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) | 8.475 | 18.291 | 11.185 | 90.00 | 95.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.481 | 17.741 | 11.074 | 90.00 | 96.57 | 90.00 | -1160.329 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.253 | 18.210 | 11.127 | 90.00 | 96.57 | 90.00 | -135222.837 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.440 | 18.299 | 11.207 | 90.00 | 95.57 | 90.00 | -1153.084 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.478 | 17.685 | 11.073 | 90.00 | 96.76 | 90.00 | -1160.345 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.197 | 17.985 | 11.425 | 90.00 | 95.57 | 90.00 | -135222.820 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.401 | 18.363 | 11.549 | 90.00 | 94.41 | 90.00 | -1152.813 eV | 0.84% | 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.