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) | 7.516 | 20.250 | 22.886 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.491 | 19.646 | 22.066 | 90.00 | 90.00 | 90.00 | -2309.249 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.306 | 19.712 | 22.370 | 90.00 | 90.00 | 90.00 | -261566.664 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 7.506 | 20.004 | 22.838 | 90.00 | 90.00 | 90.00 | -2296.155 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.413 | 19.665 | 22.348 | 90.00 | 90.00 | 90.00 | -2309.034 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.670 | 19.214 | 22.386 | 90.00 | 90.00 | 90.00 | -261566.254 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.790 | 19.501 | 22.795 | 90.00 | 90.00 | 90.00 | -2295.680 eV | 1.29% | 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.