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) | 11.196 | 13.698 | 20.614 | 87.12 | 76.55 | 68.06 | - | - | Download CIF |
| MACE | P-1 (2) | 11.123 | 13.391 | 21.011 | 87.05 | 75.36 | 67.26 | -1856.037 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 10.858 | 13.533 | 20.610 | 87.80 | 77.93 | 69.30 | -229841.996 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 11.373 | 13.660 | 20.882 | 87.35 | 75.40 | 68.26 | -1847.308 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.054 | 13.498 | 20.868 | 86.20 | 75.32 | 67.92 | -1855.219 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.704 | 13.567 | 20.520 | 86.32 | 76.89 | 72.15 | -229841.822 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.537 | 13.831 | 20.762 | 86.82 | 75.66 | 66.73 | -1847.120 eV | 1.02% | 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.