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 | P42/n (86) | 16.428 | 16.428 | 8.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42/n (86) | 16.585 | 16.585 | 8.389 | 90.00 | 90.00 | 90.00 | -1366.238 eV | 0.35% | Download CIF |
| MACE-OFF Best | P42/n (86) | 16.438 | 16.438 | 8.369 | 90.00 | 90.00 | 90.00 | -276490.362 kJ/mol | 0.02% | Download CIF |
| UMA | P42/n (86) | 16.759 | 16.759 | 8.332 | 90.00 | 90.00 | 90.00 | -1363.321 eV | 0.75% | Download CIF |
| GAFF+MACE | P42/n (86) | 16.942 | 16.942 | 8.253 | 90.00 | 90.00 | 90.00 | -1365.837 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 16.483 | 16.483 | 8.328 | 90.00 | 90.00 | 90.00 | -276490.348 kJ/mol | 0.20% | Download CIF |
| GAFF+UMA | P42/n (86) | 16.849 | 16.849 | 8.231 | 90.00 | 90.00 | 90.00 | -1363.310 eV | 1.13% | 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.