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 | P-1 (2) | 7.681 | 11.655 | 12.824 | 64.68 | 76.11 | 71.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.618 | 11.489 | 12.626 | 64.14 | 76.42 | 70.95 | -647.148 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 7.558 | 11.293 | 12.638 | 64.99 | 75.74 | 71.95 | -69591.264 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 7.660 | 11.631 | 12.795 | 64.68 | 76.11 | 71.51 | -644.707 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.606 | 11.397 | 12.541 | 65.23 | 77.83 | 71.46 | -647.143 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.430 | 11.152 | 12.729 | 65.00 | 77.30 | 73.25 | -69591.249 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.652 | 11.450 | 12.797 | 65.69 | 76.62 | 71.66 | -644.586 eV | 0.55% | 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.