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) | 10.444 | 13.972 | 36.151 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.388 | 13.906 | 35.444 | 90.00 | 90.00 | 90.00 | -3320.608 eV | 0.49% | Download CIF |
| MACE-OFF | P212121 (19) | 10.405 | 13.773 | 35.742 | 90.00 | 90.00 | 90.00 | -382446.025 kJ/mol | 0.49% | Download CIF |
| UMA Best | P212121 (19) | 10.446 | 13.974 | 36.156 | 90.00 | 90.00 | 90.00 | -3307.104 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.580 | 14.022 | 36.702 | 90.00 | 90.00 | 90.00 | -3320.376 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.553 | 13.887 | 36.247 | 90.00 | 90.00 | 90.00 | -382445.727 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.679 | 14.102 | 36.581 | 90.00 | 90.00 | 90.00 | -3306.454 eV | 1.57% | 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.