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 | P21 (4) | 6.000 | 12.813 | 9.178 | 90.00 | 94.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.964 | 12.675 | 9.194 | 90.00 | 94.77 | 90.00 | -489.005 eV | 0.34% | Download CIF |
| MACE-OFF | P21 (4) | 5.904 | 12.534 | 9.150 | 90.00 | 96.02 | 90.00 | -51970.408 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 6.004 | 12.814 | 9.186 | 90.00 | 94.50 | 90.00 | -486.842 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.061 | 12.423 | 9.151 | 90.00 | 95.95 | 90.00 | -488.988 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.051 | 12.281 | 9.135 | 90.00 | 95.94 | 90.00 | -51970.392 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 6.119 | 12.478 | 9.248 | 90.00 | 94.78 | 90.00 | -486.804 eV | 0.93% | 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.