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) | 7.451 | 10.467 | 13.753 | 90.97 | 96.93 | 109.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.196 | 10.317 | 13.550 | 93.06 | 97.38 | 108.73 | -646.668 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 7.222 | 10.105 | 13.635 | 90.92 | 98.08 | 106.95 | -81758.748 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 7.440 | 10.458 | 13.755 | 90.98 | 96.96 | 109.39 | -644.362 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.137 | 10.217 | 13.689 | 96.18 | 96.45 | 107.48 | -646.700 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.199 | 9.985 | 13.710 | 92.64 | 97.16 | 105.97 | -81758.742 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.338 | 10.216 | 13.832 | 92.54 | 96.45 | 108.02 | -644.371 eV | 1.07% | 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.