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) | 8.606 | 14.489 | 30.030 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.336 | 14.325 | 28.618 | 90.00 | 90.00 | 90.00 | -2268.660 eV | 1.50% | Download CIF |
| MACE-OFF | P212121 (19) | 8.327 | 14.135 | 29.817 | 90.00 | 90.00 | 90.00 | -205745.964 kJ/mol | 1.07% | Download CIF |
| UMA Best | P212121 (19) | 8.547 | 14.333 | 29.725 | 90.00 | 90.00 | 90.00 | -2258.145 eV | 0.46% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.323 | 14.789 | 28.213 | 90.00 | 90.00 | 90.00 | -2267.817 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.482 | 14.736 | 28.496 | 90.00 | 90.00 | 90.00 | -205745.294 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.567 | 14.862 | 28.857 | 90.00 | 90.00 | 90.00 | -2257.751 eV | 1.15% | 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.