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 | Pbca (61) | 8.640 | 18.682 | 20.187 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.287 | 18.635 | 19.181 | 90.00 | 90.00 | 90.00 | -2184.043 eV | 1.56% | Download CIF |
| MACE-OFF | Pbca (61) | 8.500 | 18.177 | 19.706 | 90.00 | 90.00 | 90.00 | -253853.768 kJ/mol | 1.12% | Download CIF |
| UMA | Pbca (61) | 8.618 | 18.511 | 19.703 | 90.00 | 90.00 | 90.00 | -2171.916 eV | 0.60% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.472 | 18.258 | 18.850 | 90.00 | 90.00 | 90.00 | -2183.749 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.568 | 18.268 | 19.470 | 90.00 | 90.00 | 90.00 | -253854.085 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 8.624 | 18.622 | 19.866 | 90.00 | 90.00 | 90.00 | -2172.077 eV | 0.35% | 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.