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) | 9.881 | 12.687 | 15.438 | 109.65 | 90.94 | 95.78 | - | - | Download CIF |
| MACE | P-1 (2) | 9.705 | 12.431 | 14.959 | 110.11 | 90.74 | 97.26 | -1223.170 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 9.728 | 12.257 | 15.006 | 109.78 | 90.94 | 95.76 | -126999.335 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 9.830 | 12.598 | 15.366 | 110.38 | 90.86 | 95.92 | -1216.332 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.645 | 12.375 | 15.019 | 109.33 | 91.94 | 97.05 | -1223.180 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.686 | 12.216 | 14.985 | 107.07 | 91.84 | 96.58 | -126999.234 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.768 | 12.478 | 15.375 | 107.83 | 92.18 | 96.28 | -1215.901 eV | 0.86% | 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.