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) | 6.251 | 7.289 | 29.770 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.260 | 7.299 | 29.842 | 90.00 | 90.00 | 90.00 | -963.792 eV | 0.09% | Download CIF |
| MACE-OFF | P212121 (19) | 5.985 | 7.142 | 29.634 | 90.00 | 90.00 | 90.00 | -85547.205 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 6.254 | 7.290 | 29.786 | 90.00 | 90.00 | 90.00 | -959.972 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.071 | 7.553 | 30.314 | 90.00 | 90.00 | 90.00 | -963.459 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.949 | 7.219 | 30.019 | 90.00 | 90.00 | 90.00 | -85547.017 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.104 | 7.393 | 30.150 | 90.00 | 90.00 | 90.00 | -959.781 eV | 0.84% | 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.