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) | 11.894 | 7.922 | 17.557 | 90.00 | 97.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.654 | 7.328 | 17.265 | 90.00 | 96.43 | 90.00 | -1082.754 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 11.352 | 7.792 | 17.296 | 90.00 | 95.25 | 90.00 | -118295.241 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 11.776 | 7.892 | 17.508 | 90.00 | 96.53 | 90.00 | -1078.210 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.238 | 7.727 | 17.335 | 90.00 | 96.15 | 90.00 | -1082.682 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.254 | 7.832 | 17.363 | 90.00 | 95.49 | 90.00 | -118295.249 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.558 | 7.904 | 17.439 | 90.00 | 96.25 | 90.00 | -1078.168 eV | 0.72% | 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.