Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Ag24V24
|
AgV
|
AB
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[
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[6.93308783, 5.56169796, -0.267829001], [5.46074295, 9.32954407, -8.88924026], [-4.20306492, -5.85165596, -2.6508491], [-7.30183887, 3.61745501, 2.67694497], [-5.53115988, 5.17500877, -3.35957599], [5.22609711, -18.8713093, -20.5682907], [-11.4900789, -0.416500002, -21.6493626], [-5.06716299, 2.22081089, -3.58308697], [2.28414011, -2.27516198, -0.990889013], [1.54897904, -8.27657509, 2.83569503], [-8.41271877, -7.08733082, -2.11791492], [1.201249, -0.966274023, 2.91311908], [0.881446004, 0.165768996, -0.150769994], [0.0679180026, 3.23598289, -0.607517004], [-10.2945576, -3.98549891, 0.306185991], [1.24687004, 4.43458891, 9.69728756], [-5.00828409, -10.9664516, -10.6701422], [0.155938998, 1.333606, 1.81074703], [15.535759, 5.89247894, 16.7506657], [-5.47186613, 4.75658512, -2.36901689], [-1.02180004, 12.9357567, 12.2090464], [-1.98342299, -2.45518398, -1.94873095], [1.35459006, -1.95316803, 3.49074697], [1.34035003, -0.085235998, 0.145297006], [5.24310207, 0.579550982, 5.36688185], [2.94416404, -0.275384992, -1.42989194], [-0.236322001, 0.716822028, -0.207220003], [2.91965508, -0.18355, -0.740846992], [-4.0795002, 1.90517199, 0.112227], [6.15357399, 4.44797802, -0.806688011], [-1.68029499, -2.41968894, -3.01379299], [2.29597807, -0.740848005, -1.19509494], [0.526934028, 6.96251202, 1.89049804], [-1.27416503, -3.05519795, -1.34491396], [-3.00023389, 3.44232202, 1.28506601], [1.16625905, 2.68653488, 4.17993689], [3.00146699, -0.880087972, 7.74458885], [4.28759289, -1.16736495, 1.57732701], [4.48792505, -5.16956282, -2.18979502], [-0.100124002, -5.28876305, -7.2704339], [0.009571, -0.0757070035, 5.14954376], [3.757411, 0.071258001, 1.34160805], [0.525857985, 0.0987429991, -0.778155029], [2.03377295, -8.60169506, -2.43624997], [-10.0020514, 15.8146257, 19.4735107], [0.993044019, -0.434834987, 0.410189003], [0.578463018, 0.654017985, 2.091043], [1.99670804, -4.5557909, -2.22186303]]
| null |
[[0.13982166328712417, -0.004846263451355937, 0.009614433140528822], [-0.004846263451355937, 0.15170582122128043, 0.027035140469327215], [0.009614433140528822, 0.027035140469327215, 0.15841295316946372]]
| true | null | null | -191.35522 | null | 28.39882 | 7.813223 |
{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"}
|
MD_5823992481922259372942225
| 2025-04-17T00:22:20 |
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|
PO_3065610627514806780012858
| null | null | null |
[
"unep_v1__trainset_combined-train-xyz_train__index_53541"
] |
[
"DS_14h4rvviya0k_0"
] | 2024-09-24T16:08:11 |
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|
CO_1000165721468983042063182
|
UNEP_v1_2023_train
|
[
"Keke Song",
"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
] |
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
|
[
"Ag",
"Al",
"Au",
"Cr",
"Cu",
"Mg",
"Mo",
"Ni",
"Pb",
"Pd",
"Pt",
"Ta",
"Ti",
"V",
"W",
"Zr"
] | 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 |
[
[
1,
1,
1
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] |
[
3
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2023
|
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0.06446792019453453,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
|
10.60732/23c88dd7
|
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|
DS_14h4rvviya0k_0
|
UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0
|
Mg102Pd26
|
Mg51Pd13
|
A51B13
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[
"Mg",
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MD_5823992481922259372942225
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[
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"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
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"Wanlin Guo",
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"Paul Erhart",
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The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
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{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
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10.60732/23c88dd7
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{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
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MD_5823992481922259372942225
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The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
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MD_5823992481922259372942225
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CO_1001548325279146186597291
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DFT-PBE
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MD_5823992481922259372942225
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PO_4322879027269830388006738
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[
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CO_1002098617388728700084507
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UNEP_v1_2023_train
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MD_5823992481922259372942225
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MD_5823992481922259372942225
| 2025-04-16T20:07:25 |
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DFT-PBE
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{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"}
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MD_5823992481922259372942225
| 2025-04-16T20:07:46 |
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PO_7312793723675592037154407
| null | null | null |
[
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[
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CO_1003206713110218757741127
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UNEP_v1_2023_train
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[
"Keke Song",
"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
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"Haikuan Dong",
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"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
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The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
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10.60732/23c88dd7
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DS_14h4rvviya0k_0
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Cr87Pt21
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Cr29Pt7
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| 1 |
VASP
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DFT-PBE
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{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"}
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MD_5823992481922259372942225
| 2025-04-16T19:44:44 |
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PO_3758118554543080187853538
| null | null | null |
[
"unep_v1__trainset_combined-train-xyz_train__index_52451"
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[
"DS_14h4rvviya0k_0"
] | 2024-09-24T16:08:10 |
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CO_1004660511588961467037145
|
UNEP_v1_2023_train
|
[
"Keke Song",
"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
] |
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
|
[
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"Cr",
"Cu",
"Mg",
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"Pb",
"Pd",
"Pt",
"Ta",
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"V",
"W",
"Zr"
] | 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 |
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
|
10.60732/23c88dd7
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DS_14h4rvviya0k_0
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UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0
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Al108
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Al
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true
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"}
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MD_5823992481922259372942225
| 2025-04-17T00:22:06 |
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PO_1936649159399836210597026
| null | null | null |
[
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[
"DS_14h4rvviya0k_0"
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CO_1004790775074652197123909
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UNEP_v1_2023_train
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[
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"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
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"Nan Xu",
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"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
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"Zheyong Fan"
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The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
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{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
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10.60732/23c88dd7
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Al24Pd12
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Al2Pd
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A2B
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VASP
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DFT-PBE
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| true | null | null | -171.74176 | null | 0.071541 | 0.043616 |
{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"}
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MD_5823992481922259372942225
| 2025-04-16T19:44:09 |
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PO_3200296995855069743113877
| null | null | null |
[
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[
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CO_1005283734491210032094850
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UNEP_v1_2023_train
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[
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"Shunda Chen",
"Ke Xu",
"Ting Liang",
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"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
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"Shirong Liang",
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"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
] |
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
|
[
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"Au",
"Cr",
"Cu",
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"Mo",
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"Pb",
"Pd",
"Pt",
"Ta",
"Ti",
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"W",
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
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10.60732/23c88dd7
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DS_14h4rvviya0k_0
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UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0
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Al8Cr22
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Al4Cr11
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A11B4
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{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"}
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MD_5823992481922259372942225
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[
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CO_1005438906985183462203783
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UNEP_v1_2023_train
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[
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"Eric Lindgren",
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The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
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{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
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Mg87Pt21
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DFT-PBE
| null |
[[-0.181227997, -0.0192729998, -0.0271290001], [0.574904978, 1.30658197, -1.92536795], [0.0861819983, 0.0850040019, -0.106872], [1.04052997, -0.706220984, 0.125847995], [0.174919993, 0.160481006, 0.00744999992], [-0.573558986, -1.30629206, 1.92713296], [0.217259005, 0.346897006, -0.0432769991], [0.0164100006, 0.156845003, 0.0376930013], [-0.169630006, 0.253233999, 0.181844994], [0.142170995, -0.0180459991, 0.0104029998], [0.00133899995, -0.00773099996, 0.00901299994], [-0.0224539991, 0.0576089993, -0.140387997], [-0.00561300013, 1.02509606, 0.393397003], [-0.151419997, -0.172036007, -0.0249630008], [-0.180039003, -1.229527, 0.81280899], [-0.621903002, -0.622404993, 0.429322988], [-0.0304569993, 0.123199001, -0.225697994], [0.405533999, -0.916890025, 0.494695991], [-0.137665004, 0.0917000026, -0.241523996], [0.0306579992, -1.08642495, -0.220933005], [-0.0106870001, -0.0518859997, -0.0363159999], [0.385711014, 0.521134973, -0.580154002], [0.0421940014, 0.00669600023, -0.074977003], [-0.0445200019, -0.0107089998, 0.0732199997], [-0.777912021, 0.304859996, -0.0927369967], [0.524020016, -0.0913340002, 1.11956096], [0.458532989, -1.01546502, 1.16989303], [0.330736995, -0.773437023, 0.138576999], [-0.212738007, -1.12133002, -1.63642597], [-0.45618999, 1.00957596, -1.17861497], [-0.0596849993, 0.0185250007, -0.120347999], [-0.00360599998, -0.00161599996, -0.0074479999], [0.00365799991, 7.39999989E-4, -0.00531700021], [-0.682090998, -0.327048987, -0.568223], [0.736763, -0.0441019982, -0.658854008], [-0.268382996, -0.574896991, -0.326124996], [0.136023, -0.166869, 0.303826988], [-0.0998800024, -0.157941997, 0.136794001], [0.176174998, 0.123695001, -0.0956080034], [0.0510459989, -0.121919997, -0.259306997], [0.373641998, 0.931895018, 0.0982810035], [-0.191046, -0.0179689992, -0.119157001], [-0.648127019, 0.0354439989, -0.172711998], [0.0722590014, -0.182294995, -0.140596002], [0.325697005, -0.0591530018, 0.0109099997], [-0.0682500005, -0.00324300001, 0.133239999], [0.583256006, -0.692128003, 0.102527], [-0.145933002, -0.172797993, -0.0102040004], [0.0151049998, -0.117155999, 0.341544986], [-0.218950003, 0.504763007, 0.616654992], [-0.0274650007, -0.144044995, -0.0419650003], [-0.103698, 0.142598003, 0.00618000003], [0.105332002, 0.122679003, 0.198102996], [-0.780987024, -0.948728979, 0.34098199], [-0.0123490002, 0.219338, -0.243875995], [-0.0495910011, -7.22000026E-4, 0.0338700004], [0.0321950018, 0.0395129994, -0.294918001], [0.0861179978, 0.093355, -0.0298909992], [-0.668633997, -0.673565984, 0.916100025], [-0.0201459993, 0.014335, -0.02293], [0.00289799995, -0.102935001, 0.349619001], [-1.04142296, -0.774173021, 0.248906001], [-0.145931005, 0.0220350008, 0.0221360009], [-0.133089006, -0.0870470032, 0.154795006], [-0.210602999, 0.11812, 0.136318997], [-0.0383899994, -0.326301992, -0.095250003], [-0.101515003, 0.267713994, 0.155682996], [-0.179129004, -0.0403320007, 0.133357003], [-2.09000005E-4, 5.6299998E-4, -0.00120900001], [0.0184550006, 0.137600005, -0.347387999], [0.0902130008, 0.0643849969, -0.135579005], [-0.0183789991, 0.0633639991, -0.113605], [0.0823640004, -0.0872640014, 0.00692699989], [-1.29313803, 0.403508008, -0.530083001], [-0.0219880007, -0.0680150017, 0.0805940032], [-0.386308014, -0.518462002, 0.583135009], [-0.168375999, 0.844891012, -0.0353710018], [0.0729020014, -0.0374789983, -0.0662240013], [-0.343710005, -0.466021001, -0.448190004], [-0.119856998, 0.0212660003, -0.063876003], [-0.0052149999, 0.00230999989, -2.72000005E-4], [-0.0756039992, 0.256276011, -0.341327995], [0.690053999, 1.04066002, -0.930091023], [-0.043575, 0.114809997, -0.0203019995], [0.00282700011, 0.0135810003, -0.00849600043], [0.0413930006, 0.0685930029, 0.0275950003], [0.156240001, 0.0271249991, -0.0164420009], [-0.153043002, 0.34088999, -1.005072], [-0.86798197, 4.52264595, 1.94289303], [0.737026989, -0.438951999, -0.568037987], [-1.45854294, -1.88673306, 0.527557015], [-1.03865695, 3.49649405, -5.04245806], [1.11863697, 0.737999976, -2.06178808], [-1.10508502, 0.0804189965, -1.04237604], [0.0933369994, -0.0143980002, -0.683390021], [0.509387016, 0.277637988, 1.09079301], [2.19492698, -1.89357495, 4.5328331], [-1.19083095, 0.869280994, 0.58028698], [0.575662017, 0.164851993, 0.470571995], [0.52779001, -0.0147270001, 1.32293105], [0.294629991, -0.250438005, -0.0423059985], [1.55742002, 0.996279001, 2.16999006], [0.955547988, 0.644249976, 0.312041014], [-3.80602407, 1.09684598, -5.3600812], [-1.962327, 0.746254981, 0.920625985], [1.23596704, -2.11082792, 1.22649598], [4.24743509, -3.35751891, 3.79590988], [1.20028305, 0.893957019, -2.32979894]]
| null |
[[-0.016418414585818428, -0.003986813886230938, 0.005271797060540406], [-0.003986813886230938, -0.01161327019658381, -0.004869019993628907], [0.005271797060540406, -0.004869019993628907, -0.001958086242972096]]
| true | null | null | -124.62372 | null | 6.664785 | 0.959685 |
{"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"}
|
MD_5823992481922259372942225
| 2025-04-16T20:03:53 |
5897167108749167298292051308057999503553055926891798892913846655302215635307544289063794073618085685487527479596743472093995370847457093641228951281832948
|
PO_5897167108749167298292051
| null | null | null |
[
"unep_v1__trainset_combined-train-xyz_train__index_37367"
] |
[
"DS_14h4rvviya0k_0"
] | 2024-09-24T16:07:57 |
10054787682492526547045719662906838636389320994941181787529887560781542907128039901774246853139539417663593987796461219384562339251869500597413752558556693
|
CO_1005478768249252654704571
|
UNEP_v1_2023_train
|
[
"Keke Song",
"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
] |
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
|
[
"Ag",
"Al",
"Au",
"Cr",
"Cu",
"Mg",
"Mo",
"Ni",
"Pb",
"Pd",
"Pt",
"Ta",
"Ti",
"V",
"W",
"Zr"
] | 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.06446792019453453,
0.0710054215065666,
0.06278340258231302,
0.05986345510452839,
0.06370833037303812,
0.058991739533784934,
0.0552317991548613,
0.06111057996349408,
0.058951684181381164,
0.06162048167584577,
0.061447103398652794,
0.06198931253027907,
0.06737514936699386,
0.0605619385854964,
0.06375642603340616,
0.06713525581482381
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None}
|
10.60732/23c88dd7
|
8549940910780498611069321638231665630302440520748521262567497929631319228351604770823618686758772092491035519826433487082690439157183738151874482700024507
|
DS_14h4rvviya0k_0
|
UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0
|
End of preview. Expand
in Data Studio
Cite this dataset
Song, K., Zhao, R., Liu, J., Wang, Y., Lindgren, E., Wang, Y., Chen, S., Xu, K., Liang, T., Ying, P., Xu, N., Zhao, Z., Shi, J., Wang, J., Lyu, S., Zeng, Z., Liang, S., Dong, H., Sun, L., Chen, Y., Zhang, Z., Guo, W., Qian, P., Sun, J., Erhart, P., Ala-Nissila, T., Su, Y., and Fan, Z. UNEP v1 2023 train. ColabFit, 2023. https://doi.org/10.60732/23c88dd7
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_14h4rvviya0k_0
Dataset Name
UNEP v1 2023 train
Description
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eric Lindgren, Yong Wang, Shunda Chen, Ke Xu, Ting Liang, Penghua Ying, Nan Xu, Zhiqiang Zhao, Jiuyang Shi, Junjie Wang, Shuang Lyu, Zezhu Zeng, Shirong Liang, Haikuan Dong, Ligang Sun, Yue Chen, Zhuhua Zhang, Wanlin Guo, Ping Qian, Jian Sun, Paul Erhart, Tapio Ala-Nissila, Yanjing Su, Zheyong Fan
Publication
https://doi.org/10.48550/arXiv.2311.04732
Original data link
https://zenodo.org/doi/10.5281/zenodo.10081676
License
CC-BY-4.0
Number of unique molecular configurations
104799
Number of atoms
6840534
Elements included
Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W, Zr
Properties included
energy, atomic forces, cauchy stress
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