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 | P212121 (19) | 11.636 | 12.590 | 14.641 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.153 | 12.108 | 14.568 | 90.00 | 90.00 | 90.00 | -1402.356 eV | 1.41% | Download CIF |
| MACE-OFF | P212121 (19) | 11.178 | 12.382 | 14.098 | 90.00 | 90.00 | 90.00 | -158147.918 kJ/mol | 1.55% | Download CIF |
| UMA Best | P212121 (19) | 11.487 | 12.599 | 14.585 | 90.00 | 90.00 | 90.00 | -1397.775 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.296 | 12.192 | 14.459 | 90.00 | 90.00 | 90.00 | -1402.069 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.220 | 12.385 | 14.216 | 90.00 | 90.00 | 90.00 | -158147.746 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.493 | 12.508 | 14.578 | 90.00 | 90.00 | 90.00 | -1397.801 eV | 0.38% | 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.