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 | Cc (9) | 10.734 | 14.786 | 8.533 | 90.00 | 97.05 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.671 | 14.673 | 8.555 | 90.00 | 96.84 | 90.00 | -897.587 eV | 0.29% | Download CIF |
| MACE-OFF | Cc (9) | 10.248 | 14.290 | 8.465 | 90.00 | 96.39 | 90.00 | -99684.286 kJ/mol | 1.51% | Download CIF |
| UMA Best | Cc (9) | 10.735 | 14.795 | 8.539 | 90.00 | 97.02 | 90.00 | -894.200 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 11.928 | 13.868 | 7.996 | 90.00 | 92.78 | 90.00 | -897.228 eV | 4.33% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.585 | 14.150 | 8.328 | 90.00 | 93.38 | 90.00 | -99684.006 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | Cc (9) | 11.099 | 14.479 | 8.472 | 90.00 | 95.06 | 90.00 | -894.062 eV | 1.22% | 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.