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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