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Mo54
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Mo
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VASP
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DFT-PBE
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| true | null | null | -557.030668 | null | 6.633176 | 3.018728 |
{"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 |
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|
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 |
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|
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 | 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
|
Mo53
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Mo
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A
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VASP
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DFT-PBE
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[[3.86400614, 0.65583506, -1.82880923], [-2.89658911, -2.49464351, 2.99204959], [0.05829588, -0.03758936, 0.116006], [2.57575329, 1.57205037, 1.48027117], [-0.80836753, 1.37034884, -1.12626923], [-2.23095761, -4.49707918, 0.26009319], [1.34543113, 1.12755549, -0.30818987], [0.06200192, -0.24364641, -2.49810758], [-0.0274657, 0.72960753, 3.45471446], [-1.31458023, -0.37943298, 0.14041084], [2.71686062, 0.67511017, -1.21467938], [-1.99035061, 1.22735658, -1.87231517], [0.08909606, 0.42811381, -0.73444995], [0.59183118, 2.52954564, -2.35045832], [-0.51699541, -0.28830143, -4.62533362], [0.0389313, 0.47705918, 3.02837369], [-1.55544664, 0.21039634, -0.85323031], [1.27192196, -1.53882248, 1.88322801], [-1.71566501, -0.8652276, -3.02926711], [-2.80314433, -3.69633344, 5.51845622], [-2.77319101, 2.00778587, 1.68911438], [-3.16017895, -0.21361258, 1.20183711], [-2.48253033, -1.27751588, -2.96254776], [2.54959669, -0.28027622, 0.37143363], [-0.12185278, -0.00900704, -1.51744933], [1.74846323, 0.17816458, 0.96836957], [0.01355496, 0.3202554, 1.63828739], [3.11233664, 1.40213659, -1.36325025], [0.55292444, -1.13745218, -0.5199743], [-0.61504779, -0.50562781, 1.44388639], [-0.12844969, 0.31690017, 1.4397093], [1.73258772, -1.46503411, 4.20809259], [0.51742131, 2.85489972, 2.47744033], [0.56965871, -1.19582695, 2.45258514], [-0.32396598, -1.18283068, 1.68049794], [0.14189721, 0.0685029, 1.85733484], [-0.24463491, -0.14628258, -1.15452351], [0.13081869, -2.26430002, 3.98123223], [-0.05414092, -1.31208969, 0.8113743], [0.27501232, -2.39422814, -0.1256896], [1.50382486, -0.38690475, -0.65092055], [1.59059842, -1.74325517, -2.32003514], [-3.05626675, -1.32279297, 1.05863313], [-0.74820919, 0.51359332, -2.91472152], [-0.55486095, -1.38575375, 0.10792851], [3.46591085, 5.59076693, -0.711754], [2.21525142, 2.66093316, -0.78690154], [-1.2919538, 1.34149594, -3.70399444], [-0.7503224, 2.43365294, -1.76178045], [0.59798881, 2.34153602, 2.45332083], [0.26468237, -2.18361643, -3.52608438], [-0.95651447, 3.3231121, -3.63723956], [-0.47497604, -1.90923131, -0.61670469]]
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| true | null | null | -545.71746 | null | 7.20929 | 3.013845 |
{"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
|
[
"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
|
Mo54
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Mo
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A
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[
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[
1
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true,
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.24263474, -1.81564766, -0.35093843], [-0.14723266, -0.21870097, 0.6717819], [0.19464955, -0.74283776, -0.1440359], [0.73197143, -0.07357335, 0.6371039], [0.3881894, -1.68341371, 0.9198668], [0.86869772, 0.72672604, -2.48280968], [-0.05470808, 0.04749345, 1.05994526], [1.1409953, 1.14421299, 1.21728008], [1.8145457, -0.26023853, 0.05575603], [0.05342972, -0.98269442, 1.31900959], [-0.05163853, -0.38860252, -1.17951555], [0.71010033, -1.00202452, -0.55328962], [0.56819256, 0.45378769, -0.09977464], [-0.48051208, -0.60330268, 1.08597273], [0.344736, -0.23735106, 0.61335485], [-0.98923519, 1.32391507, 0.05854179], [2.17044318, 0.47049108, 0.50290966], [0.20499088, -0.16634514, -1.34089508], [0.93515782, -0.88444528, 1.63714788], [-0.1960035, -0.83239124, 0.72557481], [0.48869294, -0.58178446, -1.03071511], [-0.96833032, 1.2220431, -0.02728951], [0.39672929, -0.45178241, 0.77957649], [-0.64641047, -0.47948233, 0.04410168], [0.52074896, -0.67500349, -0.5971313], [-0.49452934, -0.30949217, -0.33514492], [-1.05026484, -0.53564875, 0.83246963], [0.28045634, 1.03191302, -0.33617737], [-0.27974733, 1.39491808, -0.62503263], [-0.50995802, -0.17734714, 0.64993617], [0.77862415, 0.00696786, -0.26935453], [-0.29830125, -0.27034576, 0.09259456], [0.22173833, -0.14210439, 0.7127668], [-0.30192344, 0.01693459, -0.12757422], [-1.81342738, 0.65383205, 0.19446566], [-0.6380581, -0.11701162, 0.17871565], [-1.41379525, 0.35996004, -0.83590258], [-0.48081524, 0.10923006, 1.01032153], [-0.87230605, 1.2387114, -0.69632877], [1.12195522, 0.53515633, -0.47910339], [0.14413388, -1.02818448, -0.50460558], [-0.67248317, -0.80956818, -0.91541184], [-0.5313645, 0.71751215, 0.56817023], [0.81940341, 1.29579424, -0.24986148], [-0.36519768, 0.04501546, -0.29644039], [0.63531886, 0.3487467, 0.120501], [-0.25174326, 0.6912448, 0.42740194], [-0.4864994, -0.83619954, -2.63748323], [-1.83149562, -0.15276207, -1.29357915], [-0.14071681, 0.61739132, 0.91577767], [-1.15485745, 0.52924431, 0.85936186], [0.33869608, -0.16468078, -0.2454754], [0.24081037, 0.16325485, -0.8472512], [0.76551278, 1.47846974, 0.61071532]]
| null |
[[0.043769987084809676, 6.8219694745904015E-6, 0.001175463413677594], [0.0, 0.04159925886742786, -0.001053878815905388], [0.0, 0.0, 0.04438188591498389]]
| true | null | null | -582.302979 | null | 2.809311 | 1.288553 |
{"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
| 2025-04-17T00:22:20 |
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|
PO_9594433243622802777836123
| null | null | null |
[
"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"
] | 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
|
Mo53
|
Mo
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A
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| true | null | null | -539.802553 | null | 8.312249 | 3.480427 |
{"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"}
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MD_3029330070173112270945428
| 2025-04-16T19:09:27 |
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PO_1248459022903475977393762
| null | null | null |
[
"test_Snapshot_4_of_12_of_Vacancy_AIMD_NVT_simulation_at_300_K"
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[
"DS_l0b6iq3no012_0"
] | 2023-12-02T04:43:03 |
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CO_6214786661937452891627664
|
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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[
[
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] |
[
3
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2023
|
[
1
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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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10.60732/3db3283a
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DS_l0b6iq3no012_0
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo54
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Mo
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A
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[
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| 1 |
VASP
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DFT-PBE
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| true | null | null | -583.089817 | null | 0.488129 | 0.200661 |
{"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
| 2025-04-16T20:08:56 |
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|
PO_1150252429617593235749933
| null | null | null |
[
"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
|
[
"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
|
Mo54
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Mo
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A
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VASP
|
DFT-PBE
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[[0.21613041003375502, 0.0208608960872936, -0.01627198254021608], [0.0, 0.23784197388283349, 0.0018294175323420123], [0.0, 0.0, 0.23982696727164726]]
| true | null | null | -522.704879 | null | 8.733817 | 4.157323 |
{"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"}
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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"
] | 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
|
Mo54
|
Mo
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A
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| 1 |
VASP
|
DFT-PBE
| null |
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| true | null | null | -555.802348 | null | 6.817633 | 3.198016 |
{"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"}
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MD_3029330070173112270945428
| 2025-04-16T20:03:20 |
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PO_1324459562890626279891021
| null | null | null |
[
"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
|
[
"Mo"
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[
[
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1
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] |
[
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
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo54
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Mo
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A
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.12087588, 0.05975042, -0.02979345], [0.08543251, 0.03877627, 0.07656849], [-0.11164444, -0.10668977, 0.03732081], [-0.12879395, 0.15320431, -0.06023997], [0.2540989, 0.09080216, 0.0252376], [0.0991777, 0.07277302, -0.02245281], [0.02423233, 0.01620723, -0.12318759], [0.01635638, -0.15297402, -0.13403294], [-5.2341E-4, 0.12938091, 0.14643999], [0.16760653, -0.02109071, 0.15614979], [-0.03220355, 0.0396238, -0.06233363], [0.08766502, -0.0839601, 0.00271901], [0.02984691, -0.06153414, 0.04768758], [-0.02746864, 0.0509834, -0.09643236], [0.00504995, 0.19824813, -0.01376145], [0.13957148, 0.01961372, 0.03433568], [0.088428, -0.17175788, -0.14113537], [-0.08121864, -0.07279709, -0.07073337], [-0.40701714, 0.05563075, 0.06318408], [-0.08282664, -0.06134528, -0.17584712], [-0.0381866, 0.05714269, -0.01411723], [0.03488152, -0.12421575, 0.0834981], [-0.25159308, -0.34848183, 0.10674501], [0.09903382, 0.07357713, -0.10019843], [-0.07842254, 0.11321921, -0.02841925], [-0.17186078, 0.16458741, -0.04413954], [0.05663227, 0.27287123, 0.09807594], [-0.03115428, 0.23311928, -0.133536], [0.10912163, 0.17237044, -0.04907072], [-0.20652264, -0.19953913, 0.19577211], [0.15523167, -0.14465552, -0.04985844], [-0.13145317, -0.11719116, 0.32492006], [-0.22794418, -0.03624063, -0.11182662], [-0.05797443, -0.07547602, 0.14419385], [0.02727906, 0.11093675, 0.08090218], [-0.27436398, -0.0537761, -0.30530343], [-0.16296217, 0.08712184, -0.09608785], [-0.01140916, -0.25697591, 0.12239973], [0.00566239, 0.04761288, -0.18355187], [-0.121807, 5.5662E-4, -0.02379374], [-0.06875492, -0.12132923, -0.09718062], [0.1542187, -0.04751132, 0.17039128], [0.22499873, -0.00802837, 0.07933553], [0.02943603, 0.18680908, 0.22615741], [0.03397143, -0.005777, -0.11127841], [0.01479996, -0.20463842, -0.01402947], [0.0143514, 0.24535879, 0.08584899], [0.28112607, 0.21590569, 0.00860602], [-0.00160313, 0.24380396, 0.02230495], [0.31517538, -0.07998155, 0.2611061], [-0.04971231, -0.12459374, -0.2856745], [0.00835095, -0.12984937, -0.15390976], [-0.06641725, -0.04882287, 0.22792762], [0.14122542, -0.29075418, -0.09590197]]
| null |
[[-0.0014794311496172346, -7.808127916479955E-5, 8.763702963652684E-5], [0.0, 0.012872469696694254, 0.052376478916599606], [0.0, 0.0, 0.010623429264309986]]
| true | null | null | -584.098171 | null | 0.442869 | 0.219494 |
{"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_1297890805728135909630302
| null | null | null |
[
"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"
] | 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
|
Mo54
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Mo
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A
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DFT-PBE
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| true | null | null | -576.107975 | null | 0.617551 | 0.282261 |
{"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"}
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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
|
[
"Mo"
] | 1 | 23 | 23 | 1,189 | 0 | 23 | 0 | 23 | 0 | 23 | -539.741271 | 6,429.106993 | 0 | 2023-12-01T23:43:30 |
[
[
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1
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] |
[
3
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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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10.60732/3db3283a
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DS_l0b6iq3no012_0
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo54
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Mo
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A
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.5514128, -0.82753075, 0.47256711], [0.66534086, -0.50318435, 0.22968107], [1.59785745, -1.03011724, -0.29720477], [-0.74659327, 0.02567284, -0.2541722], [0.78884744, 0.43267538, -0.2466074], [1.8537497, -0.05055408, 0.08432375], [0.88560106, 0.53434645, -0.74388524], [-0.19314048, -0.96373385, -0.36507624], [0.11353036, -0.08966326, 0.86427114], [0.6292996, -1.11964719, -1.11339077], [0.10409311, -0.41318066, -0.13163139], [0.08042274, -0.36333568, 0.13073853], [1.11179618, 0.10299976, 0.10944071], [0.11753824, 0.39914201, 0.36164039], [0.59095385, -1.15861485, 0.3991879], [0.44586144, -0.11409691, 0.38521256], [0.44436056, -0.03385145, 1.4968973], [-0.33321011, 0.91882113, -1.28579717], [-1.29827369, 0.21121297, 1.65087106], [0.95340408, -0.7376565, 0.39572122], [-0.30604115, -1.53985178, -0.1392635], [1.11934044, -1.5310304, 0.29154224], [-0.56933858, -0.26396265, 0.73535955], [0.86359033, -0.34772855, 0.97779579], [-0.12021581, 0.83073533, 0.25358821], [-0.22877346, 0.21256207, 0.51443743], [0.58960997, -0.70285391, -0.06962923], [-0.63740583, 0.17032366, -0.24558705], [0.01276969, 0.56921551, 0.36333225], [-0.8222071, -0.31761713, 0.35341673], [-0.13067989, -0.19277482, 0.9945154], [-0.86846288, 0.86375923, -1.49853265], [-0.09266499, 0.09123353, 0.66677512], [0.27042518, -0.21593109, 0.6785238], [-0.44701009, 0.51205275, -0.67366276], [-0.98618068, 0.9251224, -0.70319037], [-0.43341967, 0.43650914, -1.1811967], [-0.55245094, 0.83366988, -1.22777236], [-0.57923167, -1.10249618, 0.26037805], [-1.60357725, 0.30592941, 0.20794135], [-1.0133079, -0.10711908, -0.77293657], [-0.28075051, 0.01755873, -0.29400703], [0.10538314, -0.40298772, 0.81675788], [-0.20730248, 0.84049556, -0.53666088], [-0.42343855, 0.95648898, 1.09718516], [0.76145379, 1.45408672, 0.93894088], [0.32434064, -0.03144135, -1.04519913], [-0.73458712, 0.62733093, -0.62972465], [0.43088706, 0.12416138, 0.50298297], [-1.14328476, 0.43159513, -0.44463185], [0.62487084, 0.74107289, -1.13638944], [-0.85170357, 0.1555246, 0.42646961], [-0.43854607, 0.14305017, -0.31343689], [0.00505791, 0.29361289, -1.31090891]]
| null |
[[0.041119692513740626, -0.00132206398002634, 9.062359175326198E-4], [0.0, 0.04198668806339881, -0.002810489144293973], [0.0, 0.0, 0.04254628304709812]]
| true | null | null | -582.770663 | null | 2.110806 | 1.152967 |
{"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
| 2025-04-17T00:34:49 |
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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"
] | 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}
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10.60732/3db3283a
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DS_l0b6iq3no012_0
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo54
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Mo
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A
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VASP
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DFT-PBE
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[[-0.14108193632680427, 6.621617031649549E-5, 7.477952083720732E-5], [0.0, -0.05032621182534734, -1.0116862142144175E-4], [0.0, 0.0, -0.05069258841103669]]
| true | null | null | -582.138916 | null | 0.362718 | 0.190463 |
{"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"}
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MD_3029330070173112270945428
| 2025-04-17T00:11:48 |
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PO_3116986786925805447226936
| null | null | null |
[
"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
|
[
"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
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
|
Mo54
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Mo
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A
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| 1 |
VASP
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DFT-PBE
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[[0.044338176626575326, -3.157017730963011E-4, 6.907540564706262E-4], [0.0, 0.04546304636727852, -0.0033327973524752614], [0.0, 0.0, 0.045619758178411185]]
| true | null | null | -582.123776 | null | 2.530588 | 1.350363 |
{"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"}
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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"
] | 1 | 23 | 23 | 1,189 | 0 | 23 | 0 | 23 | 0 | 23 | -539.741271 | 6,429.106993 | 0 | 2023-12-01T23:43:30 |
[
[
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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
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo54
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Mo
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A
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true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.05110635, 0.00150247, -0.00697942], [-0.04665692, 0.05537869, -0.05790216], [-0.0210481, -0.01113943, 0.17863148], [-0.02052817, -0.10037924, 0.02829641], [0.00700316, 0.0506712, 0.11446211], [0.00801242, -0.00211489, -0.28802643], [-0.03658768, 0.01549685, -0.00229757], [-0.02636747, -0.17790762, 0.05278582], [-0.05204922, 0.06757814, 0.01565286], [-0.0301473, 0.04869922, -0.13855629], [-0.04143793, 0.10328816, 0.13810002], [-0.02082788, 0.03892975, -0.03323995], [-0.07375172, -0.13022399, -0.03594371], [-0.02732405, -0.19254163, 0.14360454], [0.00303426, -0.16723567, -0.08260862], [0.03974763, 0.01725894, -0.06027565], [0.03261012, 0.06325245, -0.04974262], [0.07219231, 0.10837303, 0.08226563], [0.07508723, 0.03154624, 0.10965762], [0.06547102, 0.06325239, 0.05931411], [-0.05217731, 0.11457271, -0.15758397], [0.05741842, 0.09472687, 0.04149797], [0.06362663, -0.13940254, 0.09473813], [0.00910923, -0.01564257, -0.22341828], [-0.01549828, -0.02845918, -0.01687027], [0.07562418, 0.17412168, -0.00285314], [-0.04173139, 0.01217213, 0.04101642], [-0.0156494, 0.06362772, -0.10641382], [-0.08102126, -0.05805088, 0.2047506], [0.0571902, 0.10042383, -0.08592426], [-0.03591434, 0.06138158, -0.01246686], [0.03550425, -0.14800472, 0.1163498], [-0.03333682, 0.07054813, -0.04804551], [-0.03786641, -0.05599644, -0.14445048], [0.04412226, 0.18399705, -0.07193461], [-0.00847103, -0.12656054, 0.09405919], [-0.01296535, -0.08202429, 0.05304398], [0.07628543, 0.0972534, 0.02425316], [-0.0501776, -0.05956652, 0.02138164], [0.06401451, 0.15568785, 0.04496859], [-0.05720042, 0.05982459, 0.00202388], [0.01192934, 0.06860448, 0.04916857], [0.00309332, -0.07974443, 0.05034084], [-0.08743002, -0.23167504, 0.05294904], [-0.03729225, 0.03469041, -0.13474644], [0.00466783, -0.12872122, -0.12136172], [0.04080038, 0.02970657, -0.14070362], [-0.07255815, 0.11953105, 0.2312802], [0.02109968, -0.05363935, -0.15228955], [0.05849373, -0.02621282, 0.06514648], [9.9635E-4, -0.15315175, 0.09869718], [0.01348974, 0.16234918, -0.03764145], [-0.0082874, 0.05727109, 0.0846427], [0.05257391, -0.15732307, -0.08080254]]
| null |
[[-0.20833163813945477, 2.2101183814752614E-5, -1.1097403225820434E-5], [0.0, -0.07745722811635725, 2.0865365007827732E-5], [0.0, 0.0, -0.07754895957598036]]
| true | null | null | -576.146992 | null | 0.288146 | 0.142451 |
{"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
| 2025-04-16T22:31:03 |
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|
PO_1292269576125817612616479
| null | null | null |
[
"test_Mo_3x3x3_cell_mode_1_strain_0.1000"
] |
[
"DS_l0b6iq3no012_0"
] | 2023-12-02T04:43:03 |
1598026400561975349577509681706152503095945704069269447263353199108266062788335333606402681510234653731876138004387551229808553396325887068055339443963655
|
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
|
[
"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
|
Mo54
|
Mo
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A
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| true | null | null | -526.306867 | null | 10.0563 | 3.801427 |
{"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"}
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MD_3029330070173112270945428
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PO_4085697418489575806032676
| null | null | null |
[
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] |
[
"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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[
[
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[
3
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2023
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[
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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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10.60732/3db3283a
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DS_l0b6iq3no012_0
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo53
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Mo
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A
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[
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| 1 |
VASP
|
DFT-PBE
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[[-0.94686918, 0.45455152, 0.12067735], [-1.09832121, 0.83842503, -0.12647141], [-1.2249112, 0.27936688, -0.01365883], [-1.57843091, 0.99620335, 1.42968576], [-1.37734411, 1.06227416, 0.60933832], [-1.36133198, 0.55632452, 0.29684834], [-1.12353248, 0.53152857, 1.22917869], [-1.43013105, 0.54997127, -0.01677188], [-0.4876979, 0.35552589, 0.71848661], [-0.8380138, -0.0104286, 0.38790203], [0.06725938, 1.1216311, 0.56395851], [-0.73094697, 0.87925956, -0.57357148], [-0.21199985, 0.919319, 0.67858288], [-0.72370098, -0.37435908, 1.31351815], [0.13021194, 0.95741344, 1.27033032], [-0.7606634, 1.30476658, 0.26826216], [-0.30374031, 1.28406226, 0.58584263], [-1.3951751, 0.55582235, 0.42112857], [-0.16919631, 0.83582388, 0.28099866], [-1.01365474, 0.7191535, 0.97498609], [0.23489977, 0.36092992, -0.285089], [1.34727195, 0.30786287, 0.98688272], [0.16791297, 0.39340062, 1.46496653], [-0.48434855, 1.21418573, 0.65765695], [0.34132288, 1.19068917, 0.31961225], [-0.11356164, 1.35130373, 1.32022683], [0.56939213, -1.95850885, -1.58654709], [2.10182672, 0.00500942, -0.37747091], [0.45033631, -2.09948565, -0.30924151], [2.22299213, -0.39569713, -0.43233576], [0.76206342, -0.44113596, -0.31717149], [0.95803142, -0.11733525, -0.09664728], [0.12561821, -0.64575343, -2.34296544], [1.04768963, -0.51582496, -0.03414413], [0.35960326, 0.26758515, 0.86265718], [-0.34567578, -0.53250141, 0.27659739], [0.10688376, -0.78190536, -0.52075568], [0.13572172, -0.42473335, -1.02834829], [0.0643063, -0.30602524, -0.63317669], [1.91546547, 0.02477077, 0.13128684], [0.58904034, -0.33918564, -1.11696893], [-0.06677003, -0.90655613, -1.01935598], [0.5179099, -1.51347211, 0.22018297], [0.04302116, -0.93074396, -0.4051862], [0.21829299, -1.21660612, -0.9328966], [-0.36415308, 0.18896501, -1.29994342], [1.30159312, -0.71406225, -0.41347922], [-0.54469239, -1.08967211, -0.47981062], [-0.0394716, -0.49565107, -0.14723221], [0.41392029, -0.67160682, -1.18289277], [1.22191803, -0.40995899, -1.33210527], [0.5101182, -2.01848861, -0.39045609], [0.80971115, -0.59642715, 0.02489946]]
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| true | null | null | -568.11906 | null | 2.584008 | 1.430309 |
{"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
| 2025-04-17T02:04:30 |
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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
|
[
"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
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] |
[
3
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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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| true | null | null | -584.165244 | null | 0.326203 | 0.193117 |
{"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"}
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MD_3029330070173112270945428
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PO_1169040781987479746730679
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[
"DS_l0b6iq3no012_0"
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mlearn_Mo_test
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[
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"Jörg Behler",
"Gábor Csányi",
"Alexander V. Shapeev",
"Aidan P. Thompson",
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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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BSD-3-Clause
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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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DS_l0b6iq3no012_0
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo24
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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"}
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MD_3029330070173112270945428
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[
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CO_6207452786844082162403239
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mlearn_Mo_test
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[
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"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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[
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[
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[
3
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2023
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[
1
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BSD-3-Clause
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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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10.60732/3db3283a
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DS_l0b6iq3no012_0
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo34
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DFT-PBE
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| true | null | null | -353.193241 | null | 0.061229 | 0.027727 |
{"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"}
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MD_3029330070173112270945428
| 2025-04-17T01:13:01 |
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PO_1274495289921431843127624
| null | null | null |
[
"test_Mo_surface_mp_Mo_mp-129__3_2_2_"
] |
[
"DS_l0b6iq3no012_0"
] | 2023-12-02T04:43:03 |
4820002317394051772239624274699081546416698042572153421865860835400583757423122295808559679835395982044462382985956359581136153750915530953688867283790044
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CO_4820002317394051772239624
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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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[
[
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[
3
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2023
|
[
1
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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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10.60732/3db3283a
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DS_l0b6iq3no012_0
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mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
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Mo54
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Mo
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A
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[
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VASP
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DFT-PBE
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| null |
[[0.10464953602698332, 0.001044098371105129, -0.002301887290153123], [0.0, 0.10212425888370573, -0.0014325449330635995], [0.0, 0.0, 0.10637229865138226]]
| true | null | null | -562.278099 | null | 5.702826 | 2.927623 |
{"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
| 2025-04-17T01:57:13 |
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|
PO_7410810084576680433691277
| null | null | null |
[
"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
|
[
"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
|
Mo54
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Mo
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A
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[[0.21031544564153462, 0.03071666966119295, 0.0024389695550848974], [0.0, 0.23662369995806146, 0.012990896090848764], [0.0, 0.0, 0.26973533653500187]]
| true | null | null | -520.733014 | null | 12.969881 | 4.383785 |
{"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
| 2025-04-16T22:18:40 |
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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
|
[
"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
|
Mo54
|
Mo
|
A
|
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[
"Mo"
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[
1
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.65638647, -1.49481603, 0.01099072], [0.52201925, -0.27858758, -0.96794005], [0.50090177, -1.03582869, -1.62756029], [-0.34422296, 0.88321705, -1.06432948], [0.69763216, 0.06944275, -0.30911903], [-0.62668947, -1.22435672, 0.68953497], [0.70115265, -0.22016775, -1.01067743], [1.23851106, -1.76078814, -2.17033524], [-0.58513484, -0.10547945, 0.68449264], [0.28749103, -0.8731149, -0.71908254], [1.0321118, -0.52123718, -0.16665568], [0.59938336, -1.65284355, 0.05256307], [0.75273596, -0.87020909, -0.1979211], [1.31412012, -1.0327677, 1.32127346], [0.83121973, -1.22170368, -1.06676614], [0.33884234, -0.60230866, -1.14867915], [-0.15991596, -0.50625062, -0.02883511], [0.63581972, -0.85922067, -1.61373711], [-0.67664233, -0.253146, -0.35150255], [-0.13140994, -0.5616291, -0.74758818], [0.01575561, -0.16693179, 0.49264104], [1.04488687, -1.84408626, -2.0326225], [0.12065637, 0.15898818, 0.02721919], [0.4199348, -0.8327158, 1.13499308], [1.09515886, -1.0484402, 1.26361325], [0.73625161, -0.26422919, 0.15129661], [-0.27145195, -1.30983148, -2.15762684], [-0.02714488, 0.51211803, 1.23218027], [-2.12698889, 0.44480644, 0.16021046], [-0.37309613, 0.73439165, -0.05740868], [-2.21087262, 1.4209466, -0.11609713], [-0.49225252, 0.10091416, -0.55308331], [-0.72903606, 0.80179647, -0.13911609], [-0.2291756, 0.88816539, -0.19772927], [0.12241663, -0.31370259, 1.04517284], [-1.59472342, 1.42345365, 1.67440575], [-0.02451976, -0.01054751, 1.09593385], [0.99113452, 1.30478858, -0.21586686], [0.75709059, 0.96250228, 0.95182982], [-0.39637497, 0.21784438, 0.86783817], [-0.72782269, 1.13175365, -0.66586009], [0.85795343, 1.16761295, 0.72191597], [-0.25874096, 0.76797, 0.82741701], [0.26282664, -0.12862545, -0.62092735], [-0.33913226, 1.17458539, 0.86027301], [-1.50173985, 0.99041752, 1.39724878], [0.35970359, 1.2348101, 0.87717144], [-0.60258707, 1.60277005, -1.39256264], [-0.20406919, 0.84469615, 0.87599395], [-0.72083972, 1.67449348, 1.24022067], [-0.25162635, 0.07402507, 0.72534632], [-0.43416883, -0.25357657, 0.82074079], [-1.53187161, 0.85875337, 0.06374115], [0.6801539, -0.19812102, 0.07337156]]
| null |
[[0.04800718535113454, 0.002299615380831302, -9.6941247290481E-4], [0.0, 0.04741854238396337, -0.0030012983197813493], [0.0, 0.0, 0.05028476196324236]]
| true | null | null | -581.543487 | null | 3.0569 | 1.44248 |
{"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
| 2025-04-17T22:06:06 |
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PO_5960124705011369925027993
| null | null | null |
[
"test_Snapshot_7_of_40_of_AIMD_NVT_simulation_at_300_K"
] |
[
"DS_l0b6iq3no012_0"
] | 2023-12-02T04:43:03 |
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|
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"
] | 1 | 23 | 23 | 1,189 | 0 | 23 | 0 | 23 | 0 | 23 | -539.741271 | 6,429.106993 | 0 | 2023-12-01T23:43:30 |
[
[
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1
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] |
[
3
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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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Mo
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A
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.50720678, -1.27902652, -0.20002907], [0.31744721, 0.23134763, -0.99343219], [1.09712337, -1.12432164, -0.17019479], [0.41894694, -0.09863131, -0.26367524], [2.01531373, 0.11770166, -1.3052642], [0.0660425, -0.23353466, 0.94864678], [0.46537662, -1.66540391, -0.67367634], [1.10294682, -0.59110182, 0.04718714], [0.07331645, -0.37568864, -0.08814916], [1.00730399, -0.90056605, -0.16108713], [-0.4115669, 0.74996112, 0.33706511], [0.04763241, -1.16581874, -1.6198106], [0.60876745, -0.68929802, -1.60806073], [-0.35067127, 0.93502591, 0.33367078], [0.14515409, -0.79114146, -1.09721718], [0.68798819, 0.16428516, -1.09180593], [0.62114747, -1.12870711, -0.73988991], [0.0317494, -0.38070341, 0.64625676], [0.73326401, -0.6771932, -0.12743837], [0.74753554, -0.34686701, -0.6037376], [0.54489474, -0.37593245, -0.39846996], [0.13293004, -1.19718076, -0.52828587], [0.2041987, -0.05662469, -0.39372276], [0.48085496, -1.23478184, 0.2454564], [0.88828012, -0.31804802, -0.74543465], [-0.32989641, -0.78201936, 0.44933077], [0.38489152, 0.17779287, -0.13417885], [-1.43987796, 1.56079712, 1.87939912], [-0.41848221, 0.37007785, -2.0807727], [-0.60170983, 0.57614012, 1.11085426], [-1.12032077, 0.07595699, 0.69228827], [0.90981629, -0.10339234, 0.7327573], [-1.15498495, 1.09622881, 0.96133484], [0.1528706, -0.29137951, 1.39136746], [-0.69130559, 1.50307002, -0.26195758], [0.07575844, 0.22361969, 0.27857823], [0.41113444, 0.22723766, 0.01021989], [-0.15223918, -0.20644942, 0.46201929], [0.63405713, 2.32784002, 0.97697551], [-0.92947973, 0.68049464, 1.7815189], [-0.81430022, 0.11938337, -0.88482719], [-0.07779292, 0.66579734, -0.10348997], [-0.97112666, 1.23170676, 0.18176947], [1.20532756, -0.82978125, -0.55265321], [-0.341214, -0.53429754, 1.17178841], [-0.38859315, 0.58042443, 0.20855008], [-1.21847695, 0.17587747, -0.67990057], [-1.24212469, 0.44292312, 0.38055615], [0.42355226, -0.33079188, 0.16007461], [-0.10549384, 0.12464665, 0.44408577], [-0.54042734, 1.28337544, 0.1224031], [-0.99481017, 0.86177632, 1.10874436], [-0.64643549, 0.88697225, 0.75120299], [-1.18708598, 0.31822219, -0.30693998]]
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[[0.04472107448692089, 0.00259066943438949, -0.0018704741793720725], [0.0, 0.043408878332822566, -0.0026594383819384714], [0.0, 0.0, 0.04491231432653795]]
| true | null | null | -582.539924 | null | 2.83575 | 1.269782 |
{"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 |
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|
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
|
[
"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
|
Mo54
|
Mo
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A
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-5.32674245, -3.45281202, 0.02187015], [2.492095, 2.402473, 3.20843705], [-1.56227107, 0.58866704, 0.19990832], [-4.01663247, -3.43331795, -4.63123584], [2.60724399, -2.76407232, 1.65018198], [1.19835565, -0.3556825, -1.65921893], [-1.64455251, 5.86828236, 0.90948152], [-1.79045744, 3.02892512, 2.84227886], [-3.65832006, -1.12450018, 3.37055873], [-0.2623971, 3.0389557, -0.42918459], [1.70969794, -0.00224095, -1.74872475], [1.88840149, -2.21765666, -2.73192139], [-1.5559414, 0.09649557, -0.8014512], [0.46973426, 0.36007504, -0.89224299], [0.92121606, -3.26147954, -0.67661843], [0.55422964, -0.79760294, 3.41684664], [-1.39298499, -2.27063452, -0.7825723], [-7.82312263, 1.98114982, -6.05354079], [-2.87944972, -0.90489915, 0.30439003], [2.3704029, -4.19046517, -2.08839778], [-2.5474021, 7.32491827, 1.48237511], [-2.37416795, 1.46140068, 4.20511214], [-3.07734073, 0.61666513, 3.72928747], [9.73060531, 4.08318133, 7.23077536], [-2.27167655, -3.46052203, 3.70359933], [2.18339452, 0.67421829, -4.85145578], [-2.0198426, -1.57491349, 1.02207547], [1.84808092, -2.97582952, -0.12709838], [3.74112024, -1.08904704, 0.60055061], [-3.51294391, -8.14688471, -0.54762664], [-2.63482969, 1.20543987, -4.23662404], [-5.78366106, -8.52522717, 2.85929121], [4.2288231, -4.732734, -2.07955846], [1.12656073, 1.27076963, 2.09146586], [1.59592261, 1.62492872, 0.67822951], [0.3794735, -0.88868482, -0.20638127], [2.17203977, -0.34537271, -0.26667478], [4.76194785, -1.37412127, -3.35340343], [-0.01905157, 0.36548224, -2.06780424], [1.24420547, 2.55022174, -0.31494656], [-0.26059489, 1.48372002, -2.6868897], [0.21054903, 5.16212572, -2.26254053], [-0.06189529, -6.21046533, 4.75450094], [-0.26944059, 4.66043083, 3.96107713], [-0.94881846, 3.78879762, -2.71521267], [-0.15740995, 0.47766715, 0.04771441], [0.350323, -2.24356397, -0.66236473], [1.08409875, 1.76952524, -4.28414735], [-0.70963393, 1.48459549, 2.01422382], [2.36042737, -0.31950957, 0.36029736], [2.85750659, 1.85427132, -3.4038837], [1.03295068, -0.25407501, 2.29219286], [2.57830165, 3.98571383, -1.03521331], [0.86387309, 3.7072178, 0.64021269]]
| null |
[[0.2759486153151087, -0.02050606005197801, 0.005060565667193139], [0.0, 0.2674585401115348, 0.01641383331812003], [0.0, 0.0, 0.2574028946908973]]
| true | null | null | -515.43206 | null | 12.792231 | 4.458067 |
{"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 |
4110171000853451824009168954463632175806167191599605344960079125769727721357311982366093477435126740324895544558678453899209722085966810656936400354759270
|
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 |
3718073398119376520390962248972350364855176941313330603270736065336235987115780587304445370773827008619053060551512132167750489915259639926178772157676330
|
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
|
6506633005704988515291530087982727171179365410195458789352340002214421399991632105408093548246699321598536350318389971962231541348731315699056028349206037
|
DS_l0b6iq3no012_0
|
mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_0
|
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