465857], [-1.47287751, 3.88655358, -1.23851955], [0.87355046, 1.09294656, -3.14587895], [0.05058712, -1.0970528, -0.61482751], [-3.74980051, 0.08646908, 2.32483049], [-0.16409079, 1.1902472, -0.59055564], [0.95739225, -0.20520969, -0.7496793], [1.34752217, 4.4813458, -1.08526404], [0.28779188, -0.05522675, 0.67954944], [3.1931708, -0.36597617, 0.14731793], [0.95717103, 1.30111055, -0.35816262], [-0.02633957, -0.53153552, 0.27586481], [5.41366862, -1.8126415, -0.07375344], [4.5281E-4, -2.88151318, 0.43118417], [1.19218658, 0.19986014, -0.30766925], [-0.00563469, -2.54709571, -0.69499817], [-1.58462724, 0.38950896, 0.56471025], [1.00276406, 0.70323673, 0.37607249], [-1.98021188, -0.01136075, -2.21741096], [-0.8880825, -3.81531085, 1.24616418], [2.65249389, 0.87871024, 3.68367599], [0.09249884, 2.92873995, -0.11536572], [1.21244193, 3.41087463, -0.66638667], [0.40860844, 0.51695075, -1.1848661], [-2.67083519, -0.11669608, 0.35716717], [0.57084199, -1.01107082, -0.10955756], [-0.35609664, -0.93895883, 0.71541336], [-0.56104666, 1.41444914, -3.74170146], [0.27277854, 1.26906294, -0.55419796], [-1.29442885, 0.81508078, 0.51294013], [2.4626174, 0.81441057, -5.09609595]]

null

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true

null

-563.096577

null

6.838892

2.715677

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T23:49:39

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PO_8166992982710181453146017

null

[ "test_Snapshot_37_of_40_of_AIMD_NVT_simulation_at_3000_K" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

12394839037043203940612758491290283638653380496473990887839186757937181167776759882598298713987611533836848360412278639334817060326405852039718653545418082

CO_1239483903704320394061275

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

10637064055796532977063530540338715093272731525827661679817917816907814369400955674907228520309054534439750602892600284557179593932519406266691427372849592

DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

[[0.09130755, -0.43175689, 0.00989845], [-0.11241765, -0.67741217, -0.40042013], [-0.4207945, 0.08085276, -0.71844101], [0.2940046, -0.08206326, 0.17937353], [0.29196179, 0.01075938, 0.20822656], [0.10116185, 0.51458149, -0.52099679], [-0.18641743, 0.23868429, -0.02813056], [0.34401548, 0.44326347, 0.38669926], [0.6814535, -0.25538458, -0.24312002], [0.23027532, 0.341062, -0.69250576], [0.4771127, -0.15677686, 0.02603358], [-0.57738747, -0.05630247, 0.4389791], [0.16242937, -0.16830415, -0.20521444], [-0.46188496, -0.17911217, -0.0963649], [0.50694555, -0.54010506, -0.3574205], [0.12758186, 0.03944012, 0.18368398], [0.5014599, -0.04751332, -0.22473568], [-0.22387685, 0.1928968, -1.67841516], [0.2878529, 0.12896909, 0.17700589], [-0.2888893, -1.03570489, 0.29167196], [-0.35611944, 0.09173583, -0.05467198], [0.68762346, -0.14414221, -0.25525731], [-0.39614831, -0.02486026, -0.52695492], [0.15214675, 0.75643997, 0.37412584], [-0.71105763, 0.60779693, 0.05312102], [0.28669898, 0.76181996, -0.78022905], [0.07797397, 0.05193871, -0.00730634], [0.45324625, -0.04581149, -0.47164581], [-0.03348709, 0.46449322, 0.87626942], [0.01027842, 0.58706712, 0.16845808], [-0.53860335, 0.10967543, -0.1718099], [0.60025072, 0.23861372, 0.0977271], [-0.10670352, -0.3995973, -0.4345776], [-0.48342036, 0.25254485, 0.00864269], [0.23779107, -0.114005, 0.0465611], [-0.48943724, 0.05814334, 0.2619587], [0.58783315, 0.98843458, 0.22640622], [0.33024014, 0.46019318, 0.48910059], [0.60054195, 0.4791262, 0.70251262], [-0.40954659, 0.04734771, 0.05189738], [0.38202852, 0.29847641, -0.25228444], [-0.49579455, -0.53971115, 1.08032503], [-0.13689302, -0.77167119, 0.23892014], [-0.18993814, -1.03757539, -0.74542195], [0.17423828, 0.24231322, 0.00312096], [0.21114624, -0.24758141, -0.55623488], [-0.26196035, -1.00625026, -0.650357], [-0.14387011, 0.30274464, 0.21216717], [-0.71133227, 0.30951137, -0.59019034], [-0.12908959, 0.12686169, -0.02728824], [-0.56092943, -0.33308207, 0.18798768], [-0.71249965, 0.25865286, 0.52932463], [0.59298687, 0.03722352, -0.3512741], [-0.2798766, -0.53688017, 0.43286087], [0.49861838, -0.67564663, 0.05280703], [0.23141537, 0.1626509, 0.52335406], [-0.12159371, 0.0887095, -0.91452773], [0.73927123, 0.62402442, -0.57791342], [0.00610702, -0.12744003, 0.44756877], [-0.07630751, 0.05202717, 0.21848594], [0.43033208, -0.17511304, 0.71526652], [-0.13680812, -0.20587923, -0.62144014], [-0.33512883, -0.27645294, 0.71176103], [0.25587177, -0.09580659, 0.43121557], [0.30047601, -0.39167726, 0.1524292], [0.48836719, 0.33598751, 0.42667227], [-0.10221117, -0.16619158, 0.54125096], [-0.31605938, 0.05029857, 0.14147447], [-0.74904534, -0.42593157, -0.0423864], [-0.39755754, -1.3393414, 0.17946441], [-0.76322391, 0.25382169, 0.75417781], [-0.41262723, -0.36600215, 0.43042549], [-0.12242783, 0.19521611, 0.39618849], [-1.04778736, 0.34200564, 0.10159682], [0.5190058, -0.39304675, 0.31643221], [0.3774224, 0.81858734, -0.45346792], [-1.2536436, -0.48399076, 0.36465591], [0.90392429, -0.14661895, 0.1618803], [0.29324747, -0.32133928, 0.23894413], [0.97412843, 0.49947833, 0.1701558], [-0.21976917, 0.1668417, 1.05734194], [-0.81339985, -0.13002065, 0.46861471], [0.94923592, -0.0020557, 0.26075674], [-0.13126528, 0.42915168, -0.20849198], [-0.30363875, -0.06748077, 0.77939355], [-0.12274342, -0.13254828, -0.41797331], [0.4802617, 0.17065954, 0.65675656], [0.49624484, 0.47920212, 0.63147317], [-0.14573586, 0.31209559, -0.37040112], [-0.05335504, -0.25417607, -0.24091409], [0.08527285, 0.5405983, -0.11553714], [0.18125121, 0.63103211, -0.62394966], [0.23661257, 0.68394633, -1.57570938], [-0.20885413, -0.0822347, 0.56529733], [-0.3376779, 0.70968359, 0.4528888], [0.13959125, 0.0172024, 0.05674681], [-0.31122732, 0.04273613, -0.05568962], [-0.34776777, -0.0379243, -0.6991341], [-0.5247181, -0.10023623, -0.15898105], [-0.57839606, -0.00786841, -0.02636182], [0.36550319, -0.36825851, -0.41564131], [-0.48846058, -0.15323612, -0.69198474], [-0.15191235, -0.095984, -0.05220777], [0.7432354, 0.02822091, -0.92582558], [0.05850324, 0.29030231, -0.18580906], [0.54686962, -0.04194222, 0.17035711], [0.39801169, -0.49400095, -0.11030595], [-0.18964959, -1.05609495, 0.00702863]]

null

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true

null

-620.821364

null

1.733963

0.721121

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T20:07:38

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PO_6595305861807088521412570

null

[ "test_Snapshot_27_of_40_of_AIMD_NVT_simulation_at_300_K" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

4552873270054713612744175732093709166892566791537569008692347621315665181009727899779699004298724147260847906553724954317411527754839897123543916498340836

CO_4552873270054713612744175

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

10637064055796532977063530540338715093272731525827661679817917816907814369400955674907228520309054534439750602892600284557179593932519406266691427372849592

DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

[ [ 11.471278, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

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null

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true

null

-618.347901

null

0.003481

0.001823

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-17T00:03:29

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PO_1148219442090924667817657

null

[ "test_Ni_3x3x3_cell_mode_1_strain_0.0900" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

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CO_6769875030361257332155071

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

[ [ 10.524108, 0, 0 ], [ 0, 9.997903, 0 ], [ 0, 0, 10.524108 ] ]

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[ true, true, true ]

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3

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1

VASP

DFT-PBE

null

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null

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true

null

-620.276744

null

0

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T20:26:20

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PO_7596534448385483425255428

null

[ "test_Ni_3x3x3_cell_mode_2_strain_-0.0500" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

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CO_1260623626827204032894198

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

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[ "Ni" ]

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1

108

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VASP

DFT-PBE

null

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{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-17T00:04:36

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PO_5231810472948681084019993

null

[ "test_Snapshot_19_of_40_of_AIMD_NVT_simulation_at_3000_K" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

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CO_9301487273320743850773445

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

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[ "Ni" ]

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3

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1

VASP

DFT-PBE

null

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null

[[-0.009935770309799793, 5.542675560679359E-4, -2.52266363616133E-4], [0.0, -0.010147515797529233, -3.214896368558969E-4], [0.0, 0.0, -0.011434153583424951]]

true

null

-621.2725

null

1.433503

0.682962

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T20:09:11

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PO_4276163250219269349287633

null

[ "test_Snapshot_25_of_40_of_AIMD_NVT_simulation_at_300_K" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

8086645036171595800513135390639215502503062289166471418269830720839004992160742187966617294161035280639553917227965085148261963832143201414773510312563896

CO_8086645036171595800513135

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

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MD_3029330070173112270945428

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null

[ "test_Ni_3x3x3_cell_mode_5_strain_-0.0400" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

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CO_2277804323481238040631954

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

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2023-12-01T23:43:51

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BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni18

Ni

A

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MD_3029330070173112270945428

2025-04-17T00:04:47

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null

[ "test_Ni_surface_mp_Ni_mp-23__3_3_1_" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

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CO_6983029277839034606310207

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

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2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

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[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni12

Ni

A

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DFT-PBE

null

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{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T20:07:11

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[ "test_Ni_surface_mp_Ni_mp-23__3_1_1_" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

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CO_4700225370649221213631796

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

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DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Ni108

Ni

A

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ni" ]

[ 1 ]

1

108

[ [ 9.892662, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

DFT-PBE

null

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null

[[0.12219931322692786, -2.1876682973003725E-5, -1.9322600016808336E-4], [0.0, 0.0760974270047219, 1.0469244016071466E-4], [0.0, 0.0, 0.07614633281759095]]

true

null

-618.776169

null

0.004244

0.002972

{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

MD_3029330070173112270945428

2025-04-16T22:54:19

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PO_9694765495495924172202380

null

[ "test_Ni_3x3x3_cell_mode_1_strain_-0.0600" ]

[ "DS_zjkz9664bapl_0" ]

2023-12-02T04:43:30

8870908116756789443364787049464924739751079575944513740455424674332323499151841648063154034595984044757569950614021522463727868817170624926639708439515045

CO_8870908116756789443364787

mlearn_Ni_test

[ "Yunxing Zuo", "Chi Chen", "Xiangguo Li", "Zhi Deng", "Yiming Chen", "Jörg Behler", "Gábor Csányi", "Alexander V. Shapeev", "Aidan P. Thompson", "Mitchell A. Wood", "Shyue Ping Ong" ]

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

[ "Ni" ]

1

31

3,158

0

31

0

31

0

31

-571.614356

17,540.846555

0

2023-12-01T23:43:51

[ [ 1, 1, 1 ] ]

[ 3 ]

2023

[ 1 ]

BSD-3-Clause

{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}

10.60732/ef83b761

10637064055796532977063530540338715093272731525827661679817917816907814369400955674907228520309054534439750602892600284557179593932519406266691427372849592

DS_zjkz9664bapl_0

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Datasets:

colabfit
/

mlearn_Ni_test

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