Dataset Viewer
Auto-converted to Parquet
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
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23 ]
[ "Ag", "V" ]
[ 0.5, 0.5 ]
2
48
[ [ 7.483020782470703, 0, 0 ], [ 0.007888787426054478, 7.729824066162109, 0 ], [ -0.8926793336868286, -0.2880913019180298, 21.774715423583984 ] ]
[ [ 1.28272998, 1.64065003, 3.84233999 ], [ 1.46042001, 1.59547997, 0.0415600017 ], [ -0.819779992, 7.27628994, 21.5674896 ], [ 7.3640399, 1.47202003, 1.61520004 ], [ 3.73769999, 1.59326994, 2.28476 ], [ 3.56775999, 4.00302982, 3.91661 ], [ 5.41880989, 3.58352995, 5.77802992 ], [ -0.0659999996, 3.5022099, 4.00165987 ], [ 1.57725, 4.16766024, 1.66858006 ], [ 1.83999002, 0.154290006, 1.66170001 ], [ 0.156369999, 7.59373999, 3.56023002 ], [ 3.02402997, 7.34049988, 3.72890997 ], [ 3.5029099, 3.35671997, 0.0086099999 ], [ 1.66573, 3.26097989, 9.09208012 ], [ 5.29966021, 1.70662999, 7.17750978 ], [ 5.08036995, 1.47776997, 10.3095503 ], [ 5.01229, 3.68808007, 9.31414032 ], [ 1.25733995, 5.2631402, 10.9337502 ], [ 6.49982023, 3.72469997, 7.35492992 ], [ 3.71765995, 7.4039402, 7.34935999 ], [ 4.94742012, 5.16391993, 10.6306295 ], [ 6.83269978, 5.71750021, 5.43220997 ], [ -0.408179998, 3.49582005, 10.3865299 ], [ 4.64575005, 5.36500978, 7.36149979 ], [ 5.48978996, 1.48057997, 3.39995003 ], [ 1.23381996, 5.47168016, 4.01154995 ], [ 5.70203018, 3.50658011, 1.95229995 ], [ 4.92659998, 7.40064001, 1.58738995 ], [ 7.28055, 5.48298979, 1.98695004 ], [ 4.99047995, 5.63640022, 3.75058007 ], [ 4.12525988, 5.58009005, 1.86360002 ], [ 3.57670999, 0.0687000006, 0.0197599996 ], [ 1.18004, 3.20711994, 5.93270016 ], [ 2.96516991, 1.45401001, 9.41102028 ], [ 6.86928988, 7.02127981, 7.26340008 ], [ 1.27020001, 7.11921978, 8.67630005 ], [ 7.08509016, 1.55195999, 8.41641998 ], [ 1.29509997, 1.35062003, 7.42488003 ], [ 2.75634003, 1.98951006, 5.78803015 ], [ -0.240349993, 1.86889005, 6.08952999 ], [ 3.25839996, 3.48288012, 6.92436981 ], [ 1.02635002, 7.48133993, 5.71330023 ], [ 5.19395018, 0.13888, 5.16505003 ], [ 5.38207006, 0.0464899987, 8.94655991 ], [ 2.92984009, 4.90461016, 5.25370979 ], [ 2.85663009, 5.81573009, 9.20032024 ], [ 6.85210991, 5.65278006, 8.91407967 ], [ 1.35943997, 5.71743011, 7.23823977 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9499232667137539470598871141479950042323886984433876161103159784135848432575352491726399627557700928272684804001455231348299860291554084733230340756839055
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
3065610627514806780012858846195444439301998039428927286523506731287335069561322629987148610226115951369636094471883091975884545399324242088020307966887952
PO_3065610627514806780012858
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_53541" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:11
10001657214689830420631824042914390937860802072952325467063693326304336039954826423145308958305947190834654018124457721386737852034435559598822400356640518
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 ] ]
[ 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
Mg102Pd26
Mg51Pd13
A51B13
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
[ "Mg", "Pd" ]
[ 0.796875, 0.203125 ]
2
128
[ [ 13.01700326, 0, 0 ], [ -6.2390301, 10.85838634, 0 ], [ 0, 0, 18.99465675 ] ]
[ [ 12.11463, 0.06669, 18.46411 ], [ 0.84319, 2.71612, 0.63971 ], [ 12.80382, 0.0787, 4.50625 ], [ 12.65559, 0.21801, 9.33864 ], [ 0.24441, 2.66947, 11.42383 ], [ 5.95697, 10.61166, 13.23842 ], [ -0.11494, 3.31448, 16.51426 ], [ 10.72565, 2.91079, 18.50922 ], [ -1.2685, 4.2592, 2.2209 ], [ 10.81695, 2.44619, 4.8657 ], [ -1.1945, 3.28936, 8.5077 ], [ -2.33254, 4.84183, 11.00212 ], [ 10.80381, 2.30398, 14.1152 ], [ -1.5396, 6.05463, 16.51338 ], [ -2.81814, 6.06435, 0.4925 ], [ -3.0806, 6.20455, 3.62647 ], [ 9.48001, 5.43255, 8.00135 ], [ -2.88335, 7.91165, 10.33939 ], [ 9.75412, 5.10629, 14.06927 ], [ -4.51262, 8.56633, 18.43843 ], [ -5.42895, 10.52049, 1.83881 ], [ -3.73063, 9.14295, 4.30557 ], [ -2.89673, 8.38398, 7.24896 ], [ -4.0803, 10.39425, 11.89384 ], [ 8.2933, 7.34911, 13.07727 ], [ -5.03651, 9.56174, 15.24866 ], [ 3.34231, 0.97942, 0.90436 ], [ 2.58492, 1.32561, 3.87916 ], [ -4.60769, 10.82936, 6.88002 ], [ -1.77428, 10.7624, 8.89855 ], [ 3.74745, 2.01808, 11.7225 ], [ 3.8492, 0.26121, 14.41896 ], [ 1.83391, 0.83357, 17.13478 ], [ 2.98508, 3.79338, 17.26157 ], [ 1.08012, 5.05825, 3.80583 ], [ 0.68766, 2.65695, 5.90233 ], [ 1.91525, 2.22867, 9.0433 ], [ 2.37548, 4.85784, 12.30379 ], [ 1.27349, 1.96743, 14.20226 ], [ -1.37106, 5.05433, 5.84583 ], [ 1.74716, 4.96184, 7.32413 ], [ -0.09664, 6.85502, 11.38165 ], [ 1.23347, 7.15819, 14.1707 ], [ -0.34068, 4.67558, 13.62612 ], [ 1.52128, 6.30843, 17.05919 ], [ -0.20269, 7.75256, 18.98072 ], [ -1.09695, 9.7035, 2.49309 ], [ -0.48538, 7.80527, 4.90507 ], [ 4.95591, 0.05138, 5.62351 ], [ -0.51959, 6.68921, 8.32369 ], [ -0.66741, 10.02791, 12.04658 ], [ -1.89434, 7.96363, 13.89619 ], [ -2.12762, 9.24994, 16.8322 ], [ 5.39846, 2.18883, 3.06998 ], [ 1.40609, 10.46484, 9.79388 ], [ 0.51562, 10.27522, 14.89183 ], [ 5.0718, 1.40854, 17.11845 ], [ 4.8882, 3.47494, 0.48751 ], [ 4.55294, 6.16418, 2.31556 ], [ 3.68298, 4.31826, 4.78307 ], [ 4.3054, 2.68034, 7.19119 ], [ 6.26397, 2.3783, 10.11344 ], [ 4.28458, 3.32389, 14.55422 ], [ 3.30273, 8.41538, 18.78283 ], [ 2.64522, 7.49512, 5.46277 ], [ 4.81801, 5.98795, 7.23471 ], [ 3.87784, 4.65573, 9.69771 ], [ 4.7525, 6.74518, 12.17184 ], [ 4.0259, 6.32665, 15.5017 ], [ 5.02659, 9.02169, 16.5302 ], [ 2.02179, 5.56096, 0.88396 ], [ 8.05314, 0.39824, 2.16902 ], [ 1.61497, 8.07758, 2.61666 ], [ 0.9955, 9.53567, 7.00204 ], [ 2.27838, 7.26569, 9.54935 ], [ 1.04473, 10.3063, 18.11716 ], [ 11.1176, 1.28023, 2.10954 ], [ 3.5688, 10.37031, 5.03814 ], [ 9.28937, 1.61641, 7.66552 ], [ 10.42903, 1.77607, 10.8758 ], [ 8.4151, 0.4841, 12.69451 ], [ 3.4991, 9.10312, 13.96097 ], [ 9.57501, 0.58063, 16.38678 ], [ 7.65675, 2.42558, 18.47433 ], [ 8.66849, 3.5108, 2.51357 ], [ 7.60319, 1.82824, 5.2342 ], [ 7.0581, 3.82234, 7.49881 ], [ 8.04371, 3.47257, 12.22189 ], [ 7.49498, 2.49506, 15.22123 ], [ 8.82067, 4.66336, 16.92126 ], [ 7.01082, 5.41474, 0.40192 ], [ 7.41905, 7.51731, 2.56946 ], [ 6.68361, 5.06642, 4.51305 ], [ 7.21805, 7.92589, 7.92673 ], [ 6.97853, 5.53637, 10.19101 ], [ 6.93858, 8.59076, 10.823 ], [ 6.63177, 5.26177, 14.26295 ], [ 6.76535, 6.82837, 16.83107 ], [ 4.65522, 9.28204, 2.29698 ], [ 5.70536, 7.98922, 5.12604 ], [ 4.25062, 9.36247, 7.88734 ], [ 4.13895, 9.53954, 10.9657 ], [ 11.80848, 0.84657, 6.85938 ], [ 0.93752, 4.82222, 9.88588 ], [ 8.9942, 4.19959, 5.54614 ], [ 8.29686, 6.96879, 5.64878 ], [ -3.76822, 7.21577, 15.77893 ], [ -4.24708, 9.89236, 9.26706 ], [ 2.91229, 3.43681, 2.36342 ], [ 0.27624, 2.38925, 3.24097 ], [ 1.85779, 4.59227, 14.9995 ], [ -0.34344, 4.98534, 18.67391 ], [ -0.799, 6.79071, 2.36928 ], [ 5.83653, 0.90715, 0.75736 ], [ 1.02299, 9.96436, 4.36777 ], [ 6.5324, 1.14771, 7.71291 ], [ 5.96807, 1.62912, 13.16941 ], [ 5.32729, 4.11114, 12.03722 ], [ 5.99228, 4.16259, 16.84906 ], [ 4.33237, 6.01436, 18.32508 ], [ 1.74059, 8.73069, 11.909 ], [ 2.27105, 8.73349, 16.25347 ], [ 9.60817, 0.42197, 0.06853 ], [ 8.79487, 3.41456, 9.60338 ], [ 6.0588, 8.18516, 0.26153 ], [ 4.98769, 7.33442, 9.52159 ], [ 5.94911, 7.9576, 14.25791 ], [ 12.30447, 0.71888, 15.80931 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12308720625819755796230496915143735411211495022446624083787029002330188852504008036064178548404480158864601527239974179303946538669487508635912203454727316
1
VASP
DFT-PBE
null
[[0.34183, -0.076129, -0.089233], [0.014851, -0.122947, -0.163466], [-0.272474, -0.251657, 0.062247], [-0.221791, 0.18493, 0.041797], [-0.015879, -0.111444, 0.034433], [0.151092, 0.079225, -0.211832], [0.147371, 0.012817, 0.016632], [-0.026792, -0.024248, 0.071499], [-0.01702, -0.255295, 0.022712], [0.028909, -0.106994, -0.116931], [0.174358, -0.07839, -0.100515], [-0.016791, 0.064023, -0.050778], [-0.06927, -0.025092, 0.011786], [0.252834, 0.072456, -0.012371], [-0.05956, 0.072307, -0.024199], [-0.168801, -0.062222, 0.29778], [-0.01795, 0.246112, -0.191354], [-0.038463, -0.132022, 0.159898], [0.181472, -0.04717, 0.192565], [0.061176, 0.125382, 0.081411], [0.100782, -0.163292, -0.175235], [0.004848, -0.00297, 0.129801], [0.170702, -0.17648, -0.24157], [0.042587, 0.147561, 0.156313], [0.029822, 0.22873, -0.102803], [-0.083232, -0.066741, -0.042672], [-0.498822, -0.168398, -0.212827], [0.283306, -0.304705, 0.369823], [-0.002093, 0.09748, -0.160562], [0.108431, 0.137803, 0.116786], [-0.329978, -0.035453, -0.078692], [0.111446, 0.018417, -0.042176], [0.083052, 0.137241, 0.085525], [0.182835, -0.092571, 0.194889], [-0.227666, 0.128363, -0.063343], [-0.012391, -0.035399, 0.093301], [0.073261, -0.065844, -0.060617], [0.107982, -0.102693, 0.060011], [0.042045, -0.091156, 0.04698], [-0.006207, 0.186156, 0.042585], [0.154056, 0.128895, -0.106277], [-0.047708, 0.108576, 0.080023], [-0.004023, 0.299072, 0.042189], [-0.376232, 0.075117, -0.082894], [-0.085423, -0.003336, 0.082546], [-0.161462, -0.004954, 0.058596], [-0.041129, -0.029313, -0.142662], [-0.261147, -0.062126, 0.069013], [-0.111974, 0.010602, -0.046909], [-0.119018, 0.023588, 0.109753], [-0.035635, 0.080784, -0.25754], [0.027901, -0.074182, 0.025777], [0.270001, 0.033097, -0.060855], [0.142972, 0.058726, 0.170984], [0.036674, 0.031375, -0.143009], [-0.149675, -0.125203, 0.206944], [-0.062655, 0.063477, -0.090343], [-0.141842, 0.275865, -0.198345], [-0.058573, -0.048906, -0.146829], [0.154181, 0.077519, 0.024582], [-0.083559, -0.175486, 0.006294], [-0.023491, -0.149996, 0.045894], [0.119106, 0.087426, -1.85E-4], [-0.211743, -0.019588, 0.237621], [-0.00359, -0.160968, -0.005629], [-8.14E-4, 0.07913, -0.237678], [0.055868, -0.065793, 0.291564], [0.005144, 0.121858, -0.004047], [-0.030355, -0.062243, 0.015973], [0.063722, 0.131094, -0.077454], [-0.056866, -0.116615, -0.018583], [0.058997, -0.066529, 0.248178], [0.136498, 0.03159, -0.144099], [0.075198, -0.095273, 0.218849], [0.108863, 0.207403, 0.026475], [-0.175513, -0.182301, -0.26205], [-0.078842, 0.280071, 0.012756], [0.15391, 0.189695, 0.011419], [0.242261, -0.096589, 0.0897], [-0.078223, -0.220745, -0.021054], [-0.13946, 0.266756, -0.10324], [0.078427, -0.238833, 0.068018], [0.053433, 0.028579, -0.086776], [0.144754, -0.020355, 0.115855], [-0.109147, 0.061218, 0.146937], [-0.141952, -0.087574, -0.3298], [0.072784, 0.112898, -0.189248], [0.003277, -0.095477, 0.102623], [-0.173444, 0.012547, -0.11509], [-0.196913, 0.153506, -0.193108], [0.114448, 0.313864, -0.007954], [-0.089587, 0.007742, -0.04751], [0.057272, -0.073643, -0.040176], [-0.020656, 0.071687, 0.050825], [0.06796, -0.109976, 0.064425], [-0.018414, -0.156966, 0.10958], [-0.091648, -0.106957, 0.101618], [-0.226685, -0.108764, -0.191897], [-0.034167, -0.094072, 0.115794], [0.229455, 0.084773, -0.09478], [-0.033071, -0.070169, -0.225065], [-0.282878, -0.143467, -0.061511], [-0.046969, -0.176588, 0.079051], [-0.106976, -0.113401, -0.019956], [0.080036, -0.100374, -0.093252], [-0.152133, 0.174417, -0.063223], [-0.091942, 0.067725, -0.029894], [0.13502, 0.063779, -0.006519], [0.280511, 0.312082, -0.038994], [-0.109955, -0.059511, 0.026193], [0.089551, -0.029532, -0.161329], [-0.302443, 0.022713, -0.013987], [0.27494, 0.18923, 0.141476], [0.277884, -0.033257, -0.141947], [-0.210226, 0.133266, 0.227929], [0.096432, 0.005289, 0.030736], [0.246623, -0.248292, 0.042716], [-0.221738, 0.338004, -0.026254], [-0.026611, -0.187176, 0.104904], [0.091095, -0.153944, 0.125814], [0.073606, 0.107967, 0.122944], [0.043268, 0.060507, 0.220496], [-0.018765, -0.065434, 0.124903], [-0.080489, 0.219551, -4.87E-4], [-0.111354, -0.170595, 0.078159], [0.159577, -0.10369, -0.056345], [0.203495, 0.071432, 0.001135], [0.148103, -0.105989, -0.040074]]
null
[[7.837184901342037E-4, -5.618847296315351E-4, 0.0011751959845054851], [-5.618847296315351E-4, -0.0015434128337396648, -5.213877791050697E-4], [0.0011751959845054851, -5.213877791050697E-4, -0.0029022884270121403]]
true
null
null
-324.448046
null
0.56787
0.221507
{"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
2025-04-16T19:46:01
12473756709152044939163898307947423463451821386748132429329749599594237996540100405543342975572829224179872794460870670152877296241566132959380229300458077
PO_1247375670915204493916389
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_96917" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:41
1000538503678433676378981253003555147272994522757837881667486953090918750630143652865761229853529203457316955966085301327421894116922966850593963601220867
CO_1000538503678433676378981
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
Mg22W86
Mg11W43
A43B11
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74 ]
[ "Mg", "W" ]
[ 0.2037037037037037, 0.7962962962962963 ]
2
108
[ [ 13.18080997467041, 0, 0 ], [ 0, 13.18080997467041, 0 ], [ 0, 0, 13.18080997467041 ] ]
[ [ 1.25351, 1.24794996, 3.39130998 ], [ 12.3107004, 3.6935401, 3.61907005 ], [ 3.78432989, 12.3265104, 3.67733002 ], [ 10.0507298, 3.75767994, 5.87442017 ], [ 7.98434019, 12.2974005, 3.55080009 ], [ 12.3856096, 12.0306797, 12.3191404 ], [ 12.3162403, 1.13278997, 10.1052599 ], [ 5.56310987, 1.29210997, 12.1299105 ], [ 12.3406496, 3.20777011, 7.81984997 ], [ 1.22872996, 5.61021996, 7.83449984 ], [ 1.31299996, 8.06818962, 1.23916996 ], [ 1.70307004, 10.42171, 3.61177993 ], [ 3.28971004, 9.92168045, 1.24769998 ], [ 5.50747013, 10.0087404, 3.43553996 ], [ 1.28959, 7.85633993, 5.83003998 ], [ 10.12041, 8.0901804, 0.9296 ], [ 1.41314995, 5.86907005, 3.58090997 ], [ 1.25036001, 12.32763, 1.13961995 ], [ 7.86939001, 5.67671013, 1.02306998 ], [ 0.985350013, 8.07573032, 9.93159962 ], [ 7.84720993, 7.72168016, 12.3241701 ], [ 10.0010204, 10.1185102, 7.91275978 ], [ 1.16527998, 3.49872994, 1.32255006 ], [ 3.71444011, 1.42256999, 1.27790999 ], [ 9.82339954, 5.78112984, 3.55423999 ], [ 10.1638699, 12.2147598, 1.48152006 ], [ 3.26188993, 3.47529006, 12.2874804 ], [ 3.39761996, 3.42225003, 3.41675997 ], [ 5.78312016, 1.59144998, 3.50672007 ], [ 5.37145996, 3.59313011, 1.37328005 ], [ 5.75251007, 12.3056898, 1.25067997 ], [ 7.62077999, 1.27276003, 1.17256999 ], [ 9.94915009, 1.18947995, 12.4753704 ], [ 12.1237202, 1.33156002, 1.11935997 ], [ 10.4321098, 1.29504001, 3.39562011 ], [ 8.01533985, 3.51064992, 3.35081005 ], [ 10.2698898, 3.46177006, 1.09796 ], [ 12.3178797, 1.02583003, 5.50935984 ], [ 5.65987015, 3.59741998, 5.5030899 ], [ 3.46989012, 1.25764, 5.48283005 ], [ 5.71249008, 5.59749985, 3.2996099 ], [ 7.90986013, 3.0546701, 12.2939596 ], [ 1.22296, 0.971069992, 7.85137987 ], [ 1.34254003, 3.33038998, 10.1272202 ], [ 12.2448902, 5.2342701, 9.93225002 ], [ 5.56488991, 5.46249008, 12.1659298 ], [ 10.2639904, 5.3987999, 12.0878096 ], [ 10.0262003, 5.61424017, 7.89778996 ], [ 7.79852009, 1.25648999, 9.95967007 ], [ 7.96911001, 12.3426704, 7.99664021 ], [ 3.27870011, 1.23626006, 10.1054201 ], [ 3.29226995, 3.58181, 7.59774017 ], [ 3.35772991, 5.60833979, 10.1804895 ], [ 9.99536037, 1.20975995, 7.84251022 ], [ 1.27663004, 3.64576006, 5.63819981 ], [ 5.48254013, 1.53549004, 7.82396984 ], [ 5.84358978, 3.50471997, 9.98873043 ], [ 9.93500996, 12.3920698, 5.68988991 ], [ 1.70288002, 1.14625001, 12.1467104 ], [ 7.73379993, 3.6407299, 7.73782015 ], [ 12.4954901, 3.27381992, 12.1772699 ], [ 9.95670033, 3.59460998, 9.88037968 ], [ 5.87658024, 12.4098301, 6.14131021 ], [ 7.80880022, 5.60872984, 10.3652697 ], [ 5.6998601, 12.3650904, 10.2179604 ], [ 10.02075, 12.4608803, 10.1971197 ], [ 3.50033998, 12.3951302, 7.70780993 ], [ 5.69869995, 5.50700998, 8.00804996 ], [ 7.88162994, 1.66248, 5.82507992 ], [ 11.99856, 12.1824198, 3.49101996 ], [ 11.9295702, 7.90488005, 3.52905989 ], [ 10.0164404, 9.8864603, 3.62298012 ], [ 12.2964001, 5.70866013, 1.15211999 ], [ 3.48123002, 7.89815998, 3.7557199 ], [ 5.6551199, 7.85903978, 1.14874995 ], [ 7.74865007, 7.94775009, 3.70887995 ], [ 7.95178986, 10.0673904, 1.16246998 ], [ 12.2722597, 10.0479603, 1.38306999 ], [ 3.48576999, 5.79676008, 1.15364003 ], [ 9.73482037, 8.0545702, 5.58541012 ], [ 7.95095015, 12.1930199, 12.34307 ], [ 1.14066005, 5.70186996, 12.3726597 ], [ 1.29132998, 9.97360992, 7.76542997 ], [ 12.1329603, 10.2340698, 10.1040001 ], [ 7.58183002, 5.9152298, 5.7200799 ], [ 7.70666981, 10.1823597, 5.78404999 ], [ 3.53830004, 11.8776999, 11.9949903 ], [ 3.65144992, 10.1428804, 6.15061998 ], [ 3.60342002, 9.97402954, 9.89955044 ], [ 3.76141, 5.68961, 5.65134001 ], [ 1.22616005, 12.2351303, 5.95720005 ], [ 1.40724003, 10.0207195, 12.0588303 ], [ 3.46696997, 7.63478994, 7.89195013 ], [ 5.7168498, 7.65367985, 9.89622021 ], [ 5.86034012, 10.2540703, 7.88450003 ], [ 8.07979965, 7.73135996, 8.26566982 ], [ 8.04261971, 10.1330605, 10.04634 ], [ 10.03757, 10.1677103, 12.2016296 ], [ 5.70355988, 10.0722904, 12.2304001 ], [ 12.0304804, 5.82472992, 5.65159988 ], [ 12.2655802, 7.99600983, 12.0411901 ], [ 10.22509, 7.57243013, 10.0445805 ], [ 12.1773796, 7.93935013, 7.80217981 ], [ 12.2037401, 12.1350603, 7.77569008 ], [ 12.2160101, 10.2286501, 5.75953007 ], [ 5.50271988, 8.07435989, 5.89093018 ], [ 1.57597995, 11.8446302, 9.94184017 ], [ 3.74124002, 7.94019985, 12.1644602 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1834142584270320141712633670705085808631675072135088412439736521940213768915374962735918944513722011275168373617193069134683678375971966795212585727694144
1
VASP
DFT-PBE
null
[[-0.109756999, 0.0550779998, 0.186588004], [-0.306924999, -0.186165005, -0.385459006], [0.464713007, 0.547170997, -0.227303997], [-0.451110989, -0.844910979, -1.07063603], [-0.586269021, 0.264171004, -0.172741994], [-0.429055005, 0.654223979, -0.107013002], [-0.0120059997, -0.0785859972, -0.010245], [-0.172233, 0.125388995, 0.308357], [0.104850002, 0.151768997, -0.322207004], [-0.248181999, 0.0562440008, 0.155255005], [-0.636873007, -0.928668976, -0.127299994], [-1.30126595, -0.884248018, 0.703181982], [1.346403, 0.377009004, -0.460406005], [0.704806983, -0.134605005, 0.078534998], [-0.229369, 0.156435996, -0.414216012], [0.380517006, -0.861136019, 1.04375803], [-0.288167, -0.440192014, -0.325195998], [0.217528999, -0.117177002, 0.077786997], [-1.18999997E-4, -0.865377009, 0.633647978], [0.953320026, -0.866932988, 0.064861998], [-0.231985003, 0.999763012, -0.995685995], [0.0786089972, -0.165858999, -0.168126002], [0.318100989, 0.64657402, -0.917222023], [0.129830003, 0.349848986, 0.683489025], [0.049155999, 0.45382899, 0.451270014], [0.408284992, -0.0920820013, -0.0732949972], [-0.499116987, -0.187916994, -0.190218002], [-0.637699008, 0.0452970006, 0.0451310016], [0.133175999, -0.295572013, 0.648328006], [-0.268489987, -0.0881460011, -0.174501002], [0.893197, 0.867716014, -0.922088981], [-0.344370991, 0.448083013, 0.287795007], [0.184328005, 0.242286995, -0.514608026], [-0.615197003, 1.23341405, -0.205423996], [-0.32605201, -1.02631295, 0.128733993], [-0.00721899979, -0.396048993, -0.0846310034], [0.30033201, 0.364342004, -0.276349008], [-0.678260028, -0.279870987, 0.324809998], [0.0952470005, 0.277312994, 0.124959998], [0.303326011, 1.65594399, 1.121333], [-0.102464996, -0.251756012, 0.177523002], [0.907159984, -0.00742499996, 0.315266013], [0.314974993, -0.563816011, -1.10201502], [0.386895001, 0.495339006, -0.644420981], [-0.768778026, 0.156847998, 1.63557303], [-0.148909003, -0.142986998, -0.606850028], [0.944198012, -0.716423988, -0.511927009], [0.116759002, 0.922523975, 0.531213999], [0.212409005, 0.160777003, 0.512233019], [-0.251388013, 0.914215982, 0.171599001], [-0.0992190018, 0.318883002, -0.327939004], [-0.028159, -0.363900989, -0.388327986], [0.0557839982, -0.40783, 0.478457004], [-0.987895012, -1.12723398, -0.258459002], [1.61129105, -0.898046017, 0.239234999], [0.253044009, -0.0847529992, -0.155704007], [-0.560823023, 0.0373609997, -0.289669991], [0.267257988, 0.212235004, 0.678322971], [1.17525101, 1.08214402, -0.285506994], [0.0322090015, -0.218052, 0.117422998], [0.453781992, 0.765191972, 0.610141993], [0.0170280002, 0.0510959998, -0.0895489976], [0.950411975, 0.685415983, 0.694599986], [-0.0326579995, -0.950702012, -0.761210978], [-0.150875002, -0.831672013, -1.25403297], [-1.165254, -0.251367986, -0.217134997], [0.591265976, -0.33939299, 0.548187017], [-0.204262003, 0.150916994, -0.145280004], [-0.498014987, -0.140516996, 0.0840379968], [-0.218951002, -0.524434984, -0.0370929986], [-0.303948998, 0.120116003, 0.0247450005], [0.0383090004, -0.106349997, 0.508204997], [0.0625860021, -0.49761799, -0.966764987], [2.7600441, -1.48651695, 0.760097027], [-0.653105974, -0.393200994, 0.140558004], [0.169576004, -0.429475993, -0.00653700018], [-0.621217012, 0.771907985, -0.268256992], [-0.995837986, 0.158923, 0.311141014], [0.314648002, -0.0823229998, -0.228369996], [-0.405586004, -0.0268430002, -0.213640004], [-0.375357002, 0.0113120005, -0.0624089986], [-0.354377002, 0.0256120004, -0.328134], [0.206336007, 0.482618988, 0.127143994], [-0.0871480033, -0.433730006, -0.428449005], [-0.0394629985, -0.175226003, -0.140359998], [0.594702005, -0.457744986, 0.587830007], [0.592341006, 0.343214005, 0.176969007], [-0.106149003, -0.181701005, 1.22071803], [0.0127219995, 0.0394910015, -0.740678012], [-0.165411994, -0.158463001, -0.0842669979], [-0.521591008, 1.11111796, 0.423628986], [0.156575993, 0.106393002, -0.212815002], [1.524037, 0.338115007, 0.445836008], [0.160401002, 0.359333992, -0.316199988], [-0.281957, -0.62728399, 0.556946993], [-0.524127007, -0.397516012, 0.828333974], [-0.784101009, -0.0607520007, 0.603058994], [-0.423693001, -0.0528870001, -1.08346796], [0.375687987, 0.130357996, -0.275967985], [-0.640643001, 1.547804, 0.646090984], [-0.424858004, 0.810256004, 0.456571996], [0.0904169977, 0.486157, 0.0289190002], [-0.808566988, 0.119156003, -0.747102022], [0.128206, 0.342620999, 0.175797999], [-0.0309319999, 0.540045977, 0.747244], [-0.0359200016, -0.71499002, -0.0834940001], [-0.413924009, -1.22326303, -0.544968009], [0.0532509983, 0.296606988, -0.67959702]]
null
[[-0.25413610753893734, 0.003060074611219792, -0.002595575260562434], [0.003060074611219792, -0.25807865040093836, 0.0035358398858493694], [-0.002595575260562434, 0.0035358398858493694, -0.2507686261202495]]
true
null
null
-1,025.9396
null
3.225728
0.847792
{"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
2025-04-16T19:45:03
167706141184686299963424810902015836504176628494512351899243793335978896738608565165637109913747742574984663161403460493004521136266041444517669755796170
PO_1677061411846862999634248
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_25863" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:07:47
10006998270936748008503997667579109151932542277622596614010663421658168230258195333993770535021949005966484375249509256944025281277533918952590612960941444
CO_1000699827093674800850399
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
Mo126
Mo
A
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
[ "Mo" ]
[ 1 ]
1
126
[ [ 12.628487028, 0, 0 ], [ 0, 12.628487028, 0 ], [ 0, 0, 12.628487028 ] ]
[ [ 1.57148, 1.56299, 1.56299 ], [ 0.00117, 0.00048, 3.14749 ], [ 1.58847, 1.57742, 4.72227 ], [ 0.0023, 0.00087, 6.31145 ], [ 1.57825, 1.5767, 7.89501 ], [ 0.00204, 0.00065, 9.4802 ], [ 1.57643, 1.56433, 11.07529 ], [ 0.00117, 3.14749, 0.00048 ], [ 1.58847, 4.72227, 1.57742 ], [ 0.00233, 3.14476, 3.14476 ], [ 1.58483, 4.72666, 4.72666 ], [ 0.0023, 3.15473, 6.31185 ], [ 1.57885, 4.73231, 7.89519 ], [ 0.00183, 3.14556, 9.48399 ], [ 1.58361, 4.72587, 11.05855 ], [ 0.0023, 6.31145, 0.00087 ], [ 1.57825, 7.89501, 1.5767 ], [ 0.0023, 6.31185, 3.15473 ], [ 1.57885, 7.89519, 4.73231 ], [ 0.0011, 6.31313, 6.31313 ], [ 1.57868, 7.89494, 7.89494 ], [ 0.00109, 6.313, 9.47403 ], [ 1.57778, 7.89446, 11.05269 ], [ 0.00204, 9.4802, 0.00065 ], [ 1.57643, 11.07529, 1.56433 ], [ 0.00183, 9.48399, 3.14556 ], [ 1.58361, 11.05855, 4.72587 ], [ 0.00109, 9.47403, 6.313 ], [ 1.57778, 11.05269, 7.89446 ], [ 0.00079, 9.48286, 9.48286 ], [ 1.57177, 11.07006, 11.07006 ], [ 3.1642, 0.01557, 0.01557 ], [ 3.15926, 0.01423, 3.13176 ], [ 4.73365, 1.57792, 4.72685 ], [ 3.15743, 0.00186, 6.31204 ], [ 4.73339, 1.57769, 7.8956 ], [ 3.14721, 0.00114, 9.48478 ], [ 4.73452, 1.57809, 11.05955 ], [ 3.15926, 3.13176, 0.01423 ], [ 4.73365, 4.72685, 1.57792 ], [ 3.16391, 3.13698, 3.13698 ], [ 4.7349, 4.72419, 4.72419 ], [ 3.1579, 3.15436, 6.31259 ], [ 4.73459, 4.73302, 7.89404 ], [ 3.15207, 3.1485, 9.48118 ], [ 4.73386, 4.72306, 11.06149 ], [ 3.15743, 6.31204, 0.00186 ], [ 4.73339, 7.8956, 1.57769 ], [ 3.1579, 6.31259, 3.15436 ], [ 4.73459, 7.89404, 4.73302 ], [ 3.157, 6.31211, 6.31211 ], [ 4.73458, 7.89392, 7.89392 ], [ 3.15683, 6.31186, 9.47474 ], [ 4.73339, 7.8952, 11.05232 ], [ 3.14721, 9.48478, 0.00114 ], [ 4.73452, 11.05955, 1.57809 ], [ 3.15207, 9.48118, 3.1485 ], [ 4.73386, 11.06149, 4.72306 ], [ 3.15683, 9.47474, 6.31186 ], [ 4.73339, 11.05232, 7.8952 ], [ 3.15085, 9.48039, 9.48039 ], [ 4.73336, 11.06229, 11.06229 ], [ 6.30004, 0.01319, 0.01319 ], [ 7.88961, 1.57687, 1.57687 ], [ 6.30235, 0.01267, 3.14365 ], [ 7.88469, 1.57772, 4.7229 ], [ 6.3126, 0.0017, 6.31233 ], [ 7.89341, 1.57768, 7.89509 ], [ 6.3124, 0.00174, 9.47529 ], [ 7.88392, 1.57682, 11.06234 ], [ 6.30235, 3.14365, 0.01267 ], [ 7.88469, 4.7229, 1.57772 ], [ 6.30221, 3.1438, 3.1438 ], [ 7.88713, 4.72757, 4.72757 ], [ 6.31266, 3.15448, 6.31229 ], [ 7.89284, 4.73346, 7.89391 ], [ 6.31271, 3.15445, 9.47467 ], [ 7.88815, 4.72657, 11.05775 ], [ 6.3126, 6.31233, 0.0017 ], [ 7.89341, 7.89509, 1.57768 ], [ 6.31266, 6.31229, 3.15448 ], [ 7.89284, 7.89391, 4.73346 ], [ 6.31345, 6.31209, 6.31209 ], [ 7.89297, 7.89394, 7.89394 ], [ 6.31344, 6.31215, 9.47448 ], [ 7.89384, 7.8951, 11.05191 ], [ 6.3124, 9.47529, 0.00174 ], [ 7.88392, 11.06234, 1.57682 ], [ 6.31271, 9.47467, 3.15445 ], [ 7.88815, 11.05775, 4.72657 ], [ 6.31344, 9.47448, 6.31215 ], [ 7.89384, 11.05191, 7.8951 ], [ 6.31339, 9.47471, 9.47471 ], [ 7.88743, 11.05875, 11.05875 ], [ 9.47456, 0.00169, 0.00169 ], [ 11.06413, 1.56537, 1.56537 ], [ 9.48025, 0.00175, 3.14471 ], [ 11.05177, 1.57682, 4.73176 ], [ 9.47076, 0.00088, 6.31196 ], [ 11.05157, 1.57686, 7.89472 ], [ 9.47948, 0.00084, 9.48415 ], [ 11.06182, 1.56589, 11.0634 ], [ 9.48025, 3.14471, 0.00175 ], [ 11.05177, 4.73176, 1.57682 ], [ 9.47674, 3.1483, 3.1483 ], [ 11.05078, 4.73233, 4.73233 ], [ 9.47033, 3.15514, 6.31194 ], [ 11.05073, 4.73257, 7.8949 ], [ 9.47602, 3.1493, 9.48048 ], [ 11.05146, 4.73238, 11.0526 ], [ 9.47076, 6.31196, 0.00088 ], [ 11.05157, 7.89472, 1.57686 ], [ 9.47033, 6.31194, 3.15514 ], [ 11.05073, 7.8949, 4.73257 ], [ 9.4712, 6.31311, 6.31311 ], [ 11.05072, 7.89496, 7.89496 ], [ 9.47133, 6.31314, 9.47359 ], [ 11.05151, 7.89476, 11.05257 ], [ 9.47948, 9.48415, 0.00084 ], [ 11.06182, 11.0634, 1.56589 ], [ 9.47602, 9.48048, 3.1493 ], [ 11.05146, 11.0526, 4.73238 ], [ 9.47133, 9.47359, 6.31314 ], [ 11.05151, 11.05257, 7.89476 ], [ 9.47704, 9.47948, 9.47948 ], [ 11.06196, 11.06325, 11.06325 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10523665427478419670120052852467589507275516494487569035124378492871160809013013121553387149562383566773726365386415275228371666173015845002556512096121766
1
VASP
DFT-PBE
null
[[0.299603, 0.03861, 0.03861], [-0.072134, -0.026421, -0.311303], [-0.03236, -0.012364, 0.089933], [0.017299, 0.03633, -0.020738], [-0.016757, -0.00464, -0.054627], [0.029382, 0.040613, 0.32912], [-0.019549, -0.014062, -0.071227], [-0.072134, -0.311303, -0.026421], [-0.03236, 0.089933, -0.012364], [-0.068157, 0.068172, 0.068172], [0.042479, -0.09302, -0.09302], [0.020755, -0.01846, -0.018568], [-0.060174, -0.001165, 0.011851], [0.020019, 0.008561, -0.036615], [0.082402, -0.007547, 0.066984], [0.017299, -0.020738, 0.03633], [-0.016757, -0.054627, -0.00464], [0.020755, -0.018568, -0.01846], [-0.060174, 0.011851, -0.001165], [-0.026832, 0.035844, 0.035844], [-0.115053, 0.009434, 0.009434], [-0.04263, 0.047894, -0.059559], [-0.006291, -0.063117, -0.019525], [0.029382, 0.32912, 0.040613], [-0.019549, -0.071227, -0.014062], [0.020019, -0.036615, 0.008561], [0.082402, 0.066984, -0.007547], [-0.04263, -0.059559, 0.047894], [-0.006291, -0.019525, -0.063117], [-0.032093, -0.054874, -0.054874], [0.047652, 0.001676, 0.001676], [-0.299603, -0.03861, -0.03861], [0.019549, 0.014062, 0.071227], [-0.029382, -0.040613, -0.32912], [0.016757, 0.00464, 0.054627], [-0.017299, -0.03633, 0.020738], [0.03236, 0.012364, -0.089933], [0.072134, 0.026421, 0.311303], [0.019549, 0.071227, 0.014062], [-0.029382, -0.32912, -0.040613], [-0.047652, -0.001676, -0.001676], [0.032093, 0.054874, 0.054874], [0.006291, 0.019525, 0.063117], [0.04263, 0.059559, -0.047894], [-0.082402, -0.066984, 0.007547], [-0.020019, 0.036615, -0.008561], [0.016757, 0.054627, 0.00464], [-0.017299, 0.020738, -0.03633], [0.006291, 0.063117, 0.019525], [0.04263, -0.047894, 0.059559], [0.115053, -0.009434, -0.009434], [0.026832, -0.035844, -0.035844], [0.060174, -0.011851, 0.001165], [-0.020755, 0.018568, 0.01846], [0.03236, -0.089933, 0.012364], [0.072134, 0.311303, 0.026421], [-0.082402, 0.007547, -0.066984], [-0.020019, -0.008561, 0.036615], [0.060174, 0.001165, -0.011851], [-0.020755, 0.01846, 0.018568], [-0.042479, 0.09302, 0.09302], [0.068157, -0.068172, -0.068172], [0.025097, 0.004417, 0.004417], [-0.353565, 0.005767, 0.005767], [-0.004152, -0.016541, 0.019931], [0.064416, -0.041527, 0.026827], [0.00691, -0.005572, 0.073491], [0.028555, -0.026266, 0.003878], [0.009226, -0.012639, -0.085227], [-0.014827, 0.012838, -0.05692], [-0.004152, 0.019931, -0.016541], [0.064416, 0.026827, -0.041527], [0.03447, 0.046064, 0.046064], [-0.126476, -0.042806, -0.042806], [0.010564, 0.08656, 0.067792], [-0.00522, 0.056973, -0.029584], [-0.00509, 0.019846, -0.07141], [-0.055967, -0.083509, 0.10788], [0.00691, 0.073491, -0.005572], [0.028555, 0.003878, -0.026266], [0.010564, 0.067792, 0.08656], [-0.00522, -0.029584, 0.056973], [-0.029567, -0.01248, -0.01248], [0.024158, -0.035033, -0.035033], [-0.035342, -0.020332, -0.053366], [0.041823, 0.016625, 0.018725], [0.009226, -0.085227, -0.012639], [-0.014827, -0.05692, 0.012838], [-0.00509, -0.07141, 0.019846], [-0.055967, 0.10788, -0.083509], [-0.035342, -0.053366, -0.020332], [0.041823, 0.018725, 0.016625], [-0.02252, 0.004193, 0.004193], [-0.146124, 0.045442, 0.045442], [0.353565, -0.005767, -0.005767], [-0.025097, -0.004417, -0.004417], [0.014827, -0.012838, 0.05692], [-0.009226, 0.012639, 0.085227], [-0.028555, 0.026266, -0.003878], [-0.00691, 0.005572, -0.073491], [-0.064416, 0.041527, -0.026827], [0.004152, 0.016541, -0.019931], [0.014827, 0.05692, -0.012838], [-0.009226, 0.085227, 0.012639], [0.146124, -0.045442, -0.045442], [0.02252, -0.004193, -0.004193], [-0.041823, -0.018725, -0.016625], [0.035342, 0.053366, 0.020332], [0.055967, -0.10788, 0.083509], [0.00509, 0.07141, -0.019846], [-0.028555, -0.003878, 0.026266], [-0.00691, -0.073491, 0.005572], [-0.041823, -0.016625, -0.018725], [0.035342, 0.020332, 0.053366], [-0.024158, 0.035033, 0.035033], [0.029567, 0.01248, 0.01248], [0.00522, 0.029584, -0.056973], [-0.010564, -0.067792, -0.08656], [-0.064416, -0.026827, 0.041527], [0.004152, -0.019931, 0.016541], [0.055967, 0.083509, -0.10788], [0.00509, -0.019846, 0.07141], [0.00522, -0.056973, 0.029584], [-0.010564, -0.08656, -0.067792], [0.126476, 0.042806, 0.042806], [-0.03447, -0.046064, -0.046064]]
null
[[-0.001373778935186333, 1.588524326279287E-4, 1.588524326279287E-4], [1.588524326279287E-4, -0.0015374329526795895, 2.2384643430174513E-4], [1.588524326279287E-4, 2.2384643430174513E-4, -0.0015374329526795895]]
true
null
null
-1,372.467133
null
0.353659
0.097493
{"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
2025-04-17T00:50:01
8661404471891705001407194438622014354546664384562595154862772440768199350481705451308171062360922557783768525831016459292887376758832836065200708434948145
PO_8661404471891705001407194
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_101730" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:15:03
10007038993048714963124037831002504551935503661007370725541050629710722124796196236963460724850137726151792954194978517226719679444958234069053065932985083
CO_1000703899304871496312403
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
Cr87Ti21
Cr29Ti7
A29B7
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]
[ "Cr", "Ti" ]
[ 0.8055555555555556, 0.19444444444444445 ]
2
108
[ [ 10.55495834350586, 0, 0 ], [ 0, 10.55495834350586, 0 ], [ 0, 0, 10.55495834350586 ] ]
[ [ 3.82262993, 1.91243994, 2.06022 ], [ 2.05492997, 5.57151985, 0.310160011 ], [ 2.1637001, 3.49612999, 2.33126998 ], [ 3.47254992, 3.61948991, 0.403010011 ], [ 3.67817998, 5.45075989, 2.09616995 ], [ 2.1198101, 1.76560998, 3.9586401 ], [ 0.284060001, 3.78445005, 3.83127999 ], [ 3.90263009, 3.67963004, 3.92396998 ], [ 0.489439994, 5.43803978, 2.27533007 ], [ 5.33323002, 3.78116012, 2.06443 ], [ 2.00901008, 0.430440009, 2.07326007 ], [ 0.343629986, 5.61436987, 5.4450202 ], [ 3.88007998, 1.90816998, 5.52857018 ], [ 1.99111998, 3.65577006, 5.38647985 ], [ 0.498950005, 3.70812011, 0.566670001 ], [ 0.348239988, 0.297659993, 0.433649987 ], [ 0.202140003, 2.05405998, 2.20753002 ], [ 10.5128002, 0.215969995, 3.67764997 ], [ 9.29139042, 2.19822001, 0.343499988 ], [ 9.06538963, 3.84451008, 2.24263 ], [ 8.80832958, 1.99166, 3.63172007 ], [ 7.12553978, 3.86075997, 3.68181992 ], [ 5.63960981, 3.77411008, 5.58591986 ], [ 7.35582018, 3.87073994, 0.471540004 ], [ 0.134880006, 9.10904026, 1.98399997 ], [ 3.81922007, 0.200240001, 3.82546997 ], [ 2.20308995, 5.52917004, 3.9588201 ], [ 5.43277979, 5.51306009, 3.63934994 ], [ 0.213589996, 7.24727011, 3.85981011 ], [ 5.47342014, 7.65082979, 1.90625 ], [ 3.72877002, 9.17967987, 2.04122996 ], [ 9.00631046, 0.170340002, 1.81944001 ], [ 7.46948004, 10.5296001, 3.72193003 ], [ 9.02097034, 5.87065983, 3.81237006 ], [ 5.43708992, 9.25588036, 3.87004995 ], [ 9.25979996, 7.41004992, 1.90815997 ], [ 7.5018301, 8.92529964, 1.95398998 ], [ 9.03098965, 8.8339901, 3.75016999 ], [ 7.08912992, 7.69689989, 3.77232003 ], [ 1.90357006, 0.345560014, 5.83265018 ], [ 1.87456, 2.24914002, 7.16075993 ], [ 1.81666005, 0.506910026, 8.82553959 ], [ 3.85412002, 2.37283993, 9.00897026 ], [ 0.169510007, 3.84705997, 7.16243982 ], [ 1.93413997, 3.58038998, 9.17720985 ], [ 3.77195001, 3.69885993, 7.1367898 ], [ 5.44718981, 5.32713985, 7.26699018 ], [ 5.59929991, 3.92870998, 9.0481596 ], [ 3.53432012, 5.38676977, 8.93064976 ], [ 1.89096999, 1.91956997, 0.371039987 ], [ 3.82075, 0.590409994, 7.49211979 ], [ 2.04643011, 5.2857399, 7.04792976 ], [ 0.47003001, 5.31306982, 9.05996037 ], [ 5.44496012, 2.25660992, 0.188840002 ], [ 5.62581015, 2.20089006, 7.44123983 ], [ 0.23364, 2.14845991, 8.99841976 ], [ 9.37685966, 0.247299999, 9.20458031 ], [ 9.16567993, 2.17845988, 7.41473007 ], [ 7.40534019, 3.96577001, 7.39094019 ], [ 9.15225983, 5.5011301, 7.23538017 ], [ 9.16289997, 3.90078998, 9.03654003 ], [ 7.31161022, 5.46857023, 9.08421993 ], [ 7.74505997, 0.270779997, 7.52308989 ], [ 0.0796400011, 0.359290004, 7.27411985 ], [ 5.69872999, 0.363869995, 8.95368958 ], [ 3.96093011, 5.54315996, 5.56276989 ], [ 5.55569983, 7.46952009, 5.87435007 ], [ 0.529699981, 7.20735979, 7.17479992 ], [ 1.70736003, 9.06338024, 7.24547005 ], [ 1.88125002, 7.16682005, 8.95685959 ], [ 3.51177001, 7.13170004, 7.18822002 ], [ 3.43792009, 9.1511097, 8.7628603 ], [ 0.394340008, 7.35126019, 0.239439994 ], [ 2.00136995, 9.21872997, 0.335940003 ], [ 1.99264002, 7.37038994, 5.43813992 ], [ 5.56145, 9.05484962, 10.3578997 ], [ 7.47705984, 0.0473399982, 0.0213399995 ], [ 7.36784983, 7.14864016, 7.45678997 ], [ 9.33557987, 8.96195984, 7.38467979 ], [ 8.94377041, 0.0630400032, 5.5419898 ], [ 0.435939997, 9.10925007, 9.18630028 ], [ 5.49928999, 9.02869987, 7.60899019 ], [ 7.38210011, 9.03291035, 8.84624004 ], [ 7.37860012, 8.93089008, 5.80260992 ], [ 9.13920975, 7.29744005, 5.78376007 ], [ 9.21840954, 9.02352047, 0.143940002 ], [ 0.14914, 9.21716976, 5.43003988 ], [ 5.33936024, 5.43359995, 0.371950001 ], [ 5.61855984, 1.83945, 3.76622009 ], [ 0.0657399967, 1.95448995, 5.3784399 ], [ 7.28725004, 1.98931003, 1.85146999 ], [ 8.96331978, 3.96838999, 5.34462023 ], [ 9.37446022, 5.49667978, 0.404350013 ], [ 3.96199989, 7.35783005, 3.87616992 ], [ 1.86135006, 7.37446022, 2.09581995 ], [ 1.87092996, 9.28672028, 3.84510994 ], [ 7.26601982, 5.8084898, 2.06759 ], [ 5.65340996, 0.0495399982, 1.72686005 ], [ 7.21296978, 5.7734499, 5.43684006 ], [ 7.41612005, 1.98609996, 5.81023979 ], [ 7.51231003, 2.10563993, 9.21665001 ], [ 3.69467998, 9.20654964, 5.86232996 ], [ 5.36178017, 7.06115007, 8.88621998 ], [ 3.74303007, 0.337940007, 10.5326996 ], [ 3.61831999, 7.37482977, 0.208340004 ], [ 5.68157005, 0.223340005, 5.82009983 ], [ 7.41195011, 7.31692982, 0.096040003 ], [ 9.43686008, 7.17954016, 8.92129993 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1925375455243237851565493651033952021174964754494602867423082399169036729173081200832460674053604979493700335583294218000644038835587564107091826652488310
1
VASP
DFT-PBE
null
[[0.599538982, -1.15748298, -0.185380995], [-0.613077998, -1.99867702, 0.967122018], [0.380618989, 0.742888987, 0.960485995], [0.0558249988, 0.230012, -0.561479986], [-1.20109499, 1.55158603, 0.39883101], [-0.960421026, -0.391624004, 0.0692809969], [-0.0721980035, -0.0578860007, -0.411336988], [-0.169578001, -0.648739994, 1.19907105], [0.286401987, 0.0567380004, 0.704986989], [0.430330992, -1.18132806, -0.340494007], [-0.115034997, -0.208237007, 0.245065004], [-0.136987999, -1.21594906, -1.26074195], [0.0199590009, -0.0234609991, 0.961575985], [0.68966502, 0.245228007, -1.23314595], [0.564885974, 0.444950014, -0.512108982], [0.151121005, 0.726759017, -1.068519], [-0.371086001, -0.897247016, 1.24874604], [-0.0178759992, 1.195871, -0.712292016], [-0.133755997, 0.403957993, 0.385372996], [0.0392890014, 0.58355999, 0.995651007], [-0.810265005, 0.323516011, 0.169719994], [-0.388608992, -0.462761015, -0.220743999], [0.937776983, -0.859790027, -0.876725972], [0.705524027, 0.826716006, -0.122344002], [0.382340014, 0.730717003, 0.769096017], [0.493229985, -0.116852999, 0.43838501], [0.567238986, -0.420019001, 0.0912190005], [0.663653016, 1.83160603, 0.268465996], [0.412853003, 0.428660989, 0.568702996], [-0.833281994, 0.242163002, -0.631407976], [-0.0465960018, 0.931837022, -0.593268991], [-0.545430005, 0.546245992, 0.265051007], [-0.306106001, 0.180420995, 0.704553008], [-0.0672030002, -0.0197989997, -1.08403695], [1.41572595, 0.174884006, 0.0881040022], [0.135821998, -0.988577008, 0.910145998], [-1.77771103, -0.228560999, -1.36824703], [0.787209988, -0.319202989, 1.23395205], [-0.402022004, -0.992053986, 0.729852974], [0.425476015, 0.678205013, -0.918893993], [0.459841996, 0.132508993, 0.166240007], [-0.169263005, 0.458112001, 0.330574989], [-0.76632297, -0.453756988, -0.226704001], [0.934837997, 0.43719399, -0.894895971], [-0.0878809988, 0.953755021, -2.17756605], [-0.98812902, -0.639927983, 0.0101079997], [0.091806002, 0.151890993, -0.298189014], [-1.20735598, 0.263678014, 1.09387004], [-0.812134981, -1.75228095, 0.768365979], [0.359804988, 0.108351, -0.635695994], [-0.956448019, -0.750509024, 1.00199294], [-0.65813601, -0.461567998, 0.614333987], [1.16940606, -0.579586029, -0.406260997], [1.08361804, -0.297475994, -0.357243001], [1.135095, 0.274823993, 0.511958003], [-1.02882695, 0.183322996, 1.77603304], [0.151373997, 0.423483014, 0.204945996], [0.662819028, 0.0282949992, -1.27730703], [0.226014003, 0.48695299, -0.671818972], [0.812107027, -0.25959301, 0.460231006], [0.726347029, 1.11328995, 2.28846192], [0.856359005, -1.000669, 1.20201695], [-1.38258195, -0.676958025, 1.16833496], [-0.725822985, -0.143163994, 0.413529992], [-1.42150605, 0.540284991, -0.178608], [-0.432732999, -0.424849004, -0.536557019], [0.157134995, 0.447124988, 0.214668006], [0.504598022, -0.533713996, 0.229680002], [0.0189340003, 1.07261002, 0.221334994], [0.00595400017, 0.728875995, 0.0789100006], [-0.0626749992, 1.04473805, 0.425143003], [0.211181, -0.474779993, -0.507623017], [1.81137097, -1.27707803, -0.0270399991], [-0.276735991, -0.170036003, -0.975238025], [0.151984006, -0.458550006, 0.0129310004], [-1.33065104, -0.281235993, 0.571053982], [-0.379245996, 0.552091002, -0.0952680036], [-0.105621003, 0.304511011, 0.575951993], [0.698211014, 0.0220330004, 0.564429998], [-0.475926995, 1.00017202, -0.109007999], [1.55180895, 0.318275005, -1.657323], [0.127553001, 1.08448303, -0.236719996], [1.54156697, -1.33138394, -0.647689998], [-0.204780996, -0.221744001, 0.212527007], [-0.424631, 0.485484987, -0.819280982], [0.156197995, -0.944477975, -0.951725006], [-0.327610999, -0.827435017, 1.143924], [-0.797877014, 0.119315997, -0.544897974], [1.47269404, -1.09680402, 0.207340002], [-1.48518395, -0.273326993, -0.978078008], [-0.263184011, -0.618326008, -0.790198028], [-0.869188011, -0.261103988, -1.06730402], [-0.249900997, -1.03025198, 0.0784559995], [-0.321612, 1.09018397, -0.131974995], [0.980791986, 0.265881002, 1.09627998], [0.834555984, 0.376368999, -0.231269002], [-0.140285999, 0.393177003, 0.477865994], [0.137621, -0.297250986, -0.354847997], [-1.61508203, 0.538533986, -0.506051004], [0.517349005, 0.575473011, -1.66544104], [-0.101631999, 0.93928802, 0.684587002], [0.322578013, 0.564485013, -0.140248999], [-0.265294999, 0.0687820017, -0.338591009], [-0.256779999, 0.113456003, -0.333065003], [-0.108723998, 0.877828002, -0.218698993], [1.31596696, -0.990593016, 0.924660981], [-0.982945979, 0.169836, -1.20911396], [-0.680920005, -1.06879604, 0.194533005]]
null
[[0.19881524662427533, 7.526386194537585E-4, -0.0019205996767469498], [7.526386194537585E-4, 0.20204323655550874, 8.851208921597566E-4], [-0.0019205996767469498, 8.851208921597566E-4, 0.20334293720833702]]
true
null
null
-934.60077
null
2.646517
1.192396
{"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
2025-04-16T20:07:30
4994041127451859837822383046221549990008882672209017918494656475950721060088626693291289753186683090002405678303676399092279285751550230669338057985921263
PO_4994041127451859837822383
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_23679" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:07:45
10010233769964890746225869449572136810303794828538489440961982653698514852644827667385830757922727081725441175199152337828022789628374721415871852582136679
CO_1001023376996489074622586
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
Ni2Ti6
NiTi3
A3B
[ 28, 28, 22, 22, 22, 22, 22, 22 ]
[ "Ni", "Ti" ]
[ 0.25, 0.75 ]
2
8
[ [ 5.446012020111084, 0, 0 ], [ -2.723006010055542, 4.7163848876953125, 0 ], [ 0, 0, 4.624934196472168 ] ]
[ [ 0, 3.14425993, 3.46869993 ], [ 2.72301006, 1.57212996, 1.15622997 ], [ 1.41355002, 0.816120028, 3.46869993 ], [ 0, 1.63223004, 1.15622997 ], [ -1.30945003, 3.90026999, 1.15622997 ], [ 1.30945003, 3.90026999, 1.15622997 ], [ 2.72301006, 3.08415008, 3.46869993 ], [ 4.03246021, 0.816120028, 3.46869993 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2411658228245639249829294264240528889842634827256826781171664120308713210874458034216584375295105547388755925837872652981221531326626371288793282681691712
1
VASP
DFT-PBE
null
[[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.00349300005, -0.00201699999, 0.0], [-0.0, -0.00403399998, 0.0], [-0.00349300005, 0.00201699999, -0.0], [0.00349300005, 0.00201699999, -0.0], [0.0, 0.00403399998, -0.0], [0.00349300005, -0.00201699999, 0.0]]
null
[[0.0017846097383272964, 0.0, 0.0], [0.0, 0.0017846097383272964, 0.0], [0.0, 0.0, 0.0015235773436646069]]
true
null
null
-58.561012
null
0.004034
0.003025
{"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
2025-04-16T20:04:50
11544795322269442275893166486381901919526585953074843337246816600344771309185631422722839821530856993728842631716420518968410394438095999796696207317744059
PO_1154479532226944227589316
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_27357" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:07:49
10015483252791461865972912214185074783430994430492273093439068103615092752401010860142752605000685975849270790857555043684443016406571466951824374513778123
CO_1001548325279146186597291
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
Ag3Mo2
Ag3Mo2
A3B2
[ 47, 47, 47, 42, 42 ]
[ "Ag", "Mo" ]
[ 0.6, 0.4 ]
2
5
[ [ 3.245873148, 0, 0 ], [ 0, 3.245873148, 0 ], [ -1.622936574, -1.622936574, 8.114682869 ] ]
[ [ 0, 0, 0 ], [ 1.62294, 1.62294, 1.62294 ], [ 0, 0, 3.24587 ], [ 1.62294, 1.62294, 4.86881 ], [ 0, 0, 6.49175 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13154043045983251100870245342551507500627940725109365136432636315224254047208869146821026698230699669408371633056692974463050463281161394542250721544260133
1
VASP
DFT-PBE
null
[[0.0, 0.0, 0.313988], [0.0, 0.0, 0.0], [0.0, 0.0, -0.313988], [0.0, 0.0, 3.343733], [0.0, 0.0, -3.343733]]
null
[[-1.2383191460464373E-4, 0.0, 0.0], [0.0, -1.2383191460464373E-4, 0.0], [0.0, 0.0, -0.0015599751154041657]]
true
null
null
-27.451126
null
3.343733
1.463088
{"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
2025-04-17T00:26:41
4322879027269830388006738632144709225654675387346930143358815204240481218177410283009850310557535142038483331602353723175759158978143205440420991444371703
PO_4322879027269830388006738
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_76478" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:26
10020986173887287000845072501825960053370827415005906226926448875464793876963826506146054226625664725968466807460045982179336783287507924695940766783465973
CO_1002098617388728700084507
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
Ta12V36
TaV3
A3B
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23 ]
[ "Ta", "V" ]
[ 0.25, 0.75 ]
2
48
[ [ 9.349818229675293, 0, 0 ], [ 0, 9.349818229675293, 0 ], [ 0, 0, 9.349818229675293 ] ]
[ [ 9.29236031, 2.89113998, 3.22738004 ], [ 1.39766002, 4.41747999, 1.28021002 ], [ 7.67374992, 1.36286998, 7.53612995 ], [ 1.38717997, 4.4823699, 7.60146999 ], [ 5.91802979, 2.94185996, 9.1322403 ], [ 7.53740978, 7.68879986, 1.39768004 ], [ 2.95761991, 6.19274998, 2.8828299 ], [ 4.7034502, 7.64327002, 1.36248004 ], [ 2.83663988, 9.07783031, 9.20394039 ], [ 2.83295989, 6.21465015, 9.20073032 ], [ 9.1526804, 6.06414986, 6.06355 ], [ 9.23898029, 9.12362003, 9.05031013 ], [ 5.94130993, 2.85117006, 2.84921002 ], [ 1.48614001, 1.39592004, 1.54208004 ], [ 2.85913992, 9.18653965, 2.9442699 ], [ 9.04143047, 2.90651011, 9.2341404 ], [ 4.44942999, 1.49469995, 1.43365002 ], [ 2.9302001, 2.94432998, 9.26972961 ], [ 4.51766014, 1.37093997, 4.44364977 ], [ 4.43495989, 4.49020004, 7.60918999 ], [ 7.48037004, 4.49174023, 7.51804018 ], [ 5.87900019, 9.2592802, 9.12452984 ], [ 6.26610994, 2.88239002, 5.99337006 ], [ 9.2743597, 3.08211994, 6.04533005 ], [ 3.00744009, 2.97519994, 6.03406 ], [ 1.50099003, 1.36167002, 4.6072402 ], [ 4.5309701, 1.54152, 7.51805019 ], [ 9.21755981, 9.20683002, 6.01403999 ], [ 3.07951999, 9.20870018, 6.10239983 ], [ 4.64541006, 4.37918997, 4.57531023 ], [ 7.67784023, 1.28323996, 4.5752902 ], [ 5.99888992, 6.02456999, 2.97595 ], [ 4.50753021, 4.53176022, 1.47669005 ], [ 1.20945001, 7.53528976, 1.21818995 ], [ 9.14235973, 5.97615004, 2.96291995 ], [ 9.15322018, 8.99530029, 3.01529002 ], [ 5.87370014, 9.1707201, 3.00275993 ], [ 7.47334003, 7.60968018, 4.44176006 ], [ 1.54124999, 4.5605402, 4.45373011 ], [ 8.97704029, 6.00303984, 9.04881001 ], [ 4.63906002, 7.60980988, 7.55303001 ], [ 7.54311991, 7.58348989, 7.51504993 ], [ 1.45166004, 7.69057989, 7.39285994 ], [ 2.90681005, 6.07332993, 6.08615017 ], [ 4.35055017, 7.67896986, 4.56001997 ], [ 6.14036989, 6.04036999, 6.06588984 ], [ 6.12633991, 5.89301014, 9.03398991 ], [ 7.71463013, 4.53946018, 4.54405022 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1468580737059396386036066377272155553449793065997987754291971841840817134267782750753760703738951797996762159798000238922325584324604597050311558115638587
1
VASP
DFT-PBE
null
[[-0.980387986, -0.291763008, -0.86925], [-0.46102801, -0.437934011, 1.22247899], [-0.790075004, 0.0164480004, -0.608700991], [-0.119599998, -0.331034988, 0.619099021], [0.608883977, 0.256386995, 0.856918991], [0.542854011, -0.747753024, 0.0542620011], [-0.488671005, 0.0433130004, 1.20378006], [-1.28333199, -0.231905997, 0.0864219964], [0.568282008, 2.08550096, -1.03855395], [1.37260997, -1.32059705, -1.44323897], [0.325235009, 1.184093, -1.4016], [0.277516991, 0.660263002, -0.0620669983], [1.09196198, 0.184331998, 0.565316021], [0.103005998, -0.0485420004, 0.524855971], [0.0316729993, -0.342204988, 0.430045009], [0.127462, 0.148315996, 0.112012997], [-1.02821004, -0.478985995, 0.414900988], [0.497408986, -0.46468401, -0.853281975], [-0.132845998, 0.174683005, 0.0335430019], [0.128713995, 0.294943005, -0.615141988], [1.05395198, -0.167343006, 0.180149004], [0.527391016, 0.289669991, -0.222613007], [-1.158445, 0.815367997, -0.121044002], [-0.40426901, -0.915229976, -0.393079013], [0.771053016, -0.0941679999, 0.0639910027], [-0.109157003, -0.151058003, -0.40149501], [0.109174997, -0.833908021, 0.189597994], [0.571393013, -0.446864009, -0.341208011], [-0.302890986, 0.552936971, -0.142500997], [-0.284148991, 0.500963986, -0.490799993], [0.128653005, -0.402774006, 0.138729006], [0.262908995, -0.369854003, 0.605304003], [-0.489562005, -0.532041013, -0.0589529984], [-0.848482013, 0.368927002, 1.15352201], [0.0349370018, 0.439435989, -0.222397], [0.474954993, 0.408748001, 0.625227988], [0.417093009, 0.841705978, 0.317351013], [-0.21503, 0.198137999, 0.114422999], [-0.339561999, -0.791769028, 0.630580008], [0.154364005, 0.143237993, 0.176438004], [-0.307110995, 0.154392004, -0.334605992], [-0.345972002, 0.248724997, 0.126652002], [-0.572946012, -0.396364003, 0.372615993], [0.870679021, 0.0644709989, -0.643468022], [1.03837097, 0.0302399993, -0.20792], [-0.602770984, -0.426550001, -0.267643988], [-0.216657996, 0.484369993, 0.208901003], [-0.60937798, -0.366279006, -0.287553012]]
null
[[-0.02174493719837458, 6.490607755097259E-4, -3.76550245564537E-5], [6.490607755097259E-4, -0.02317487318062356, 6.223595994691973E-4], [-3.76550245564537E-5, 6.223595994691973E-4, -0.022340414618038595]]
true
null
null
-442.0196
null
2.398094
0.918945
{"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
2025-04-16T20:06:08
10394257840643033515282967184495965127308668920206050543706473081227428863990020954120071101060264960740399735906144179213807810320041849928066695989808008
PO_1039425784064303351528296
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_63623" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:19
10022467654758937107173899087944801035930728672557735803234231336499841996574273804881375432280540102105832664693211993108625909042416588613472166771961378
CO_1002246765475893710717389
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
CuW3
CuW3
A3B
[ 29, 74, 74, 74 ]
[ "Cu", "W" ]
[ 0.25, 0.75 ]
2
4
[ [ 3.9194629192352295, 0, 0 ], [ 0, 3.9194629192352295, 0 ], [ 0, 0, 3.9194629192352295 ] ]
[ [ 0, 0, 0 ], [ 0, 1.95973003, 1.95973003 ], [ 1.95973003, 0, 1.95973003 ], [ 1.95973003, 1.95973003, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10026969985757960948018999613963155552294350559604620267659692288254926246452449865302437317545001842812760710386906743008440307103995244512221216164107141
1
VASP
DFT-PBE
null
[[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]
null
[[3.7628810218124986E-4, 0.0, 0.0], [0.0, 3.7628810218124986E-4, 0.0], [0.0, 0.0, 3.7628810218124986E-4]]
true
null
null
-41.375374
null
0
0
{"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
2025-04-16T20:04:40
3543404433713658224418926546447292036654272862340981941624077176366081160333055793093914068882756655685356451397258438757718604904792218197062082892752871
PO_3543404433713658224418926
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_70148" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:23
10026969985757960948018999613963155552294350559604620267659692288254926246452449865302437317545001842812760710386906743008440307103995244512221216164107141
CO_1002696998575796094801899
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
Cr54
Cr
A
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 ]
[ "Cr" ]
[ 1 ]
1
54
[ [ 9.3865327835083, 0, 0 ], [ -0.38996508717536926, 8.700837135314941, 0 ], [ -0.17490558326244354, 0.3609159588813782, 8.611778259277344 ] ]
[ [ 6.87974977, 6.3924799, 1.63688004 ], [ 1.36974001, 8.47861004, 5.55046988 ], [ 4.10372019, 6.09355021, 2.0880599 ], [ 3.53021002, 0.921299994, 0.944739997 ], [ 3.67738008, 8.87080002, 4.86309004 ], [ 3.60874009, 6.59727001, 4.3976202 ], [ 1.13712001, 6.13361979, 5.09088993 ], [ 5.12171984, 7.74608994, 0.0364699997 ], [ 5.66859007, 4.81146002, 3.6493001 ], [ 5.71724987, 7.64404011, 6.26559019 ], [ 1.79913998, 7.7947998, 3.11573005 ], [ 7.10599995, 3.95739007, 7.31427002 ], [ 8.09996986, 2.21161008, 2.52522993 ], [ 7.08152008, 6.19215012, 8.07227039 ], [ 2.38011003, 2.03683996, 6.13787985 ], [ 1.13716996, 0.985800028, 7.46571016 ], [ 0.627759993, 6.68832016, 7.25833988 ], [ 0.235019997, 0.972769976, 3.74773002 ], [ 6.29159021, 7.11358023, 4.0576601 ], [ 3.77542996, 0.594439983, 7.15288019 ], [ 7.34333992, 8.19563007, 8.13973999 ], [ 8.97033024, 1.84870994, 6.28212023 ], [ 4.80428982, 2.61354995, 5.09835005 ], [ 8.64266968, 7.15150023, 3.85622001 ], [ 3.16446996, 7.03287983, 6.68434 ], [ 4.36568022, 6.07424021, 8.23731041 ], [ 6.1559, 3.71087003, 0.875419974 ], [ 8.18288994, 7.81455994, 6.01110983 ], [ 7.35458994, 3.20358992, 4.98892021 ], [ 7.85507011, 8.69694042, 1.71973002 ], [ 5.27490997, 4.85610008, 6.24120998 ], [ 4.27566004, 2.68079996, 7.7945199 ], [ 3.0318799, 4.41302013, 6.49116993 ], [ 8.58178997, 1.82527006, 0.381980002 ], [ 2.12453008, 2.75115991, 0.0740600005 ], [ 0.766579986, 3.27163005, 4.76302004 ], [ 3.0237, 3.88584995, 3.86922002 ], [ 5.99249983, 1.09351003, 0.740670025 ], [ 7.01120996, 0.470670015, 4.53872013 ], [ 4.92026997, 2.24170995, 3.01427007 ], [ 2.81444001, 7.27450991, 0.174270004 ], [ 1.18516004, 5.49609995, 2.27910995 ], [ 3.79169989, 3.74111009, 1.41744995 ], [ 0.460350007, 7.17192984, 1.25726998 ], [ 1.82365, 5.37266016, 8.55803013 ], [ 0.13888, 4.22480011, 7.09223986 ], [ 2.70950007, 1.59660006, 3.73549008 ], [ 7.91734982, 5.6237402, 5.56266022 ], [ 1.26375997, 0.672249973, 1.4296 ], [ 8.28921986, 4.66455984, 3.39855003 ], [ 4.7031002, 8.53351974, 2.45409012 ], [ 6.60432005, 1.19793999, 6.77787018 ], [ 1.28579998, 2.85138988, 2.20997 ], [ 8.59321022, 4.34705019, 0.692569971 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5511432582775895585605780961515840078076299493019092358074152049606928124242941154692265950198594569310424089377861844190062255976467838259883031206118278
1
VASP
DFT-PBE
null
[[-0.327392995, -0.459416986, 0.679416001], [-0.555664003, -0.793532014, -1.88676596], [0.124388002, -0.589567006, 0.474355996], [-0.609540999, 0.578073978, 1.27516997], [2.15539408, 0.559812009, -0.315643013], [-0.247103006, -0.91802597, -0.314359009], [-0.205753997, -1.38166499, -0.104598001], [0.839847028, -0.350757003, 0.355417997], [-0.0152080003, -0.769152999, -0.573953986], [-1.24414694, -1.28817999, 0.248758003], [1.12734401, 0.365209997, -0.131678], [-0.462819993, -2.40353489, -0.398322999], [-0.525259972, 0.862017989, 0.492377996], [-0.207699999, -1.36771798, -1.375018], [-0.47962901, 2.23710895, -1.69673002], [-0.558036983, -2.11195397, 3.0355289], [-1.64789498, -0.495537996, 0.275236011], [-0.571417987, -0.424739003, 1.24123895], [-1.23040605, -1.64328694, -0.683000982], [1.99635005, 0.905550003, 0.035689], [1.83803701, 3.27726102, 0.607710004], [-1.06175494, -0.102041997, -1.00878203], [0.395006001, -0.0193629991, 1.87591398], [1.26644194, 0.69026798, -1.75543499], [-0.391869992, -1.03698397, -0.500895023], [1.62402201, -3.03641891, 0.55430299], [0.355996996, 0.417308003, 0.885237992], [0.823122978, 1.84911799, -0.392581999], [-0.264223009, -0.525442004, -0.407858014], [-0.579926014, -0.713954985, 1.39661896], [-0.228060007, 1.26335502, -1.29919505], [1.43884897, 1.92186105, 0.117407002], [-0.957049012, 0.343436986, -0.284527004], [0.266770989, 0.560338974, -1.227368], [-0.715094984, -0.167092994, -1.20223796], [-0.242690995, 1.43641305, -0.508266985], [0.25544399, 1.36354697, 0.727129996], [1.09293997, 1.57969201, -0.635896027], [0.209333003, 2.08882809, -0.729192019], [1.35192704, 0.0909459963, -0.614044011], [-1.73103094, 1.05438101, 2.43945503], [1.00018799, -0.499547005, 1.14421105], [0.0510820001, -0.209619001, 0.954065025], [-1.66529202, -1.07073104, -1.037853], [0.815891027, 0.169217005, 1.69514799], [-0.468326002, -0.673842013, -0.66790098], [0.0553580001, -0.71232897, -2.52632594], [-0.651697993, -0.793497026, 0.777586997], [-1.10801196, 0.411072999, 0.945330977], [0.114312001, 0.263747007, -1.19640601], [-0.299861997, -0.771991014, 0.535477996], [-0.969057024, 0.267928004, 0.0194349997], [-0.73130703, 0.795102, -0.568605006], [1.75518703, -0.0216729995, 1.25522304]]
null
[[-0.04229417601048545, 0.006773678918483442, 0.002227432140545188], [0.006773678918483442, -0.014741160676909061, -0.004861892190207148], [0.002227432140545188, -0.004861892190207148, -0.02037090017185701]]
true
null
null
-484.3268
null
3.806328
1.742391
{"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
2025-04-16T22:29:47
2060795329528440794206431050514975021951092007530254174651638890694316989370239596298753590119630011766529586142467132817597166709538504177643675992399041
PO_2060795329528440794206431
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_3071" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:07:29
1002954153445665866108188286683330190680345652794607597094205379185979499566341371556898019896108143079812830844704059614159394192997586863773337516182023
CO_1002954153445665866108188
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
Au16Pb16
AuPb
AB
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
[ "Au", "Pb" ]
[ 0.5, 0.5 ]
2
32
[ [ 6.212765693664551, 0, 0 ], [ -0.49119389057159424, 10.804434776306152, 0 ], [ 0.34279316663742065, 0.25914838910102844, 9.888883590698242 ] ]
[ [ 4.78317022, 1.60342002, 9.34181023 ], [ 0.640160024, 4.04469013, 1.08956003 ], [ 5.72278976, 0.713020027, 1.16761994 ], [ 2.62538004, 1.62373996, 0.760049999 ], [ 5.62856007, 0.715240002, 7.48873997 ], [ 0.461389989, 2.43028998, 9.3015604 ], [ 1.72586, 4.6549201, 3.15126991 ], [ 0.512650013, 9.55659962, 2.06399989 ], [ 1.07816005, 7.54800987, 3.91728997 ], [ 5.77133989, 10.0886097, 9.86468983 ], [ 2.19478011, 4.91987991, 9.61828995 ], [ 0.0948799998, 9.09523964, 7.30710983 ], [ 4.43043995, 9.17665005, 6.94638014 ], [ 6.08400011, 4.94516993, 8.59945965 ], [ 5.12340021, 7.64522982, 9.12312031 ], [ 1.24957001, 7.61752987, 8.67348957 ], [ 3.98060012, 1.78260005, 3.21138 ], [ 1.21372998, 1.52751005, 3.4635601 ], [ 3.81443, 3.62982988, 1.47904003 ], [ 5.36315012, 3.91044998, 3.81015992 ], [ 2.25445008, 1.11040998, 7.19428015 ], [ 4.35264015, 3.22747993, 6.94679022 ], [ 2.00556993, 4.07782984, 6.09186983 ], [ 3.96468997, 9.52140045, 1.96616995 ], [ 5.82129002, 6.15600014, 1.44520998 ], [ 2.38822007, 6.55829, 1.38150001 ], [ 3.38764, 6.78457022, 3.75016999 ], [ 2.73887992, 10.0127602, 9.40402031 ], [ 5.92327023, 9.64939976, 4.57939005 ], [ 2.42719007, 10.0602198, 4.94240999 ], [ 5.62852001, 6.83282995, 6.4018898 ], [ 2.99224997, 6.73542976, 7.00731993 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5446803947380894822314341917326054644822526099874771605432822828164213516332614890910708426290707440538674090844311662498863623894584400436677016349013169
1
VASP
DFT-PBE
null
[[-19.4237137, -0.841776013, -3.93134093], [-18.1204185, -15.271596, 18.7958965], [3.87732697, 12.0305147, 19.1755409], [-9.45895386, -2.18091798, 2.85740805], [3.4370451, -1.23990595, -8.60362911], [18.4504776, 9.41559219, -4.68730211], [1.54868495, -0.561855018, 5.08224583], [4.08299398, -1.57254696, 1.10089505], [-3.11617398, -0.575511992, 0.335092008], [3.38226509, -13.6319733, -14.2003231], [20.7146282, 8.05034924, -23.2861023], [30.4739609, 5.18442488, 2.70341396], [-32.9487152, 1.71375406, -6.51977015], [-2.6229341, 0.487428993, -2.4314549], [-5.90373182, -1.94505203, 2.7708559], [6.63760281, -3.25711298, 3.9492929], [0.34305799, -6.33576822, 3.94618106], [-1.49277306, 0.661611021, 0.446897], [1.31054497, 6.37891102, -3.79635906], [1.92272305, 3.27540588, 3.73354506], [-0.520887971, -0.140685007, 0.193707004], [3.42422104, 0.353356004, 0.344686002], [-3.48121595, 0.749719024, -1.29080999], [-4.68519211, -3.56374192, 5.05405712], [-4.54933882, 5.71667004, 1.84445], [1.619385, 3.76784897, -4.07216311], [6.23854589, -0.429717004, 3.99813604], [-1.35320604, -1.17028105, -0.723488986], [-3.46651793, 1.57874501, 0.623996019], [2.67699099, -0.462754011, 0.36769399], [2.50930691, -5.40353107, -3.63827705], [-1.505988, -0.779604971, -0.142967999]]
null
[[0.17852559841821905, 0.010044129836300255, -0.005937123208832184], [0.010044129836300255, 0.12225067290159275, 0.0011609519049599155], [-0.005937123208832184, 0.0011609519049599155, 0.13482396834135604]]
true
null
null
-54.145878
null
33.631268
10.561653
{"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
2025-04-16T20:07:25
12867570847647823706418115440041281500136531119492715515656084192611906449719079821304672499579413278532616310881339872487208487328621311618935794147928114
PO_1286757084764782370641811
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_11243" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:07:35
10030106387269045461907438726864555303310504795071137757925400781804220283915857902998573978568135988461482689231941729991495155107819274075193159609939350
CO_1003010638726904546190743
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
PtW
PtW
AB
[ 78, 74 ]
[ "Pt", "W" ]
[ 0.5, 0.5 ]
2
2
[ [ 3.4751811027526855, -0.7115030884742737, -0.21493828296661377 ], [ -0.20199745893478394, 3.167872190475464, 0.29513445496559143 ], [ -0.15882614254951477, 0.21349352598190308, 3.204298496246338 ] ]
[ [ 0, 0, 0 ], [ 1.55718005, 1.33492994, 1.64224994 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10032067131102187577411272154750130070025870263350900936593636204182883670799091493070742262875612179190662795362425635640157317914479341368097457236035696
1
VASP
DFT-PBE
null
[[0.0, -0.0, -0.0], [-0.0, 0.0, 0.0]]
null
[[7.130549685774069E-4, 0.002271597246365212, 4.2814880150821385E-4], [0.002271597246365212, -0.001659860695428268, -2.1271063101010144E-4], [4.2814880150821385E-4, -2.1271063101010144E-4, 4.7368061058153225E-4]]
true
null
null
-17.623108
null
0
0
{"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
2025-04-16T20:07:46
7312793723675592037154407466311501918793336756773688122260326368289203747502316461099942178709646358487268768071124869870456313254979861466523751460604362
PO_7312793723675592037154407
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_29097" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:07:50
10032067131102187577411272154750130070025870263350900936593636204182883670799091493070742262875612179190662795362425635640157317914479341368097457236035696
CO_1003206713110218757741127
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
Cr87Pt21
Cr29Pt7
A29B7
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Cr", "Pt" ]
[ 0.8055555555555556, 0.19444444444444445 ]
2
108
[ [ 10.377459526062012, 0, 0 ], [ 0, 10.377459526062012, 0 ], [ 0, 0, 10.377459526062012 ] ]
[ [ 1.53138995, 3.24865007, 1.46493006 ], [ 1.69640005, 1.87380004, 3.40695 ], [ 10.3768797, 1.56552005, 1.73914003 ], [ 10.0390301, 3.57280993, 3.57526994 ], [ 6.96360016, 3.31722999, 0.0953800008 ], [ 1.47820997, 3.4431901, 5.09469986 ], [ 3.52921009, 3.36127996, 3.43489003 ], [ 3.33644009, 1.77835, 1.77874005 ], [ 5.03450012, 3.34919, 1.62908006 ], [ 5.26655006, 1.73845994, 3.2309401 ], [ 7.00270987, 4.99761009, 1.82023001 ], [ 3.45379996, 0.246429995, 3.58975005 ], [ 5.14243984, 10.3567305, 1.73212004 ], [ 1.49721003, 0.0314199999, 4.91344976 ], [ 1.54356003, 5.02595997, 3.25956011 ], [ 8.55811024, 5.09667015, 3.51536989 ], [ 5.19169998, 5.06148005, 0.169279993 ], [ 1.66259003, 3.53795004, 8.65386963 ], [ 8.75197029, 4.99271011, 10.3319101 ], [ 0.168479994, 3.39951992, 10.1801004 ], [ 3.28210998, 3.40486002, 10.23036 ], [ 0.105850004, 1.52664006, 8.6052599 ], [ 8.59095001, 1.66498995, 10.1532202 ], [ 6.74267006, 1.59747005, 8.39719009 ], [ 6.64457989, 3.64562988, 6.74921989 ], [ 0.146119997, 3.50829005, 6.90459013 ], [ 3.27419996, 1.69788003, 8.58450985 ], [ 3.30451989, 3.27901006, 6.95657015 ], [ 5.03539991, 1.69567001, 6.75540018 ], [ 5.14925003, 3.43044996, 8.49236012 ], [ 8.54271984, 3.53480005, 5.2974 ], [ 4.95059013, 3.3736701, 5.20324993 ], [ 8.66345024, 1.78471005, 6.80152988 ], [ 3.14141989, 1.80357003, 5.10334015 ], [ 6.90545988, 10.3639603, 6.77882004 ], [ 3.38228011, 0.19506, 6.70887995 ], [ 1.68373001, 1.53259003, 10.2299805 ], [ 0.0240899995, 10.31106, 10.1892204 ], [ 4.92173004, 1.78707004, 10.2771997 ], [ 1.83844995, 6.77636003, 1.80716002 ], [ 1.95331001, 8.53804016, 3.33593011 ], [ 3.38318992, 6.76834011, 3.39180994 ], [ 3.53030992, 8.60111046, 4.93061018 ], [ 10.1898899, 8.54259968, 1.66636002 ], [ 3.48609996, 8.65705967, 1.77533996 ], [ 10.1661396, 7.13441992, 3.49353004 ], [ 8.45028973, 10.1607199, 1.60169005 ], [ 5.06554985, 8.48515987, 3.26152992 ], [ 5.11152983, 8.62217045, 10.3355598 ], [ 6.86897993, 10.3038902, 3.40647006 ], [ 10.1836205, 5.21472979, 1.74784005 ], [ 1.71243, 5.39894009, 0.00168999995 ], [ 10.2977104, 10.0177498, 3.30879998 ], [ 3.10228992, 5.16908979, 4.98508978 ], [ 8.4759798, 8.68581009, 3.48725009 ], [ 6.81364012, 6.72516012, 3.50756001 ], [ 5.0252099, 7.14202976, 5.13121986 ], [ 1.70985997, 10.2381496, 1.86208999 ], [ 3.35577989, 7.04772997, 0.170340002 ], [ 1.79446995, 8.58230019, 6.69434977 ], [ 1.85248995, 7.19988012, 8.4483099 ], [ 3.32385993, 5.23528004, 8.8032999 ], [ 10.36623, 10.2420502, 6.95382977 ], [ 6.84636021, 8.64173985, 5.11737013 ], [ 3.53769994, 7.10383987, 6.78639984 ], [ 4.77605009, 5.21279001, 6.66439009 ], [ 8.55768967, 5.33063984, 7.04306984 ], [ 6.78098011, 6.75279999, 10.2030001 ], [ 1.61098003, 5.26142979, 6.78082991 ], [ 3.49601007, 8.76261044, 8.38700962 ], [ 5.21362019, 8.7593298, 6.85379982 ], [ 4.92392015, 6.97659016, 8.69592953 ], [ 6.77122021, 8.48637962, 8.63735962 ], [ 6.63990021, 6.68224001, 6.94762993 ], [ 0.0784600005, 5.26479006, 8.73248005 ], [ 10.2719698, 6.96279001, 6.7983799 ], [ 8.66598988, 7.05873013, 8.65439034 ], [ 8.59494019, 8.53122044, 10.3145304 ], [ 8.52877045, 8.53211975, 6.98397017 ], [ 10.3717098, 8.63918018, 8.59243965 ], [ 6.83754015, 5.13691998, 8.51473045 ], [ 8.41958046, 6.85676003, 5.12649012 ], [ 6.65044022, 5.40854979, 5.10688019 ], [ 6.79919004, 10.2719698, 10.2201004 ], [ 1.46825004, 6.80418015, 5.14404011 ], [ 10.3023901, 8.65246964, 5.26476002 ], [ 10.1374502, 5.22856998, 5.20066977 ], [ 5.04211998, 0.0617699996, 4.97221994 ], [ 10.3451595, 1.68181002, 4.9949398 ], [ 3.41417003, 5.03372002, 1.87672997 ], [ 6.95943022, 1.45037997, 1.35624003 ], [ 5.12003994, 4.9423399, 3.63841009 ], [ 8.84033966, 3.32485008, 1.72241998 ], [ 7.08297014, 3.58080006, 3.4997201 ], [ 8.57339954, 1.54631996, 3.42549992 ], [ 1.57701004, 1.47651005, 6.79748011 ], [ 5.15191984, 0.123549998, 8.71179008 ], [ 6.74717999, 1.79217994, 5.25409985 ], [ 8.73595047, 3.4312799, 8.47381973 ], [ 10.3275604, 6.92173004, 10.3313999 ], [ 5.37139988, 6.59404993, 1.60737002 ], [ 8.54376984, 6.86818981, 1.70149004 ], [ 6.90366983, 8.50082016, 1.53909004 ], [ 1.67881, 8.52330017, 10.36374 ], [ 3.46415997, 10.2748203, 10.37257 ], [ 8.64171982, 10.3027496, 5.17631006 ], [ 8.45003033, 10.2469797, 8.59226036 ], [ 1.65337002, 10.2202902, 8.53678989 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10826085608731923018189766710250368706896135640323201649300942007479323914584338645656748664389365632121325061906363426402334282103619192579792075554656403
1
VASP
DFT-PBE
null
[[0.183155, 1.18712199, 1.76247001], [-1.15627503, 0.248297006, -2.17270303], [1.28993499, -1.60974705, -1.04870701], [4.06045198, -0.0586359985, 1.52721906], [-1.16138995, 3.08155298, -3.63786888], [1.96738398, 1.85498798, 0.186143994], [-3.77163005, -3.30020905, 1.10807395], [-0.848451018, -1.539891, -1.92840505], [2.80919003, -1.43377304, -0.0801810026], [0.458393991, 0.724115014, 0.362302005], [-0.0160620008, 0.0953769982, -4.06269407], [-3.89342189, -1.85834396, -5.29504824], [-0.934400976, -0.0630400032, 0.195755005], [3.15062189, -3.85982299, -0.896664023], [-2.28594589, -0.174888, 1.4641], [4.06481791, 5.92030287, -0.462915003], [-0.605894029, -4.537076, -6.79769182], [0.658168972, -0.863048017, -1.79011202], [-1.56935096, 1.73812604, -0.856739998], [-1.53606999, -0.255566001, 0.817358017], [0.625433028, 0.583361983, 0.648799002], [-4.02264881, 3.17692709, 1.42779696], [2.5266571, 0.21187, -0.463963985], [3.19162011, 5.42895079, 0.614161015], [1.13619399, 0.731827974, 1.50057602], [-0.183034003, 0.219563007, -0.0333850011], [1.07880199, 0.870167017, -0.0134150004], [-0.356229991, 2.53959703, -0.413093001], [-1.25929296, 0.00737300003, 2.45065308], [-0.43661201, 1.02698505, 1.24021995], [0.671257973, 0.495148003, 3.32534003], [-0.231344, -1.26406395, 1.81557596], [-0.0291930009, -0.728375018, 1.36515296], [3.12721801, 0.585738003, -0.200391993], [-1.37836802, -1.18775702, 1.54647398], [1.75911403, -3.62163591, 0.374776989], [-0.0254250001, 1.22451401, 2.55383611], [-3.09261107, 0.907913029, 4.14227819], [1.46604896, 2.59171605, 1.54730201], [-3.62547207, 2.17239594, 1.04604304], [-2.93007708, 0.134045005, 1.33572996], [0.868368983, 0.391303003, 1.52969897], [-2.51872802, 1.00014699, 1.72960699], [3.09335899, 2.62755299, 0.907696009], [0.312029988, 0.100740001, 0.823743999], [2.02328491, -0.637108028, 0.522683978], [5.03891802, 0.866455972, -0.0287829991], [1.22835696, 1.89104402, 0.392767012], [0.675067008, -1.55656004, 0.395227998], [-1.19381797, -0.897478998, -0.940958977], [3.46506691, -0.371962011, 0.163053006], [1.27202904, -2.04209304, 0.339224011], [0.267127991, 0.733600974, -0.429511994], [-0.091031, -0.0276289992, 0.95759201], [-0.948535979, -2.48752904, -1.20534599], [1.72330701, 2.62427497, -0.853220999], [-0.250892013, -2.44300699, -0.716687024], [0.0490799993, 1.55524004, -0.165855005], [3.29818511, -3.18612409, -1.55063701], [0.459775001, 0.847441971, -1.63535702], [-0.31171599, -3.3205111, -0.888637006], [0.560048997, 0.183881, -2.07297301], [-3.22740889, -2.21434808, -1.93909705], [-0.702315986, -1.44287097, 1.42409003], [-0.779941976, -2.94596291, -0.0298110005], [-1.08015501, -0.252231985, 2.17650604], [0.725633025, 0.309749991, -0.843397975], [1.95290506, -1.05360901, -2.59393501], [1.59870303, 0.211164996, 1.82350194], [1.21551001, -1.266523, 0.495438993], [0.160282999, 0.324555993, -0.239869997], [-0.692438006, -2.4965589, -0.189374998], [-0.646916986, -0.213467002, -1.06395698], [-0.0225269999, 1.82848406, 0.77531898], [0.189834997, -0.158289999, -3.17701101], [0.164088994, -0.281109989, 1.30275404], [-1.154809, -2.5048871, -0.916966975], [-0.870571017, 2.07055306, -1.76935899], [-1.52477801, -1.85590506, -2.19630408], [-1.73606706, -1.96240795, -1.38542199], [-0.883024991, -0.118166998, 1.80712903], [0.935060978, 1.06136298, 1.18637705], [3.62084198, -1.07903302, 4.35676289], [0.740683973, -1.71719205, 0.464453995], [1.82050598, 0.257277995, -1.41926205], [0.682294011, -1.27559102, -0.901197016], [1.11988103, 0.334874988, -0.29123199], [3.33950305, -2.00133705, 3.00472212], [-1.49517, 1.96089804, 2.00159001], [-1.99321699, -0.879688025, -5.78851509], [-3.72028804, 3.90782189, 5.6407361], [-1.59143806, 4.79505205, -3.21458197], [-1.03805697, -0.0244890004, -5.77715397], [-6.22895384, -7.21627808, 0.780335009], [0.0368530005, 0.218531996, -3.74736094], [0.141227007, 6.06917, 0.119156003], [-1.25723505, -3.4698, -5.90276909], [2.51893592, -0.0394000001, -0.951084018], [-2.29890108, -0.544762015, 1.02546096], [-0.286666989, -2.69593596, 0.018414], [-4.66623497, 6.15239191, 3.95886111], [0.572225988, -3.4475441, 0.985117972], [-4.32869577, 3.89779902, 1.98537695], [0.257362008, 2.80716896, 2.77778101], [-2.06669092, 1.890872, 3.097579], [-1.27827299, -2.04969096, 2.70758796], [2.58710003, 1.32732499, -0.728574991], [3.29679608, -1.47175598, -0.326299012]]
null
[[0.37742386959688684, 0.0037467592037403424, 0.0028171550760404157], [0.0037467592037403424, 0.3766651704720719, -0.00148685230396791], [0.0028171550760404157, -0.00148685230396791, 0.36324584471180427]]
true
null
null
-863.1676
null
9.564699
3.268792
{"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
2025-04-16T20:07:30
720738120249832671807711309062750560955380282412313605800499689514617137800264124636218988476203243101030759555744815177653082824860771115973111660863478
PO_7207381202498326718077113
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_57421" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:14
10035245119674248939380789559076306210694417839623312969037840940569960649442655376567637155174517638270314956201681899234051717976295486501983118815049971
CO_1003524511967424893938078
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
Ni4Ti4
NiTi
AB
[ 28, 28, 28, 28, 22, 22, 22, 22 ]
[ "Ni", "Ti" ]
[ 0.5, 0.5 ]
2
8
[ [ 4.554905891418457, -2.6297929286956787, 0 ], [ -0.00016500000492669642, 5.259302139282227, 0 ], [ 0, 0, 4.445644855499268 ] ]
[ [ 0, 0, 0 ], [ 1.45299006, 0.00258000009, 2.22282004 ], [ 3.8260901, -1.36754, 2.22282004 ], [ 3.82600999, 1.37256002, 2.22282004 ], [ 2.29112005, -1.29233003, 0 ], [ 4.52749014, -0.000140000004, 0 ], [ 2.29103994, 1.29109001, 0 ], [ 1.51666999, 2.63223004, 2.22282004 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5631141715642419191846849069363915883833611194267770409729171699434710503477975082591061245060696052893583854097727873782943670031073885861094285521541991
1
VASP
DFT-PBE
null
[[8.18E-4, 7.68999977E-4, 0.0], [0.00324400002, -0.00206799991, 0.0], [0.00186299998, -0.0035649999, 0.0], [-6.15000026E-4, -0.00281400001, 0.0], [3.03999986E-4, 0.00373, 0.0], [7.91000028E-4, -4.09999993E-5, 0.0], [-0.00362300011, 9.51000024E-4, 0.0], [-0.002783, 0.00303800008, 0.0]]
null
[[0.0012714453410154268, 1.5753569033729343E-5, 0.0], [1.5753569033729343E-5, 0.0012516223080316217, 0.0], [0.0, 0.0, 0.0014201555374487214]]
true
null
null
-53.72957
null
0.00412
0.003034
{"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
2025-04-17T00:49:43
4565504333083977017565344140458832714944602747426734992383868379080655454250986779161427071768125705947411498080213076340310095207988760065814609724975896
PO_4565504333083977017565344
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_72920" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:24
10045000781051888095660900012599861314319896505372289027963958606648662597073260138684869613768192965179133269495510783260890607698386285575549611021621096
CO_1004500078105188809566090
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
Ti44W64
Ti11W16
A16B11
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74 ]
[ "Ti", "W" ]
[ 0.4074074074074074, 0.5925925925925926 ]
2
108
[ [ 11.803597450256348, 0, 0 ], [ 0, 11.803597450256348, 0 ], [ 0, 0, 11.803597450256348 ] ]
[ [ 1.07292998, 1.31791997, 3.12723994 ], [ 11.14046, 3.20529008, 3.22201991 ], [ 8.86600971, 11.00278, 5.09695005 ], [ 1.19195998, 1.19816995, 10.9331703 ], [ 10.8238201, 1.28007996, 1.17375004 ], [ 3.3023901, 1.27671003, 1.20228004 ], [ 8.89665031, 11.0000896, 1.32055998 ], [ 7.03669977, 11.0381203, 3.40221 ], [ 1.01828003, 11.2051201, 1.28978002 ], [ 7.1895299, 3.00927997, 10.9397202 ], [ 11.0152798, 3.15939999, 7.10337019 ], [ 9.05733967, 3.20350003, 5.16883993 ], [ 5.13888979, 1.23531997, 10.9360199 ], [ 7.07739019, 10.8984003, 7.11106014 ], [ 5.14435005, 3.01001, 9.09165955 ], [ 5.16486979, 1.28676999, 6.89599991 ], [ 7.01588011, 11.1165705, 11.0771904 ], [ 9.10037994, 1.15934002, 7.00663996 ], [ 5.00415993, 5.04646015, 11.0360603 ], [ 1.10107994, 5.13143015, 6.94422007 ], [ 1.32588995, 7.0924902, 1.15681005 ], [ 1.22938001, 9.07382011, 3.26565003 ], [ 3.33979988, 9.04545975, 1.25996006 ], [ 6.9979701, 7.02047014, 11.1639996 ], [ 3.10718012, 11.0795603, 3.14816999 ], [ 7.01837015, 6.98308992, 2.86304998 ], [ 1.14905, 5.27473021, 3.18924999 ], [ 5.18135977, 9.10130978, 3.27793002 ], [ 10.7819204, 9.06268024, 4.96388006 ], [ 8.97066975, 7.25791979, 5.25590992 ], [ 7.04334021, 4.84680986, 0.865660012 ], [ 5.0266099, 4.90277004, 3.24784994 ], [ 7.21620989, 5.19086981, 5.09852982 ], [ 1.22660995, 7.4306798, 9.07608986 ], [ 5.07809019, 9.09101009, 7.05338001 ], [ 3.16002011, 8.92070007, 5.09527016 ], [ 3.26152992, 5.03979015, 8.95720005 ], [ 9.17395973, 7.18637991, 9.19744968 ], [ 9.01039982, 9.20246029, 7.09997988 ], [ 5.00180006, 10.9506502, 9.22624016 ], [ 11.0457697, 10.8629599, 7.12271976 ], [ 3.04059005, 10.8665705, 7.03410006 ], [ 10.9015503, 10.9371595, 10.8908005 ], [ 3.27140999, 7.01976013, 10.7931404 ], [ 1.19712996, 3.16960001, 1.10398996 ], [ 9.19073963, 5.01134014, 3.06160998 ], [ 3.15446997, 1.347, 5.09976006 ], [ 10.9545498, 11.1430998, 3.10343003 ], [ 6.9605999, 1.20262003, 1.12593997 ], [ 11.0704498, 5.08022022, 1.26942003 ], [ 3.16213012, 3.32487011, 3.18506002 ], [ 6.93872023, 3.26018, 3.17087007 ], [ 10.9670897, 3.12726998, 10.9665699 ], [ 5.01290989, 3.21950006, 1.30469 ], [ 5.23576021, 1.18874002, 3.26660991 ], [ 9.10546017, 3.08105993, 1.09446001 ], [ 8.9732399, 1.35707998, 3.08509994 ], [ 3.02233005, 3.10826993, 10.9957399 ], [ 9.28194046, 4.90957022, 11.1998501 ], [ 3.26434994, 5.04043007, 1.15175998 ], [ 1.13463998, 3.02254009, 5.06135988 ], [ 5.19501019, 3.19000006, 5.13462019 ], [ 1.17951, 1.22644997, 6.95149994 ], [ 1.22746003, 3.16925001, 9.04706001 ], [ 9.10762024, 1.14447999, 10.98666 ], [ 11.1935701, 0.945599973, 8.98532963 ], [ 3.16304994, 3.01195002, 7.10095978 ], [ 3.08379006, 1.09254003, 9.0909996 ], [ 5.0205102, 11.1168499, 5.16618013 ], [ 7.23210001, 1.23078001, 5.19997978 ], [ 3.01526999, 11.1258602, 11.0190496 ], [ 9.3027401, 3.02273011, 9.15614986 ], [ 7.2550602, 3.34195995, 7.26301003 ], [ 7.2332201, 1.25811994, 8.93540001 ], [ 1.09185004, 5.12007999, 10.8285799 ], [ 11.0603104, 1.15314996, 5.07560015 ], [ 3.21306992, 7.04046011, 3.14762998 ], [ 1.23029006, 7.15648985, 5.05564022 ], [ 6.98882008, 9.00191975, 1.16945004 ], [ 5.03429985, 7.02962017, 1.29232001 ], [ 8.99308014, 9.05776978, 3.0578301 ], [ 11.1950302, 7.07067013, 11.0614796 ], [ 9.28962994, 6.96677017, 1.18072999 ], [ 10.9759197, 9.12308025, 1.23844004 ], [ 10.9720201, 7.18147993, 3.22469997 ], [ 5.04764986, 11.1180401, 1.16802001 ], [ 5.05623007, 9.13753986, 11.1005602 ], [ 7.21014977, 8.87117004, 4.95536995 ], [ 1.39401996, 10.9762096, 5.08963013 ], [ 10.8402596, 5.20972013, 4.9843502 ], [ 1.27561998, 9.09916973, 11.1979504 ], [ 1.18979001, 9.06964016, 6.98773003 ], [ 3.20923996, 9.08555984, 9.11765957 ], [ 3.17826009, 5.23149014, 5.17945004 ], [ 5.20960999, 7.04501009, 5.38840008 ], [ 9.04409981, 8.98818016, 11.1833096 ], [ 1.18504, 10.9137897, 9.09764957 ], [ 5.48532009, 5.11394978, 7.1613698 ], [ 3.14396, 7.08734989, 7.07917023 ], [ 7.15505981, 7.19746017, 7.12445021 ], [ 5.25861979, 7.12689018, 8.86756992 ], [ 7.00375986, 9.10459042, 9.08172035 ], [ 11.0151501, 7.17499018, 7.09183979 ], [ 10.9511299, 8.99016953, 9.16308975 ], [ 8.9510498, 10.9371595, 8.92654037 ], [ 7.13576984, 5.23554993, 9.26290035 ], [ 9.03174019, 5.15909004, 7.2332902 ], [ 10.9320297, 5.13830996, 8.93655968 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7275664529522563788903773846713941850697749767173740204911427282018632133608667189334352860929681429389972454672605270567913171352572641899830328351107767
1
VASP
DFT-PBE
null
[[1.37941003, -0.404697001, -1.02839994], [-0.518974006, -0.676106989, -0.413724005], [1.73699903, 0.40181601, -0.050694], [-1.88630605, -0.00388600002, 1.87885296], [1.81264198, -0.876209021, -0.363938987], [-1.16971302, -0.131456003, 0.987787008], [-0.188641995, 1.214674, -0.951192021], [-0.222589001, 0.380520999, -1.71535897], [1.15445805, -0.307190001, -0.670638025], [-1.18021595, 0.187714994, -0.755918026], [0.0722530037, -0.0691580027, -0.723306], [0.210127994, -0.167202994, -0.332648993], [-0.144641995, 0.497096002, 0.104992002], [-1.47866499, 0.835529983, -0.990821004], [-0.286421001, 0.361815989, -0.493221998], [0.71371299, -1.22713804, 1.55839896], [1.19962204, -0.316134006, -0.769824982], [0.719413996, -0.267246991, 0.481462985], [0.901054978, -0.122478999, -1.51382303], [0.217292994, -0.0450159982, 0.191093996], [0.161314994, -0.145877004, 0.384992987], [-0.0991709977, 0.226357996, -1.796628], [-1.21006596, 0.500367999, 0.403519988], [0.295047998, 0.263217986, 0.0154649997], [0.591583014, 0.374888986, -0.492244005], [0.888691008, -1.62351298, 0.813239992], [0.107610002, -0.802483976, -0.0976200029], [-0.488590986, -0.230000004, 0.193988994], [0.950361013, 1.26434398, 0.549956977], [0.618900001, -1.88374102, -0.739519], [-0.128333002, 0.626496017, 1.48123705], [1.78796804, 3.16252899, 0.717444003], [0.867950022, 0.521560013, -0.884434998], [0.107818998, -1.79553103, -0.761201978], [0.49386999, 1.23281205, -0.899285972], [1.46947396, 0.396108001, -0.609995008], [-0.284689993, 0.478861004, -1.22217095], [-1.47749197, -0.313513011, 0.620323002], [0.353262007, -1.29350102, -0.0871340036], [0.791320026, 1.45095503, -2.16064405], [0.156966999, 0.263781995, -1.43625903], [1.23956203, 1.51259995, 0.60402298], [-0.0665350035, 0.228184998, 1.62737203], [-0.155325994, -0.126626, 0.843667984], [-0.689601004, -0.0547889993, 0.747018993], [-2.90028596, -0.0115639996, 0.307002991], [0.234302998, -1.09052098, -1.14356303], [0.0241279993, -0.347777992, 1.40015697], [0.252514988, 0.643060029, 0.846162021], [2.76204705, -0.253048986, -0.436006993], [-2.34555197, -1.52304304, 0.717315018], [2.81066608, 0.0292249992, -0.520313978], [3.84889698, -1.54557204, -0.104025997], [1.51571405, -1.66853297, -2.86522388], [-0.968675971, -0.193719, 0.238765001], [-1.71926904, -0.421202004, 2.21463299], [-0.85433799, -0.0984800011, 1.51043606], [1.35208297, 0.369091988, -0.935976028], [-1.16735101, 3.09615207, -1.99484897], [-2.90196204, 1.53853595, -0.814436018], [-0.155882999, 3.53197289, 0.522780001], [0.584964991, 0.684314013, 2.01643205], [-0.587458014, -2.04632092, 1.29333198], [-0.984495997, 0.0879670009, -1.34881103], [-0.475418001, -2.12461209, 0.215087995], [-0.31616801, 0.937663972, -0.483280987], [0.441677004, 2.44911408, -0.0291169994], [0.722047985, 0.137904003, -1.66068101], [-0.145711005, -1.367998, 0.742420018], [-0.401167989, 0.687031984, 0.267466992], [0.400727004, -0.230121002, 2.16396189], [-0.899734974, 0.134854004, -2.03888702], [0.210648, -2.40441108, -0.0470860004], [-1.36482596, -1.45382297, -0.373733997], [0.606782973, 0.692414999, 0.45234701], [-2.10525703, -1.32373095, 0.812466979], [0.682545006, 0.28273499, 0.274185002], [-1.33419704, -0.496526986, 0.570631027], [-0.309605002, 0.816470027, 0.393664986], [-0.005932, -0.84868598, -1.43070495], [-0.942770004, -0.331128001, -1.00724804], [-0.124914996, 0.445986003, 0.203030005], [-2.28868389, 0.347216994, -0.443803996], [1.56469297, 0.314817995, 0.350443989], [0.768535018, -0.0121729998, -0.549367011], [0.726221979, 0.0365270004, 0.849372029], [0.55419302, -1.28206694, -0.0519459993], [-1.32706106, 0.950954974, 0.137851], [-2.26760292, 0.151776999, -0.565331995], [0.282220006, 0.173051998, 2.05011296], [-0.161568001, 0.331703991, 0.96164602], [-0.885641992, -0.511222005, -0.269890994], [0.115993001, -0.111253999, -0.406854004], [-0.0661540031, -1.34785604, 1.74891305], [0.310124993, -0.0581180006, -2.43671393], [-1.37087202, 1.01592302, 0.295430988], [-0.0817420036, -1.51957703, -1.07408798], [-3.31612897, -2.09704089, -0.594897985], [-0.37806499, -0.337498009, 1.50820196], [2.04647398, 0.530722022, 1.33241606], [-0.858151972, 0.130859002, 1.89579105], [0.517991006, -0.457031012, 1.73817503], [-0.210722998, 0.792042971, -0.506018996], [0.364625007, 0.866433978, -0.838624001], [0.151858002, 0.0408940017, 1.86678898], [1.19396996, -0.808000028, 1.89785695], [0.502444983, 1.13232505, -1.34014404], [1.35156298, 1.44417596, 0.272161007]]
null
[[0.1514417866607282, 0.0011230847315082731, -3.454425640811348E-4], [0.0011230847315082731, 0.1592152055449591, -5.324318922929074E-4], [-3.454425640811348E-4, -5.324318922929074E-4, 0.15558788385985167]]
true
null
null
-1,121.3585
null
4.14893
1.755601
{"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
2025-04-16T19:44:44
3758118554543080187853538836720961473703979831032802053018723004344928019945174572177523326327412224871514464805738442595250598388459868719569004281347284
PO_3758118554543080187853538
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_52451" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:10
10046605115889614670371452368011900195927254095865224739334288305101803420678700246211087289665216450984097869635491155741040203202516284664506030226159283
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.
[ "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
Al108
Al
A
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
[ "Al" ]
[ 1 ]
1
108
[ [ 11.626503944396973, 0, 0 ], [ 0, 12.368620872497559, 0 ], [ 0, 0, 12.368620872497559 ] ]
[ [ 11.6157398, 12.2558899, 12.3667097 ], [ 1.88296998, 2.1436801, 12.1570101 ], [ 1.81426001, 0.0715899989, 2.06902003 ], [ 0.117090002, 2.14574003, 2.06223989 ], [ 3.73807001, 0.0175599996, 12.3247099 ], [ 6.02896023, 2.09698009, 0.157890007 ], [ 5.87119007, 0.112620004, 1.97024 ], [ 3.71881008, 1.99234998, 1.84906006 ], [ 7.84860992, 12.3060303, 0.0971900001 ], [ 9.82044983, 1.94306004, 0.125290006 ], [ 9.68805027, 0.0811899975, 2.15825009 ], [ 7.79566002, 2.2172699, 2.20543003 ], [ 11.6247597, 4.25361013, 0.141690001 ], [ 2.08763003, 4.31652021, 1.95045996 ], [ 3.95564008, 3.87900996, 0.0552899987 ], [ 5.72937012, 4.05859995, 2.21135998 ], [ 7.76900005, 4.10636997, 0.0706899986 ], [ 9.62592983, 4.14899015, 2.11145997 ], [ 11.4779501, 0.0947699994, 4.14420986 ], [ 2.03079009, 2.07249999, 4.08740997 ], [ 3.94500995, 0.231289998, 4.15191984 ], [ 5.63167, 2.14349008, 3.93965006 ], [ 7.83593988, 0.150490001, 4.08801985 ], [ 9.69414997, 2.12167001, 4.18625021 ], [ 0.106550001, 4.1666398, 4.16451979 ], [ 3.7809701, 4.12195015, 4.03237009 ], [ 7.76117992, 4.06141996, 4.25800991 ], [ 1.9964, 12.23351, 6.03282022 ], [ 0.157250002, 2.0281601, 6.04725981 ], [ 5.8417902, 0.0879900008, 6.04265022 ], [ 3.78045988, 2.13459992, 6.40686989 ], [ 9.64095974, 12.3195496, 6.19492006 ], [ 7.67041016, 2.00123, 6.14697981 ], [ 1.86650002, 4.08234978, 6.03935003 ], [ 5.73052979, 4.13425016, 6.03164005 ], [ 9.8376503, 3.80275989, 6.23631001 ], [ 0.00104999996, 0.0271099992, 8.19365025 ], [ 1.93657005, 2.16080999, 8.46127987 ], [ 1.94182003, 12.1393099, 10.1083097 ], [ 11.4096498, 2.05299997, 10.3216105 ], [ 3.83722997, 12.2304001, 8.26389027 ], [ 5.79632998, 2.09805989, 8.22247028 ], [ 5.96641016, 0.0305300001, 10.4392099 ], [ 4.01915979, 1.94491994, 10.3334103 ], [ 7.74186993, 0.128710002, 8.15818977 ], [ 9.80154991, 2.04885006, 8.27884007 ], [ 9.7411499, 12.2908001, 10.3972101 ], [ 7.79323006, 2.11663008, 10.35571 ], [ 11.56884, 4.17958021, 8.33893013 ], [ 1.96416998, 4.07700014, 10.4085102 ], [ 3.80895996, 4.12454987, 8.34146976 ], [ 5.76089001, 4.20253992, 10.1968098 ], [ 7.79826021, 4.25896978, 8.23124027 ], [ 9.70324993, 4.03666019, 10.4817104 ], [ 2.15225005, 6.09218979, 12.30931 ], [ 0.05167, 6.19219017, 2.11324 ], [ 5.68170977, 6.17609978, 12.2620201 ], [ 4.04618979, 6.10791016, 2.09067988 ], [ 9.41158009, 6.08613014, 0.171289995 ], [ 7.56244993, 6.20460987, 2.15142989 ], [ 0.0248499997, 7.91445017, 12.3330297 ], [ 1.86670995, 10.3821096, 0.093249999 ], [ 2.09886003, 8.12030029, 1.86398005 ], [ 0.0571799986, 10.2768097, 1.98501003 ], [ 3.77427006, 8.3394804, 12.2561502 ], [ 5.78185987, 10.4932098, 0.00853999984 ], [ 5.79801989, 8.36563015, 2.0804801 ], [ 3.89227009, 10.3502102, 2.06946993 ], [ 7.63824987, 8.17951965, 12.3371601 ], [ 9.75524998, 10.0721102, 0.278789997 ], [ 9.7472496, 8.0936203, 2.05701995 ], [ 7.71709013, 10.2196102, 2.20584011 ], [ 1.99539006, 6.13123989, 4.13449001 ], [ 5.83159018, 6.31638002, 4.06431007 ], [ 9.55671978, 6.27338982, 4.11266994 ], [ 0.152989998, 8.31945038, 3.95985007 ], [ 1.83753002, 10.5328102, 4.01125002 ], [ 3.87176991, 8.34080029, 3.94344997 ], [ 5.74862003, 10.4755096, 4.22343016 ], [ 7.6726799, 8.45584011, 4.26567984 ], [ 9.73834991, 10.2774096, 4.23415995 ], [ 11.4432096, 6.03913021, 6.18450022 ], [ 3.8563199, 6.25028992, 6.18725014 ], [ 7.80780983, 6.28283978, 6.24503994 ], [ 1.83899999, 8.2063303, 6.0472002 ], [ 0.0699200034, 10.3521099, 6.12077999 ], [ 5.76055002, 8.15762997, 6.38709021 ], [ 3.90068007, 10.2698097, 6.06982994 ], [ 9.84375, 8.23787975, 5.9825201 ], [ 7.60835981, 10.4297104, 6.25181007 ], [ 1.95474005, 6.0542798, 8.14688015 ], [ 0.00462999986, 6.05454016, 10.2846098 ], [ 5.90386009, 6.20218992, 8.2462101 ], [ 3.78161001, 6.13050985, 10.2768097 ], [ 9.65764046, 6.25767994, 8.48900986 ], [ 7.6903801, 6.17269993, 10.4458103 ], [ 0.0493399985, 8.20993996, 8.03188038 ], [ 2.04967999, 10.2689104, 8.12265968 ], [ 1.74303997, 8.20952034, 10.0724096 ], [ 11.5297499, 10.1278095, 10.1819096 ], [ 3.77390003, 8.12749004, 8.41983032 ], [ 5.6701498, 10.4010096, 8.1782198 ], [ 5.99275017, 8.38430023, 10.1846104 ], [ 3.91293001, 10.2093096, 10.3068104 ], [ 7.83673, 8.23427963, 8.37833023 ], [ 9.78485012, 10.3935099, 8.16514969 ], [ 9.65579033, 7.98647022, 10.4132099 ], [ 7.88465977, 10.4452105, 10.2531099 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8506213308414515791637324442663079774088091533514632672185920317147481995636738114957066119851717039468443994691773193142459309563350010090800964572687185
1
VASP
DFT-PBE
null
[[0.0333050005, 0.252682, -0.190005004], [-0.328260005, -0.660676003, 0.360821009], [0.336787999, -0.126461998, -0.0598770007], [-0.184064001, 0.233460993, 0.119165003], [0.227804005, -0.0854000002, -0.0562440008], [-0.496710986, -0.134571001, -0.553022981], [-0.238417, -0.323704988, 0.470708996], [0.281628013, -0.0642239973, 0.585868001], [0.2465, 0.0300929993, -0.0604799986], [-0.523240983, 0.394616008, 0.0292019993], [0.167796001, -0.379063994, -0.301382989], [-1.76000001E-4, -0.458772004, -0.256989986], [-0.0847769976, -0.189309999, -0.274830997], [-0.654694974, -0.701983988, 0.302646995], [0.312047988, 0.724125981, -0.589406013], [0.525507987, 0.36925301, -0.695779026], [-0.510098994, -0.230881006, -0.0293450002], [0.420621008, 0.0714149997, 0.31416899], [0.467449993, -0.146825999, -0.137195006], [-0.268119991, -0.001498, -0.113341004], [-0.418933004, -0.841068983, -0.388395995], [0.608787, -0.154580995, 0.720454991], [-0.51196003, -0.453586012, 0.016361], [0.280836999, -0.0142529998, -0.243186995], [-0.742461979, -0.0618170016, -0.850829005], [0.235963002, 0.108709998, 0.494239002], [0.0375149995, 0.579940975, -0.0470589995], [-0.0753339976, 0.740356028, 0.570716023], [-0.0762669966, -0.518070996, 0.704331994], [-0.466486007, 0.164249003, 0.517261982], [0.0450830013, -0.344655007, -0.520551026], [0.200331002, 0.285104007, 0.0240369998], [0.209851995, 0.555881977, 0.120559998], [0.552388012, 0.271741003, 0.925840974], [0.0439609997, 0.100048997, 0.454522014], [-0.60273999, 0.907274008, 0.0744069964], [0.322584987, 0.0458219983, -0.141963005], [-0.304114997, -0.465023011, -0.359445006], [-0.347021013, 0.484221011, 0.719053984], [1.11645603, -0.245623007, 0.198247001], [0.295587987, 0.943570018, -0.320342988], [0.219631001, 0.0439760014, 0.111125], [-0.387401998, 0.075158, -0.466324002], [-0.182916, 0.0792659968, 0.0279920008], [-0.0405309983, -0.212870002, 0.562216997], [-0.649565995, -0.114248, -0.301602006], [-0.0344320014, 0.129096001, -0.234860003], [-0.0196729992, -0.0711639971, -0.139244005], [0.199081004, -0.267343014, -0.205681995], [-0.166344002, 0.192123994, -0.318688989], [0.290978014, 0.0500009991, -0.459111005], [0.271183014, -0.339751005, 0.43285501], [0.0609030016, -0.568960011, -0.0324110016], [-0.274482995, 0.469262004, -0.199223995], [-0.456730992, 0.238371, 0.126500994], [-0.0727910027, -0.214451998, 0.139013007], [-0.0149410004, 0.0165400002, 0.282180995], [-0.292309999, 0.527037024, -0.265771002], [1.04407895, 0.319123, -0.196878999], [0.352757007, -0.0616529994, -0.378138006], [0.0545829982, 0.492873996, -0.0999429971], [0.38419199, -0.494392008, -0.711313009], [-0.54302597, 0.203944996, 0.479777008], [-0.242648005, -0.171817005, 0.615822971], [0.653145015, -0.210495993, -0.297340989], [0.174322993, -0.677583992, 0.0753879994], [-0.0419810005, -0.190212995, -0.389095008], [-0.109146997, 0.392571002, -0.0644909963], [0.072567001, 0.546827972, 0.423709989], [-0.509041011, 0.357282996, -1.00129294], [-0.40169999, 0.262255013, 0.305301011], [0.297968, 0.517129004, -0.307009012], [-0.165849, 0.576887012, -0.102061003], [-0.163600996, -0.124814004, 0.919403017], [0.317862004, -0.441038996, -0.0797220021], [-0.121391997, -0.179725006, -0.0295000002], [0.526314974, -0.598213017, -0.0674059987], [-0.221029997, -0.0846100003, 0.707085013], [0.302397996, -0.207458004, -0.668492973], [-0.0444989987, -0.449476004, -0.0275229998], [-0.229168996, 0.299804986, -0.524912], [0.258722007, 0.209336996, 0.0821710005], [0.0908889994, -0.27837199, -0.114359997], [0.105824001, -0.274208009, -0.0523770005], [0.59622401, -0.0386199988, 0.0344090015], [-0.140887007, -0.109119996, 0.170496002], [0.115225002, 0.496849, -0.468131989], [-0.335581988, -0.232794002, 0.157618999], [-0.375196993, 0.108315997, 0.656000972], [0.505840003, -0.480704993, 0.0459299982], [-0.42988199, 0.270471007, -0.0608269982], [0.250842005, 0.0897440016, 0.366575986], [-0.48940599, -0.0867900029, 0.122638002], [0.402016014, 0.233237997, -0.151782006], [0.0904730037, -0.526301026, -0.901437998], [-0.130785003, -0.377781004, -0.31110701], [-0.480823994, 0.00936899986, 0.207679003], [-0.515690029, -0.280413985, -0.0743879974], [0.356032014, -0.128566995, 0.84216702], [0.0613070019, 0.264207989, 0.478166014], [0.52631402, 0.147548005, -0.688574016], [0.662941992, -0.331607997, 0.248437002], [-0.777665019, -0.133506, 0.454768002], [-0.159806997, 0.230334997, 0.106888004], [0.264382988, 0.590386987, -0.798738003], [-0.503036022, -0.483462006, -0.0173330009], [0.30369699, 0.957638979, 0.372857988], [-0.223639995, -0.614961982, 0.118977003]]
null
[[0.020169205804454093, 1.9112749245279713E-4, -4.313132466350367E-4], [1.9112749245279713E-4, 0.011594233593749866, -3.79546169944961E-5], [-4.313132466350367E-4, -3.79546169944961E-5, 0.011703772078909118]]
true
null
null
-398.197
null
1.178712
0.626125
{"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
2025-04-17T00:22:06
1936649159399836210597026519759031580219084160575960326747857041815293711377269899064992699721973304222450909395435784576688053076798335296466870757976247
PO_1936649159399836210597026
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_2326" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:07:28
10047907750746521971239095735168069189282503470808415620127800916432742080191366064346207606928788564345000862155313250067055680279092238689944628162271736
CO_1004790775074652197123909
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
Al24Pd12
Al2Pd
A2B
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
[ "Al", "Pd" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
36
[ [ 12.347850799560547, 0, 0 ], [ 0, 14.886813163757324, 0 ], [ 0, 0, 3.0618999004364014 ] ]
[ [ 10.8414097, 1.12098002, 0 ], [ 5.81583977, 1.81619, 0 ], [ 1.28418005, 3.51328993, 0 ], [ 9.82888985, 4.42138004, 0 ], [ 7.10000992, 6.32690001, 0 ], [ 1.41999996, 7.17543983, 0 ], [ 10.9278498, 7.71136999, 0 ], [ 5.24783993, 8.55992031, 0 ], [ 2.51896, 10.4654303, 0 ], [ 11.0636702, 11.3735304, 0 ], [ 6.53201008, 13.0706196, 0 ], [ 1.50644004, 13.7702999, 0 ], [ 7.59392977, 0.270940006, 1.53094995 ], [ 0.924849987, 1.12098002, 1.53094995 ], [ 3.65495992, 3.0220201, 1.53094995 ], [ 7.45809984, 3.93011999, 1.53094995 ], [ 11.9897604, 5.62722015, 1.53094995 ], [ 4.66749001, 6.32690001, 1.53094995 ], [ 7.68035984, 8.55992031, 1.53094995 ], [ 0.356849998, 9.25959969, 1.53094995 ], [ 4.88975, 10.9566898, 1.53094995 ], [ 8.69289017, 11.86479, 1.53094995 ], [ 11.4217596, 13.7702999, 1.53094995 ], [ 4.75392008, 14.6188498, 1.53094995 ], [ 3.03757, 1.00933003, 0 ], [ 8.52001953, 2.14369988, 0 ], [ 5.38365984, 4.34695005, 0 ], [ 6.96419001, 10.5398598, 0 ], [ 3.82783008, 12.7431097, 0 ], [ 9.31027985, 13.8745098, 0 ], [ 11.5575895, 3.0964601, 1.53094995 ], [ 2.34609008, 5.2997098, 1.53094995 ], [ 9.21150017, 6.43109989, 1.53094995 ], [ 3.13634992, 8.45571041, 1.53094995 ], [ 10.0017595, 9.58710957, 1.53094995 ], [ 0.792729974, 11.7903605, 1.53094995 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3367748823314877461966150108414233908017076663480427565767831565627541772007103731034670202126094176149365083624014256076246841592898393623906184599331334
1
VASP
DFT-PBE
null
[[-0.0529550016, -0.0172780007, 0.0], [0.0293119997, -0.0284250006, 0.0], [0.0365610011, 0.0231059995, 0.0], [-0.0285880007, -0.0580659993, 0.0], [8.92999989E-4, -0.0191690009, 0.0], [-0.0160879996, -0.0338059999, 0.0], [0.0150250001, 0.0335609987, 0.0], [-0.00114299997, 0.0191169996, 0.0], [0.0285439994, 0.0562409982, 0.0], [-0.0256990008, -0.0112460004, 0.0], [-0.0316210017, 0.0366979986, 0.0], [0.0412399992, -0.00720900018, 0.0], [-0.0161169991, 0.0126689998, 0.0], [0.0198490005, -0.0142860003, 0.0], [-0.0282439999, 0.0514830016, 0.0], [0.0319419987, -0.0116849998, 0.0], [0.0355539992, 0.0333789997, 0.0], [-0.0472860001, -0.0176529996, 0.0], [0.0469270013, 0.0176139995, 0.0], [-0.0291280001, -0.0285720006, 0.0], [-0.0318779983, 0.013855, 0.0], [0.0274190009, -0.0588430017, 0.0], [-0.0020049999, -0.00878500007, 0.0], [0.0203729998, -0.0369950011, 0.0], [-0.0303119998, -0.00901100039, 0.0], [0.038612999, -0.014405, 0.0], [-0.0524060018, 0.0473649986, 0.0], [0.0528610013, -0.0482060015, 0.0], [-0.042022001, 0.0215109996, 0.0], [0.0285529997, 0.0351280011, 0.0], [-0.0524530001, -0.0284579992, 0.0], [0.0396110006, 0.0213179998, 0.0], [-0.0266479999, 0.0254410002, 0.0], [0.0268179998, -0.0256069992, 0.0], [-0.0404740013, -0.0210229997, 0.0], [0.0349709988, 0.0502430014, 0.0]]
null
[[0.001547450991240928, -5.242867665741937E-6, 0.0], [-5.242867665741937E-6, 0.0015499042164028563, 0.0], [0.0, 0.0, 0.001220171343546296]]
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"}
MD_5823992481922259372942225
2025-04-16T19:44:09
3200296995855069743113877235250734963737924935274748334963953698886321555143201502000720227617009728579759995135844133020991812444531546494791434107413878
PO_3200296995855069743113877
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_70997" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:23
1005283734491210032094850685941696355042417986699523479326362715486446152166194888796484655397769310142374019917870106291404683973856146122915671439869898
CO_1005283734491210032094850
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
Al8Cr22
Al4Cr11
A11B4
[ 13, 13, 13, 13, 13, 13, 13, 13, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 ]
[ "Al", "Cr" ]
[ 0.26666666666666666, 0.7333333333333333 ]
2
30
[ [ 8.913578987121582, 0, 0 ], [ 0, 8.913578987121582, 0 ], [ 0, 0, 4.762293815612793 ] ]
[ [ 4.09133005, 1.24790001, 0 ], [ 1.24790001, 4.09133005, 0 ], [ 7.66567993, 4.82224989, 0 ], [ 4.82224989, 7.66567993, 0 ], [ 5.70468998, 0.361889988, 2.38115001 ], [ 8.54811954, 3.20888996, 2.38115001 ], [ 0.361889988, 5.70468998, 2.38115001 ], [ 3.20888996, 8.54811954, 2.38115001 ], [ 0, 0, 0 ], [ 6.72083998, 0.692589998, 0 ], [ 8.21831989, 2.19273996, 0 ], [ 3.70805001, 3.70805001, 0 ], [ 5.20553017, 5.20553017, 0 ], [ 0.692589998, 6.72083998, 0 ], [ 2.19273996, 8.21831989, 0 ], [ 1.61336005, 1.61336005, 1.18104994 ], [ 7.30022001, 7.30022001, 1.18104994 ], [ 6.0701499, 2.84343004, 1.20009995 ], [ 2.84343004, 6.0701499, 1.20009995 ], [ 8.16483974, 0.745180011, 2.38115001 ], [ 3.76152992, 2.26405001, 2.38115001 ], [ 2.26405001, 3.76152992, 2.38115001 ], [ 4.45678997, 4.45678997, 2.38115001 ], [ 6.64952993, 5.15205002, 2.38115001 ], [ 5.15205002, 6.64952993, 2.38115001 ], [ 0.745180011, 8.16483974, 2.38115001 ], [ 6.0701499, 2.84343004, 3.56220007 ], [ 2.84343004, 6.0701499, 3.56220007 ], [ 1.61336005, 1.61336005, 3.58124995 ], [ 7.30022001, 7.30022001, 3.58124995 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7292242786685905179377374932898821460643705943178334153065891945580262562515218974875981902777443833768390961559480028758331109986594814908433623768988405
1
VASP
DFT-PBE
null
[[-6.65E-4, -0.0195879992, 0.0], [-0.0195879992, -6.65E-4, 0.0], [0.0141319996, -8.30999983E-4, 0.0], [-8.30999983E-4, 0.0141319996, 0.0], [-0.0177640002, 0.0297110006, 0.0], [-0.00882100035, -0.00181000005, 0.0], [0.0297110006, -0.0177640002, 0.0], [-0.00181000005, -0.00882100035, 0.0], [0.00171999994, 0.00171999994, 0.0], [-0.350185007, -0.230538994, 0.0], [0.247537002, 0.343098015, 0.0], [-0.245830998, -0.245830998, 0.0], [0.243817002, 0.243817002, 0.0], [-0.230538994, -0.350185007, 0.0], [0.343098015, 0.247537002, 0.0], [0.00602900004, 0.00602900004, 0.00926900003], [-0.0156379994, -0.0156379994, 0.00881600007], [0.00873299967, -0.0129840001, -0.0115120001], [-0.0129840001, 0.00873299967, -0.0115120001], [-0.260749996, 0.299589992, 0.0], [0.259624004, -0.355031013, 0.0], [-0.355031013, 0.259624004, 0.0], [8.6E-5, 8.6E-5, 0.0], [0.344512999, -0.264290988, 0.0], [-0.264290988, 0.344512999, 0.0], [0.299589992, -0.260749996, 0.0], [0.00873299967, -0.0129840001, 0.0115120001], [-0.0129840001, 0.00873299967, 0.0115120001], [0.00602900004, 0.00602900004, -0.00926900003], [-0.0156379994, -0.0156379994, -0.00881600007]]
null
[[0.0034414245773021334, -1.9217607222745467E-5, 0.0], [-1.9217607222745467E-5, 0.0034414245773021334, 0.0], [0.0, 0.0, 0.0023621742140453035]]
true
null
null
-237.2144
null
0.439831
0.174246
{"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
2025-04-17T00:26:41
5983231938667310121670569123330003961786391154417172245526431617755649558376533666784704307700375480671079954269765424933858814097966621708929544801975029
PO_5983231938667310121670569
null
null
null
[ "unep_v1__trainset_combined-train-xyz_train__index_72745" ]
[ "DS_14h4rvviya0k_0" ]
2024-09-24T16:08:24
10054389069851834622037830555285600055791323833096561035066254999326185511261620681665900426423609791856025294849207227606169963871991259934649293666504691
CO_1005438906985183462203783
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
Mg87Pt21
Mg29Pt7
A29B7
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Mg", "Pt" ]
[ 0.8055555555555556, 0.19444444444444445 ]
2
108
[ [ 32.84080123901367, 0, 0 ], [ 0, 32.84080123901367, 0 ], [ 0, 0, 32.84080123901367 ] ]
[ [ 11.63904, 3.20310998, 2.66074991 ], [ 13.0061398, 30.2345791, 29.3037605 ], [ 3.87227988, 4.60247993, 0.38925001 ], [ 16.3031406, 23.8516407, 4.70069981 ], [ 5.11425018, 2.44681001, 31.0309696 ], [ 12.3985004, 28.8565006, 31.3323193 ], [ 13.4930296, 5.5700202, 2.01617002 ], [ 30.9497509, 27.0231304, 32.09235 ], [ 8.51527977, 3.90179992, 29.9024506 ], [ 28.8143291, 29.7845898, 31.9521198 ], [ 29.6723003, 1.62878001, 27.8334007 ], [ 24.8705597, 22.1005592, 27.4718609 ], [ 24.2808495, 25.1765995, 23.8835201 ], [ 32.2809792, 30.7333794, 32.3792915 ], [ 20.2528191, 23.61586, 0.935940027 ], [ 21.8843098, 24.6609497, 3.22898006 ], [ 8.34984016, 5.48661995, 0.236450002 ], [ 18.3074894, 25.6421108, 2.61574006 ], [ 0.889720023, 26.1852608, 3.86237001 ], [ 24.3194695, 22.5243092, 23.0574894 ], [ 24.1719093, 31.4318008, 9.9821701 ], [ 5.85949993, 22.8841, 16.4556007 ], [ 8.39503002, 27.6680508, 21.5207996 ], [ 10.3213902, 28.0243397, 18.18894 ], [ 23.7079697, 27.5125904, 6.94711018 ], [ 18.7733707, 25.9006901, 9.59805965 ], [ 22.5729694, 0.748149991, 16.3287601 ], [ 25.5868797, 25.4937401, 7.30853987 ], [ 18.0336494, 25.3041706, 7.2547102 ], [ 21.8166904, 2.4219799, 14.3952904 ], [ 3.16798997, 22.5249901, 9.85986996 ], [ 29.4157906, 26.2421703, 12.4952097 ], [ 7.56988001, 3.79656005, 8.17996979 ], [ 22.1264992, 23.6557503, 9.4041996 ], [ 17.0021191, 22.8024902, 9.0825901 ], [ 21.3200397, 24.71525, 6.4039402 ], [ 2.37383008, 25.1945496, 6.47117996 ], [ 1.53469002, 18.2805004, 24.6477699 ], [ 13.0454102, 10.1329298, 5.27991009 ], [ 10.2789001, 8.87261963, 1.26319003 ], [ 8.73009968, 12.16257, 28.1619205 ], [ 19.0551891, 10.0047503, 5.41455984 ], [ 26.1684093, 19.7150097, 5.71955013 ], [ 6.20023012, 14.43015, 29.9472809 ], [ 5.07861996, 6.98752022, 31.100071 ], [ 3.68256998, 14.8161297, 26.5104809 ], [ 1.54824996, 12.9312801, 28.0646896 ], [ 9.27225971, 10.6118298, 31.0620804 ], [ 13.7476501, 8.9794302, 1.45614004 ], [ 24.0594597, 15.2601805, 32.5141602 ], [ 17.6840992, 16.9729404, 27.1714191 ], [ 19.5643291, 10.1374702, 25.8632393 ], [ 4.16481018, 9.41571999, 26.8596306 ], [ 7.33565998, 9.90305042, 28.3665009 ], [ 31.1366501, 16.8284492, 26.4938507 ], [ 28.7902203, 22.1904907, 31.9489708 ], [ 4.49846983, 11.3872499, 29.50173 ], [ 31.7512798, 9.45337963, 29.1013908 ], [ 23.4732208, 21.27668, 0.166800007 ], [ 22.1096992, 9.94976044, 30.3898296 ], [ 17.2668304, 13.3182001, 24.3408699 ], [ 25.5851803, 19.7480793, 1.99739003 ], [ 27.5693302, 14.7816896, 31.5087891 ], [ 8.47194004, 7.36990023, 30.0879803 ], [ 18.0687199, 6.96234989, 2.38408995 ], [ 15.8957396, 11.6210804, 4.23361015 ], [ 32.7784195, 15.2437897, 28.4599991 ], [ 16.9263096, 12.2318697, 0.911539972 ], [ 1.02318001, 12.38696, 4.17315006 ], [ 15.1506596, 7.78662014, 4.52958012 ], [ 16.2207108, 12.7609596, 27.9366703 ], [ 11.9938402, 7.66936016, 3.75602007 ], [ 13.3557901, 14.1053801, 32.0189209 ], [ 25.8715801, 16.7791004, 4.98980999 ], [ 15.7109404, 9.06035042, 14.4116697 ], [ 4.58857012, 21.1725101, 18.3747902 ], [ 17.7170696, 17.5752106, 6.03234005 ], [ 12.73314, 8.26072025, 18.8318596 ], [ 23.1427307, 21.6244392, 7.07726002 ], [ 19.175211, 14.6152601, 22.1449203 ], [ 24.9684105, 8.98495007, 9.78779984 ], [ 21.2371902, 18.0787907, 10.8712797 ], [ 20.4526291, 16.2480202, 5.99899006 ], [ 15.1943398, 6.34400988, 16.8947105 ], [ 19.5463791, 12.75383, 11.3549099 ], [ 1.29258001, 19.6977901, 8.35581017 ], [ 15.2936697, 14.1764698, 21.9312401 ], [ 19.2273903, 23.0823593, 4.08318996 ], [ 19.6383591, 22.9360104, 7.62054014 ], [ 16.2779408, 19.2031307, 4.43746996 ], [ 19.0695801, 17.3712006, 3.88759995 ], [ 21.4604206, 20.7952499, 2.48885989 ], [ 22.5960808, 18.4091301, 0.961839974 ], [ 20.0238209, 17.0418091, 0.868550003 ], [ 22.9600697, 17.6523895, 5.30495024 ], [ 17.7801704, 18.4347496, 1.63882995 ], [ 22.4560204, 20.0869198, 4.37375021 ], [ 19.0597095, 20.8498497, 1.83138001 ], [ 21.6620197, 15.8857698, 2.42820001 ], [ 23.944521, 17.3445301, 2.7827301 ], [ 19.3491898, 19.3572807, 32.6726112 ], [ 20.9040298, 18.3671207, 2.69086003 ], [ 16.9138203, 21.5466309, 3.47193003 ], [ 18.7979393, 19.8501492, 4.47006989 ], [ 18.2982502, 21.3446102, 6.27510023 ], [ 20.6191692, 20.7343502, 8.03439999 ], [ 20.3288403, 19.1192398, 5.94840002 ], [ 20.9025593, 21.7730103, 5.73534012 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3947898862502095615046220334374608086244547637570084935064430696121963164401461510453498701695085873526368952173314655845332543741927277477923264960395952
1
VASP
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

Downloads last month
5