HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.485 | 7.856 | 15.500 | 94.86 | 96.77 | 116.93 | - | - | Download CIF |
| MACE | P-1 (2) | 7.285 | 7.725 | 15.152 | 96.86 | 94.48 | 116.37 | -532.838 eV | 1.55% | Download CIF |
| MACE-OFF | P-1 (2) | 7.384 | 7.629 | 15.237 | 95.69 | 96.94 | 116.61 | -72397.960 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 7.492 | 7.858 | 15.508 | 94.88 | 96.74 | 116.97 | -529.862 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.209 | 7.984 | 13.974 | 90.59 | 100.05 | 108.29 | -532.741 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.391 | 7.751 | 14.133 | 90.48 | 100.48 | 108.90 | -72397.865 kJ/mol | 3.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.471 | 8.091 | 14.353 | 91.42 | 99.04 | 106.54 | -529.664 eV | 3.26% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.