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) | 6.553 | 11.320 | 23.221 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.405 | 11.130 | 23.163 | 90.00 | 90.00 | 90.00 | -1170.054 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 6.482 | 11.083 | 23.022 | 90.00 | 90.00 | 90.00 | -123115.611 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 6.519 | 11.314 | 23.188 | 90.00 | 90.00 | 90.00 | -1163.217 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.489 | 11.045 | 22.989 | 90.00 | 90.00 | 90.00 | -1169.943 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.568 | 11.067 | 22.618 | 90.00 | 90.00 | 90.00 | -123115.625 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.624 | 11.281 | 22.856 | 90.00 | 90.00 | 90.00 | -1163.091 eV | 0.50% | 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.