data_dataset_pos
int64 0
1.96M
| mace_mp_energy
float64 -2,613.03
16k
| mace_omat_energy
float64 -2,613.03
16k
| orb_energy
float64 -2,562.33
1.93k
| uma_energy
float64 -2,615.15
1.19k
| immutable_id
stringlengths 4
13
| true_energy
float64 -2,617.15
5.19k
| nsites
int64 1
444
| species_at_sites
stringlengths 5
1.85k
| formation_energy
float64 -904.18
5.21k
| formation_energy_per_atom
float64 -5.46
651
|
|---|---|---|---|---|---|---|---|---|---|---|
1,963,485
| -55.063625
| -55.063625
| -55.17817
| -55.14511
|
agm004741060
| -55.821794
| 12
|
['La' 'La' 'Tb' 'Tb' 'Tb' 'Tb' 'Nd' 'Nd' 'Nd' 'Nd' 'Er' 'Er']
| 0.757407
| 0.063117
|
1,963,486
| -75.452736
| -75.452736
| -75.51247
| -75.506256
|
agm004870857
| -76.313597
| 16
|
['La' 'La' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Tm' 'Tm' 'Tm' 'Tm'
'Sc' 'Sc']
| 0.62941
| 0.039338
|
1,963,487
| -60.823627
| -60.82363
| -60.840874
| -60.844456
|
agm004631262
| -61.532066
| 12
|
['La' 'Sm' 'Sm' 'Sm' 'Sm' 'Sm' 'Sm' 'Y' 'Y' 'Y' 'Er' 'Er']
| 0.240134
| 0.020011
|
1,963,488
| -37.328598
| -37.328598
| -37.394817
| -37.40494
|
agm004865781
| -37.75925
| 8
|
['La' 'La' 'La' 'La' 'Tb' 'Er' 'Er' 'Tm']
| 0.191401
| 0.023925
|
1,963,489
| -43.814754
| -43.814754
| -43.88881
| -43.89506
|
agm004558048
| -44.298621
| 9
|
['La' 'La' 'La' 'La' 'Tb' 'Tb' 'Y' 'Er' 'Er']
| 0.273003
| 0.030334
|
1,963,490
| -23.443237
| -23.443235
| -23.44258
| -23.44682
|
agm004552904
| -23.913379
| 7
|
['Li' 'Li' 'Pm' 'Pm' 'Er' 'Tl' 'Tl']
| -1.287435
| -0.183919
|
1,963,491
| -43.959393
| -43.959393
| -43.83045
| -43.98166
|
agm004827878
| -44.075578
| 8
|
['Li' 'Li' 'Pr' 'Er' 'S' 'S' 'S' 'S']
| -14.388804
| -1.7986
|
1,963,492
| -17.74988
| -17.74988
| -17.779379
| -17.771109
|
agm001412900
| -18.023403
| 4
|
['Pm' 'Lu' 'Tb' 'Er']
| 0.445707
| 0.111427
|
1,963,493
| -84.111275
| -84.11127
| -84.03831
| -84.08438
|
agm004981050
| -85.515151
| 20
|
['Tb' 'Tb' 'Tb' 'Tb' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm'
'Pm' 'Pm' 'Er' 'Er' 'Mg' 'Mg']
| 2.351003
| 0.11755
|
1,963,494
| -15.069751
| -15.06975
| -15.084157
| -15.076739
|
agm001401545
| -15.38118
| 4
|
['Mg' 'Tb' 'Sm' 'Er']
| 0.137073
| 0.034268
|
1,963,495
| -109.427635
| -109.427635
| -107.98721
| -109.40961
|
agm004917798
| -109.670148
| 14
|
['Na' 'Pm' 'Er' 'Er' 'Er' 'Er' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
| -45.657431
| -3.261245
|
1,963,496
| -66.946686
| -66.946686
| -66.994705
| -67.02398
|
agm004698510
| -67.389575
| 15
|
['Na' 'Na' 'Na' 'Er' 'Er' 'Er' 'V' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te']
| -15.413088
| -1.027539
|
1,963,497
| -128.35278
| -128.35278
| -126.8555
| -128.48228
|
agm005078637
| -128.615643
| 18
|
['Nd' 'Nd' 'Er' 'Er' 'Te' 'Te' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O']
| -44.1652
| -2.453622
|
1,963,498
| -54.85822
| -54.858215
| -54.94988
| -54.93514
|
agm004656875
| -55.698273
| 12
|
['Pm' 'Nd' 'Nd' 'Nd' 'Sm' 'Sm' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er']
| 0.181217
| 0.015101
|
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