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 | P212121 (19) | 5.425 | 11.475 | 15.002 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.682 | 10.850 | 14.855 | 90.00 | 90.00 | 90.00 | -608.548 eV | 1.86% | Download CIF |
| MACE-OFF | P212121 (19) | 5.376 | 11.147 | 14.884 | 90.00 | 90.00 | 90.00 | -86582.196 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 5.394 | 11.406 | 14.862 | 90.00 | 90.00 | 90.00 | -605.845 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.816 | 10.584 | 14.800 | 90.00 | 90.00 | 90.00 | -608.570 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.180 | 11.350 | 14.946 | 90.00 | 90.00 | 90.00 | -86582.185 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.346 | 11.483 | 14.862 | 90.00 | 90.00 | 90.00 | -605.839 eV | 0.41% | 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.