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) | 7.421 | 8.168 | 9.834 | 85.63 | 85.62 | 73.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.290 | 8.067 | 9.650 | 86.41 | 86.24 | 73.42 | -403.066 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 7.125 | 8.043 | 9.736 | 85.68 | 85.57 | 73.93 | -42740.451 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 7.424 | 8.175 | 9.841 | 85.65 | 85.61 | 73.25 | -400.741 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.172 | 8.122 | 9.684 | 86.82 | 85.46 | 72.53 | -403.054 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.142 | 8.101 | 9.793 | 85.41 | 83.99 | 72.69 | -42740.437 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.338 | 8.236 | 9.949 | 85.79 | 83.77 | 72.61 | -400.725 eV | 0.76% | 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.