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 | Pnn2 (34) | 10.470 | 11.250 | 5.850 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnn2 (34) | 10.150 | 11.234 | 5.950 | 90.00 | 90.00 | 90.00 | -413.179 eV | 0.82% | Download CIF |
| MACE-OFF | Pnn2 (34) | 10.374 | 11.092 | 5.697 | 90.00 | 90.00 | 90.00 | -87652.479 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pnn2 (34) | 10.557 | 11.353 | 5.904 | 90.00 | 90.00 | 90.00 | -411.270 eV | 0.44% | Download CIF |
| GAFF+MACE | Pnn2 (34) | 10.025 | 11.236 | 5.996 | 90.00 | 90.00 | 90.00 | -413.171 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pnn2 (34) | 10.360 | 11.081 | 5.677 | 90.00 | 90.00 | 90.00 | -87652.467 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pnn2 (34) | 10.366 | 11.356 | 6.030 | 90.00 | 90.00 | 90.00 | -411.238 eV | 0.83% | 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.