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) | 5.414 | 9.806 | 20.005 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.728 | 10.635 | 14.768 | 90.00 | 90.00 | 90.00 | -491.483 eV | 7.89% | Download CIF |
| MACE-OFF | P212121 (19) | 5.978 | 9.199 | 16.357 | 90.00 | 90.00 | 90.00 | -86155.509 kJ/mol | 5.81% | Download CIF |
| UMA Best | P212121 (19) | 5.412 | 9.801 | 19.999 | 90.00 | 90.00 | 90.00 | -713.065 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.389 | 9.533 | 19.518 | 90.00 | 90.00 | 90.00 | -715.887 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.618 | 9.235 | 19.570 | 90.00 | 90.00 | 90.00 | -86992.241 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.407 | 9.739 | 19.868 | 90.00 | 90.00 | 90.00 | -712.980 eV | 0.25% | 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.