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Mo54
Mo
A
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[ "Mo" ]
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1
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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
2025-04-16T22:44:30
8422199276879482696458279691808167307989570502007747163812188235961901004454187131380528170875494546749852687958129540901443161973279297900510459950707393
PO_8422199276879482696458279
null
null
null
[ "test_Snapshot_7_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
4635872119861030754438365476727972708406615223883037518864548200185278319686312665388862737415742354450767070256231583734249302194016217798467119440704062
CO_4635872119861030754438365
mlearn_Mo_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 Mo configurations
[ "Mo" ]
1
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23
0
23
-539.741271
6,429.106993
0
2023-12-01T23:43:30
[ [ 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}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo53
Mo
A
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
[ "Mo" ]
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53
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1
VASP
DFT-PBE
null
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true
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
2025-04-16T19:42:26
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PO_1250114864805268376059886
null
null
null
[ "test_Snapshot_4_of_12_of_Vacancy_AIMD_NVT_simulation_at_6000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_3163329570168883495565131
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
[ [ 1, 1, 1 ] ]
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2023
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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}
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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MD_3029330070173112270945428
2025-04-17T00:22:20
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[ "test_Snapshot_30_of_40_of_AIMD_NVT_simulation_at_300_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_1199153781816667593234765
mlearn_Mo_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 Mo configurations
[ "Mo" ]
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6,429.106993
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2023-12-01T23:43:30
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2023
[ 1 ]
BSD-3-Clause
{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo53
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MD_3029330070173112270945428
2025-04-16T19:09:27
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[ "test_Snapshot_4_of_12_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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mlearn_Mo_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 Mo configurations
[ "Mo" ]
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2023-12-01T23:43:30
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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}
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-16T20:08:56
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PO_1150252429617593235749933
null
null
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[ "test_Mo_3x3x3_cell_mode_4_strain_-0.1000" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_7243157921581177483498041
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
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2023
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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}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
Mo
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MD_3029330070173112270945428
2025-04-17T00:26:41
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PO_4856083997022892860171531
null
null
null
[ "test_Snapshot_37_of_40_of_AIMD_NVT_simulation_at_6000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_1004358846601169480504326
mlearn_Mo_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 Mo configurations
[ "Mo" ]
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2023-12-01T23:43:30
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2023
[ 1 ]
BSD-3-Clause
{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
Mo
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[ "Mo" ]
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MD_3029330070173112270945428
2025-04-16T20:03:20
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PO_1324459562890626279891021
null
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[ "test_Snapshot_11_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_3902010539840459355462672
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
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2023
[ 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_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-16T20:26:23
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null
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[ "test_Mo_3x3x3_cell_mode_4_strain_-0.0800" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_3091699521934417156430466
mlearn_Mo_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 Mo configurations
[ "Mo" ]
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6,429.106993
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2023-12-01T23:43:30
[ [ 1, 1, 1 ] ]
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2023
[ 1 ]
BSD-3-Clause
{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-16T22:47:30
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PO_9623710721860609340388836
null
null
null
[ "test_Mo_3x3x3_cell_mode_3_strain_-0.0800" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_1220427963621383244185618
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
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2023
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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}
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-17T00:34:49
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PO_8511263046090160174377369
null
null
null
[ "test_Snapshot_40_of_40_of_AIMD_NVT_simulation_at_300_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_5933074203982603369752921
mlearn_Mo_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 Mo configurations
[ "Mo" ]
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6,429.106993
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2023-12-01T23:43:30
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2023
[ 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_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-17T00:11:48
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null
null
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[ "test_Mo_3x3x3_cell_mode_1_strain_0.0600" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_5863164815057981076411936
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
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2023
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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}
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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MD_3029330070173112270945428
2025-04-16T21:38:30
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PO_4372530628061612004145297
null
null
null
[ "test_Snapshot_25_of_40_of_AIMD_NVT_simulation_at_300_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_1206065012699271937068773
mlearn_Mo_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 Mo configurations
[ "Mo" ]
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2023-12-01T23:43:30
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2023
[ 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_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-16T22:31:03
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null
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[ "test_Mo_3x3x3_cell_mode_1_strain_0.1000" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_1598026400561975349577509
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
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2023
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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}
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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MD_3029330070173112270945428
2025-04-16T20:44:56
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null
null
null
[ "test_Snapshot_10_of_40_of_AIMD_NVT_simulation_at_6000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_1192250911478307851912708
mlearn_Mo_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 Mo configurations
[ "Mo" ]
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2023-12-01T23:43:30
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2023
[ 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_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo53
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MD_3029330070173112270945428
2025-04-17T02:04:30
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PO_7905605223652152880437198
null
null
null
[ "test_Snapshot_8_of_12_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_6331057177456315692738979
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
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2023
[ 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_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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MD_3029330070173112270945428
2025-04-16T22:30:08
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PO_1169040781987479746730679
null
null
null
[ "test_Mo_3x3x3_cell_mode_1_strain_0.0400" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_4243367992359383825245331
mlearn_Mo_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 Mo configurations
[ "Mo" ]
1
23
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6,429.106993
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2023-12-01T23:43:30
[ [ 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}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo24
Mo
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[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
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2025-04-16T22:33:21
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2023-12-02T04:43:03
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mlearn_Mo_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 Mo configurations
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2025-04-17T01:13:01
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[ "test_Mo_surface_mp_Mo_mp-129__3_2_2_" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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mlearn_Mo_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 Mo configurations
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{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}
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MD_3029330070173112270945428
2025-04-17T01:57:13
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[ "test_Snapshot_14_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_2095441601345257302874972
mlearn_Mo_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 Mo configurations
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6,429.106993
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2023-12-01T23:43:30
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2023
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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}
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-16T22:18:40
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PO_6016285507420178899154449
null
null
null
[ "test_Snapshot_19_of_40_of_AIMD_NVT_simulation_at_6000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_7739414159762542891664940
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
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2023
[ 1 ]
BSD-3-Clause
{'source-publication': 'https://doi.org/10.1021/acs.jpca.9b08723', 'source-data': 'https://github.com/materialsvirtuallab/mlearn', 'other': None}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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MD_3029330070173112270945428
2025-04-17T22:06:06
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[ "test_Snapshot_7_of_40_of_AIMD_NVT_simulation_at_300_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
11941650177439053203163586743305737654987853983021549427366368210580059259114411892816974698694006969394814947289495411686394264146900052991134474116312736
CO_1194165017743905320316358
mlearn_Mo_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 Mo configurations
[ "Mo" ]
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2023-12-01T23:43:30
[ [ 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}
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
Mo
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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
2025-04-17T01:37:17
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PO_1559543158113001369484563
null
null
null
[ "test_Snapshot_27_of_40_of_AIMD_NVT_simulation_at_300_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
7426521928512303022294239776916217880378208406576503937289123752837373922448839149338596985781767784556446135680876619074350138555051481851449356205648675
CO_7426521928512303022294239
mlearn_Mo_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 Mo configurations
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2023-12-01T23:43:30
[ [ 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}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
Mo54
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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
2025-04-17T01:37:22
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PO_4110171000853451824009168
null
null
null
[ "test_Snapshot_31_of_40_of_AIMD_NVT_simulation_at_6000_K" ]
[ "DS_l0b6iq3no012_0" ]
2023-12-02T04:43:03
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CO_3718073398119376520390962
mlearn_Mo_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 Mo configurations
[ "Mo" ]
1
23
23
1,189
0
23
0
23
0
23
-539.741271
6,429.106993
0
2023-12-01T23:43:30
[ [ 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}
10.60732/3db3283a
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DS_l0b6iq3no012_0
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0