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) | 49.462 | 7.227 | 6.244 | 90.00 | 94.40 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 49.804 | 7.109 | 6.109 | 90.00 | 93.07 | 90.00 | -1473.919 eV | 0.87% | Download CIF |
| MACE-OFF | Cc (9) | 49.110 | 6.917 | 6.039 | 90.00 | 93.57 | 90.00 | -151869.895 kJ/mol | 1.46% | Download CIF |
| UMA Best | Cc (9) | 49.582 | 7.187 | 6.215 | 90.00 | 94.34 | 90.00 | -1469.039 eV | 0.22% | Download CIF |
| GAFF+MACE | Cc (9) | 50.506 | 7.223 | 5.894 | 90.00 | 95.87 | 90.00 | -1473.443 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 50.388 | 6.974 | 5.846 | 90.00 | 95.39 | 90.00 | -151869.709 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | Cc (9) | 50.512 | 7.258 | 5.969 | 90.00 | 95.66 | 90.00 | -1468.940 eV | 1.28% | 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.