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) | 6.580 | 7.700 | 15.225 | 80.44 | 89.95 | 75.96 | - | - | Download CIF |
| MACE | P-1 (2) | 6.657 | 7.705 | 14.384 | 78.89 | 88.78 | 77.83 | -481.277 eV | 1.55% | Download CIF |
| MACE-OFF | P-1 (2) | 6.655 | 7.667 | 14.772 | 81.21 | 89.77 | 75.40 | -72052.135 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 6.660 | 7.776 | 15.332 | 80.16 | 89.80 | 75.92 | -477.286 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.596 | 7.797 | 14.361 | 79.59 | 87.08 | 76.22 | -481.282 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.421 | 8.027 | 14.596 | 82.22 | 88.62 | 73.89 | -72052.109 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.471 | 8.213 | 14.907 | 81.46 | 88.16 | 73.82 | -477.247 eV | 2.19% | 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.