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) | 7.276 | 14.888 | 23.041 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.221 | 14.748 | 22.764 | 90.00 | 90.00 | 90.00 | -1711.862 eV | 0.48% | Download CIF |
| MACE-OFF | Pbca (61) | 7.205 | 14.677 | 22.647 | 90.00 | 90.00 | 90.00 | -223319.281 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pbca (61) | 7.262 | 14.874 | 23.128 | 90.00 | 90.00 | 90.00 | -1705.042 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.251 | 14.769 | 22.588 | 90.00 | 90.00 | 90.00 | -1711.802 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.259 | 14.752 | 22.553 | 90.00 | 90.00 | 90.00 | -223319.193 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.292 | 15.340 | 23.227 | 90.00 | 90.00 | 90.00 | -1704.565 eV | 0.68% | 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.