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 | P-1 (2) | 6.557 | 8.415 | 11.396 | 98.27 | 105.83 | 90.59 | - | - | Download CIF |
| MACE | P-1 (2) | 6.395 | 7.848 | 11.129 | 78.21 | 75.18 | 88.82 | -413.053 eV | 6.78% | Download CIF |
| MACE-OFF | P-1 (2) | 6.300 | 7.988 | 11.191 | 98.34 | 105.81 | 90.05 | -40794.064 kJ/mol | 1.86% | Download CIF |
| UMA Best | P-1 (2) | 6.555 | 8.396 | 11.399 | 98.20 | 105.81 | 90.70 | -411.245 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.519 | 7.966 | 11.164 | 98.05 | 105.78 | 93.46 | -412.791 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.396 | 8.006 | 11.108 | 80.96 | 73.40 | 87.69 | -40794.046 kJ/mol | 6.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.574 | 8.267 | 11.216 | 96.84 | 105.83 | 93.22 | -411.239 eV | 0.98% | 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.