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 | P63/m (176) | 10.216 | 10.216 | 5.971 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P63/m (176) | 10.968 | 10.968 | 5.700 | 90.00 | 90.00 | 120.00 | -364.451 eV | 3.21% | Download CIF |
| MACE-OFF | P63/m (176) | 10.144 | 10.144 | 5.519 | 90.00 | 90.00 | 120.00 | -60155.699 kJ/mol | 1.49% | Download CIF |
| UMA Best | P63/m (176) | 10.413 | 10.413 | 6.113 | 90.00 | 90.00 | 120.00 | -363.098 eV | 1.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.919 | 5.735 | 10.947 | 90.00 | 119.78 | 90.00 | -364.432 eV | 27.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.114 | 5.523 | 10.119 | 90.00 | 119.98 | 90.00 | -60155.690 kJ/mol | 24.96% | Download CIF |
| GAFF+UMA | P21 (4) | 10.359 | 6.164 | 10.362 | 90.00 | 119.88 | 90.00 | -363.084 eV | 24.65% | 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.