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) | 7.601 | 12.898 | 22.212 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.484 | 12.457 | 21.306 | 90.00 | 90.00 | 90.00 | -1436.181 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 7.355 | 12.778 | 22.106 | 90.00 | 90.00 | 90.00 | -189848.022 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 7.602 | 12.905 | 22.223 | 90.00 | 90.00 | 90.00 | -1433.364 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.423 | 12.371 | 21.182 | 90.00 | 90.00 | 90.00 | -1436.705 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.385 | 12.676 | 21.855 | 90.00 | 90.00 | 90.00 | -189847.909 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.618 | 12.920 | 22.073 | 90.00 | 90.00 | 90.00 | -1433.070 eV | 0.17% | 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.