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 | P21/c (14) | 16.275 | 11.840 | 8.805 | 90.00 | 97.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.259 | 11.822 | 8.397 | 90.00 | 95.08 | 90.00 | -1138.459 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 16.210 | 11.577 | 8.603 | 90.00 | 98.06 | 90.00 | -127036.984 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 16.286 | 11.845 | 8.808 | 90.00 | 97.77 | 90.00 | -1133.273 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.266 | 11.812 | 8.404 | 90.00 | 95.07 | 90.00 | -1138.459 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.188 | 11.689 | 8.306 | 90.00 | 95.74 | 90.00 | -127037.178 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.240 | 11.772 | 8.909 | 90.00 | 98.34 | 90.00 | -1133.216 eV | 0.38% | 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.