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 | Pnma (62) | 7.254 | 6.470 | 12.273 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.254 | 6.354 | 12.453 | 90.00 | 90.00 | 90.00 | -366.790 eV | 0.54% | Download CIF |
| MACE-OFF | Pnma (62) | 7.210 | 6.166 | 12.096 | 90.00 | 90.00 | 90.00 | -51625.379 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pnma (62) | 7.258 | 6.474 | 12.293 | 90.00 | 90.00 | 90.00 | -368.655 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.356 | 7.171 | 11.853 | 90.00 | 106.20 | 90.00 | -366.926 eV | 5.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.700 | 7.194 | 11.877 | 90.00 | 104.48 | 90.00 | -51625.333 kJ/mol | 5.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.920 | 7.223 | 12.301 | 90.00 | 107.11 | 90.00 | -368.438 eV | 4.33% | 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.